LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.993 -525.30805 -525.30805 11256.595 -329.14132 0 100 -330.09089 -330.09089 -131.88669 107.05418 250.2874 -753.00166 -330.09089 0 200 -330.09664 -330.09664 11.44746 -3.9659077 30.737912 7.570376 -330.09664 0 300 -330.09916 -330.09916 -24.394832 -49.554594 -5.187758 -18.442142 -330.09916 0 400 -330.09946 -330.09946 33.047522 83.600677 64.646254 -49.104366 -330.09946 0 500 -330.3801 -330.3801 -575.84461 -177.32286 -1442.5386 -107.67232 -330.3801 0 600 -330.5175 -330.5175 76.608113 322.70752 -352.12962 259.24644 -330.5175 0 700 -330.54468 -330.54468 50.240779 0.73927688 82.138173 67.844887 -330.54468 0 800 -330.54756 -330.54756 -280.76873 -259.63598 -334.78321 -247.887 -330.54756 0 900 -330.561 -330.561 40.42184 50.564593 126.21587 -55.514943 -330.561 0 1000 -330.56426 -330.56426 -19.671574 34.80286 -74.544848 -19.272735 -330.56426 0 1100 -330.56569 -330.56569 27.311289 119.73999 -7.9322518 -29.873875 -330.56569 0 1200 -330.56647 -330.56647 1.7181938 18.809058 21.834001 -35.488478 -330.56647 0 1300 -330.56682 -330.56682 48.715005 19.505136 48.357003 78.282876 -330.56682 0 1400 -330.56722 -330.56722 -23.034326 -22.504597 0.43924446 -47.037626 -330.56722 0 1500 -330.56776 -330.56776 -0.58481265 0.0073465145 0.10974786 -1.8715323 -330.56776 0 1600 -330.56778 -330.56778 0.3392804 -0.80786901 -0.26652266 2.0922329 -330.56778 0 1700 -330.56778 -330.56778 1.8883153 1.3413356 0.24134995 4.0822603 -330.56778 0 1800 -330.56779 -330.56779 -0.07030659 0.020626591 -0.72000542 0.48845906 -330.56779 0 1900 -330.56779 -330.56779 0.27958471 0.14554111 0.74077516 -0.047562151 -330.56779 0 2000 -330.56779 -330.56779 0.33472886 0.41057971 -0.27588722 0.8694941 -330.56779 0 2100 -330.56779 -330.56779 0.16075167 0.13123768 0.26445649 0.086560838 -330.56779 0 2200 -330.56779 -330.56779 0.20545745 0.54300784 0.30852804 -0.23516352 -330.56779 0 2300 -330.56779 -330.56779 -0.00077405823 0.0069058351 0.038958331 -0.048186341 -330.56779 0 2400 -330.56779 -330.56779 -0.024442089 -0.0028976916 -0.049487415 -0.020941159 -330.56779 0 2500 -330.56779 -330.56779 0.00087746432 -0.0054364462 0.0084378866 -0.00036904745 -330.56779 0 2600 -330.56779 -330.56779 0.00023632021 0.00013742095 -0.0008445235 0.0014160632 -330.56779 0 2700 -330.56779 -330.56779 0.00017645117 8.3736838e-05 0.0002960895 0.00014952718 -330.56779 0 2800 -330.56779 -330.56779 1.2236075e-08 1.2747964e-06 5.4237524e-07 -1.7804634e-06 -330.56779 0 2900 -330.56779 -330.56779 -3.1222187e-09 -3.0523792e-08 -2.476619e-08 4.5923325e-08 -330.56779 0 2964 -330.56779 -330.56779 -1.4223275e-08 7.0408841e-08 -1.3478915e-08 -9.9599751e-08 -330.56779 0 Loop time of 2.61101 on 1 procs for 2964 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 = -329.141316719 -330.56778703 -330.56778703 Force two-norm initial, final = 15.1225 2.39227e-10 Force max component initial, final = 13.9398 1.23349e-10 Final line search alpha, max atom move = 1 1.23349e-10 Iterations, force evaluations = 2964 5924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8735 | 1.8735 | 1.8735 | 0.0 | 71.75 Neigh | 0.40687 | 0.40687 | 0.40687 | 0.0 | 15.58 Comm | 0.094864 | 0.094864 | 0.094864 | 0.0 | 3.63 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2353 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 982 Dangerous builds = 592 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2964 -329.00396 -329.00396 3664.2483 1425.6908 -2429.8771 11996.931 -329.00396 0 3000 -330.03048 -330.03048 1263.6312 387.55901 1673.186 1730.1486 -330.03048 0 3100 -330.3652 -330.3652 113.81924 169.69134 725.09026 -553.32389 -330.3652 0 3200 -330.45334 -330.45334 -410.35006 -69.644584 -631.80449 -529.6011 -330.45334 0 3300 -330.54189 -330.54189 67.344729 -11.926533 193.41026 20.550456 -330.54189 0 3400 -330.55277 -330.55277 -59.497584 -10.415932 7.6853612 -175.76218 -330.55277 0 3500 -330.55537 -330.55537 -206.39026 -66.236346 -293.12994 -259.80449 -330.55537 0 3600 -330.56021 -330.56021 -30.744178 -82.855484 19.517848 -28.894899 -330.56021 0 3700 -330.56069 -330.56069 -14.397173 -44.954489 -20.682021 22.444992 -330.56069 0 3800 -330.56091 -330.56091 -52.32565 -113.39519 -47.570833 3.9890751 -330.56091 0 3900 -330.5613 -330.5613 -9.3587782 -3.2335349 19.673311 -44.516111 -330.5613 0 4000 -330.56136 -330.56136 -13.152016 -26.628981 -10.666948 -2.1601197 -330.56136 0 4100 -330.56139 -330.56139 1.8920999 2.8459192 -1.9980728 4.8284532 -330.56139 0 4200 -330.56143 -330.56143 1.3526915 1.8878127 2.89108 -0.72081813 -330.56143 0 4300 -330.56146 -330.56146 -4.4569314 -11.720185 0.027321015 -1.6779304 -330.56146 0 4400 -330.56148 -330.56148 6.6859504 6.2249072 13.269585 0.56335938 -330.56148 0 4500 -330.56148 -330.56148 0.91760544 0.90090474 1.4312054 0.42070619 -330.56148 0 4600 -330.56148 -330.56148 1.441648 0.51402465 2.5385255 1.2723938 -330.56148 0 4700 -330.56149 -330.56149 1.3035387 2.0293716 -0.13119564 2.0124401 -330.56149 0 4800 -330.56149 -330.56149 -5.3783576 -3.7462281 -5.8225051 -6.5663395 -330.56149 0 4900 -330.56149 -330.56149 0.24420381 -0.13172831 0.5693254 0.29501432 -330.56149 0 5000 -330.56149 -330.56149 0.27277826 0.41561099 -0.068741309 0.47146511 -330.56149 0 5100 -330.56149 -330.56149 0.021024073 0.033386665 0.059103743 -0.029418189 -330.56149 0 5200 -330.56149 -330.56149 -0.082307898 -0.073708545 -0.073139169 -0.10007598 -330.56149 0 5300 -330.56149 -330.56149 -0.0022430451 -0.020002928 -0.011253943 0.024527736 -330.56149 0 5394 -330.56149 -330.56149 -0.0062056682 0.0062294257 -0.0077581962 -0.017088234 -330.56149 0 Loop time of 2.29019 on 1 procs for 2430 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 = -329.003956819 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.56552e-05 Force max component initial, final = 14.8537 2.11562e-05 Final line search alpha, max atom move = 1 2.11562e-05 Iterations, force evaluations = 2430 4856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7308 | 1.7308 | 1.7308 | 0.0 | 75.58 Neigh | 0.29898 | 0.29898 | 0.29898 | 0.0 | 13.05 Comm | 0.076188 | 0.076188 | 0.076188 | 0.0 | 3.33 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1837 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 765 Dangerous builds = 445 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5394 -330.56149 -330.56149 -0.0062056682 0.0062294257 -0.0077581962 -0.017088234 -330.56149 0 5400 -330.56149 -330.56149 -0.00013473452 -0.0074311987 -0.0042798451 0.01130684 -330.56149 0 5500 -330.56149 -330.56149 -3.2562833e-06 -3.4204262e-06 -3.1199413e-06 -3.2284824e-06 -330.56149 0 5549 -330.56149 -330.56149 -3.537226e-09 -2.2447242e-09 -7.6335586e-09 -7.3339529e-10 -330.56149 0 Loop time of 0.100966 on 1 procs for 155 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 = -330.561494475 -330.561494475 -330.561494475 Force two-norm initial, final = 2.52064e-05 1.8203e-11 Force max component initial, final = 2.11578e-05 9.45149e-12 Final line search alpha, max atom move = 1 9.45149e-12 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088239 | 0.088239 | 0.088239 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029738 | 0.0029738 | 0.0029738 | 0.0 | 2.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.03 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.12 Other | | 0.009605 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 5549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5549 -330.552 -330.552 17.075748 -229.08129 221.61289 58.695639 -330.552 0 5600 -330.55215 -330.55215 1.1173483 0.1685159 2.0325469 1.150982 -330.55215 0 5700 -330.55215 -330.55215 3.0380414 4.0633747 1.9726316 3.0781179 -330.55215 0 5800 -330.55215 -330.55215 0.038401989 0.023977614 0.036673457 0.054554896 -330.55215 0 5900 -330.55215 -330.55215 -0.00024820003 0.00026176895 -0.00058018014 -0.00042618889 -330.55215 0 6000 -330.55215 -330.55215 -1.0419618e-07 -6.5353175e-07 4.7294703e-07 -1.3200383e-07 -330.55215 0 6063 -330.55215 -330.55215 -3.1759499e-08 -3.1096268e-08 -3.7005625e-08 -2.7176604e-08 -330.55215 0 Loop time of 0.353134 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552002908 -330.55214722 -330.55214722 Force two-norm initial, final = 0.402184 6.8714e-11 Force max component initial, final = 0.283637 4.58058e-11 Final line search alpha, max atom move = 1 4.58058e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3002 | 0.3002 | 0.3002 | 0.0 | 85.01 Neigh | 0.0088573 | 0.0088573 | 0.0088573 | 0.0 | 2.51 Comm | 0.010718 | 0.010718 | 0.010718 | 0.0 | 3.04 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.13 Other | | 0.03282 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6063 -330.52741 -330.52741 46.046282 -237.29168 219.44325 155.98728 -330.52741 0 6100 -330.5278 -330.5278 -6.7292866 -10.432769 -2.6994033 -7.0556872 -330.5278 0 6200 -330.52781 -330.52781 0.2077154 0.47635085 -0.17125933 0.31805469 -330.52781 0 6300 -330.52781 -330.52781 -0.17726989 0.55006566 -0.89896568 -0.18290964 -330.52781 0 6400 -330.52781 -330.52781 0.39285346 0.21071289 0.45945898 0.50838852 -330.52781 0 6500 -330.52781 -330.52781 0.0046536332 0.0074989233 0.015420086 -0.0089581096 -330.52781 0 6600 -330.52781 -330.52781 1.6004481e-05 1.8198958e-06 -8.1713351e-05 0.0001279069 -330.52781 0 6700 -330.52781 -330.52781 5.4993867e-06 1.8625141e-05 4.6300562e-06 -6.7570372e-06 -330.52781 0 6800 -330.52781 -330.52781 -2.0926585e-08 2.9646669e-08 -7.5904377e-08 -1.6522046e-08 -330.52781 0 6883 -330.52781 -330.52781 -1.1064957e-07 4.9185973e-08 -2.3796306e-07 -1.4317163e-07 -330.52781 0 Loop time of 0.544592 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527406056 -330.527813045 -330.527813045 Force two-norm initial, final = 0.449036 3.50407e-10 Force max component initial, final = 0.293807 2.94575e-10 Final line search alpha, max atom move = 1 2.94575e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46733 | 0.46733 | 0.46733 | 0.0 | 85.81 Neigh | 0.011025 | 0.011025 | 0.011025 | 0.0 | 2.02 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 2.98 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.11 Other | | 0.04926 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 6883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6883 -330.49363 -330.49363 59.391591 -228.16963 201.04843 205.29597 -330.49363 0 6900 -330.49422 -330.49422 -10.696772 -47.687237 8.2378025 7.3591178 -330.49422 0 7000 -330.49428 -330.49428 0.041757053 -1.1887481 0.9296338 0.38438547 -330.49428 0 7100 -330.49428 -330.49428 -0.11005384 -0.081733232 -0.099390222 -0.14903806 -330.49428 0 7200 -330.49428 -330.49428 0.062609733 0.044849521 0.11758629 0.02539339 -330.49428 0 7300 -330.49428 -330.49428 0.00094262035 -0.0008292221 0.0024040926 0.0012529906 -330.49428 0 7400 -330.49428 -330.49428 2.1536952e-06 2.2486775e-06 1.7841139e-06 2.4282943e-06 -330.49428 0 7486 -330.49428 -330.49428 9.3520565e-10 -1.3006297e-08 1.3897929e-08 1.9139858e-09 -330.49428 0 Loop time of 0.412474 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493633789 -330.494276495 -330.494276495 Force two-norm initial, final = 0.462071 3.12414e-11 Force max component initial, final = 0.282524 1.72061e-11 Final line search alpha, max atom move = 1 1.72061e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34948 | 0.34948 | 0.34948 | 0.0 | 84.73 Neigh | 0.012858 | 0.012858 | 0.012858 | 0.0 | 3.12 Comm | 0.012437 | 0.012437 | 0.012437 | 0.0 | 3.02 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.03709 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 7486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7486 -330.45638 -330.45638 67.476936 -198.37352 175.39092 225.41341 -330.45638 0 7500 -330.45698 -330.45698 3.50581 14.086334 4.4740664 -8.042971 -330.45698 0 7600 -330.45707 -330.45707 -3.0154291 -1.6377126 -0.84282891 -6.5657459 -330.45707 0 7700 -330.45707 -330.45707 -0.096664455 -0.09480609 -0.13025279 -0.064934484 -330.45707 0 7800 -330.45707 -330.45707 -0.08875032 -0.035235259 -0.080606956 -0.15040874 -330.45707 0 7900 -330.45707 -330.45707 0.012278891 0.04748889 -0.040578419 0.029926202 -330.45707 0 7991 -330.45707 -330.45707 1.3760728e-05 0.00028573982 -0.00013618087 -0.00010827677 -330.45707 0 Loop time of 0.343795 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456382061 -330.457066179 -330.457066179 Force two-norm initial, final = 0.440386 6.89725e-07 Force max component initial, final = 0.279128 3.53947e-07 Final line search alpha, max atom move = 1 3.53947e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28755 | 0.28755 | 0.28755 | 0.0 | 83.64 Neigh | 0.014761 | 0.014761 | 0.014761 | 0.0 | 4.29 Comm | 0.010637 | 0.010637 | 0.010637 | 0.0 | 3.09 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.12 Other | | 0.03037 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 46 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 : 7991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7991 -330.42036 -330.42036 77.621354 -142.34458 148.22801 226.98063 -330.42036 0 8000 -330.42087 -330.42087 -12.85245 20.084977 -69.513482 10.871155 -330.42087 0 8100 -330.42101 -330.42101 -0.12032453 -0.12697745 -0.38290818 0.14891203 -330.42101 0 8200 -330.42101 -330.42101 -0.094719881 -0.10375677 0.03300566 -0.21340854 -330.42101 0 8300 -330.42101 -330.42101 0.00070733419 0.0066207671 0.0031518512 -0.0076506157 -330.42101 0 8400 -330.42101 -330.42101 -1.8150576e-05 0.0005523829 0.00035278457 -0.0009596192 -330.42101 0 8500 -330.42101 -330.42101 -1.0350411e-06 -2.6629758e-07 -1.9398005e-06 -8.9902532e-07 -330.42101 0 8581 -330.42101 -330.42101 1.7039823e-08 1.5388225e-08 2.0828804e-08 1.490244e-08 -330.42101 0 Loop time of 0.391401 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 = -330.420359684 -330.421009775 -330.421009775 Force two-norm initial, final = 0.390441 3.7055e-11 Force max component initial, final = 0.281086 2.57929e-11 Final line search alpha, max atom move = 1 2.57929e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33269 | 0.33269 | 0.33269 | 0.0 | 85.00 Neigh | 0.011764 | 0.011764 | 0.011764 | 0.0 | 3.01 Comm | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.99 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.0347 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 8581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8581 -330.38987 -330.38987 79.708648 -61.282834 111.60362 188.80516 -330.38987 0 8600 -330.39028 -330.39028 -5.7020952 -4.5041997 -9.717937 -2.8841488 -330.39028 0 8700 -330.39032 -330.39032 0.32454727 0.69761012 0.51733221 -0.24130051 -330.39032 0 8800 -330.39032 -330.39032 -0.084481826 -0.15211559 -0.095854667 -0.0054752191 -330.39032 0 8900 -330.39032 -330.39032 -0.059249388 -0.12382024 -0.038589394 -0.015338529 -330.39032 0 9000 -330.39032 -330.39032 0.0025970449 0.007562809 -0.0045178332 0.004746159 -330.39032 0 9100 -330.39032 -330.39032 0.00012819337 -3.1342757e-05 0.00011714478 0.00029877808 -330.39032 0 9200 -330.39032 -330.39032 8.6028187e-06 7.3072888e-06 7.0097514e-06 1.1491416e-05 -330.39032 0 9210 -330.39032 -330.39032 7.2483471e-06 -3.3458507e-05 2.3501089e-05 3.1702459e-05 -330.39032 0 Loop time of 0.466919 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389869107 -330.390321047 -330.390321047 Force two-norm initial, final = 0.293017 6.44573e-08 Force max component initial, final = 0.233827 4.14438e-08 Final line search alpha, max atom move = 1 4.14438e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39666 | 0.39666 | 0.39666 | 0.0 | 84.95 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 2.47 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 3.00 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04404 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 9210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9210 -330.36822 -330.36822 66.565294 7.7188062 69.242764 122.73431 -330.36822 0 9300 -330.36844 -330.36844 2.209021 -4.0565936 4.1340208 6.5496359 -330.36844 0 9400 -330.36844 -330.36844 0.16456958 0.20432886 0.3283277 -0.038947803 -330.36844 0 9500 -330.36844 -330.36844 0.15764844 0.17212354 0.14588588 0.15493589 -330.36844 0 9600 -330.36844 -330.36844 0.0036578545 0.0042016363 0.0041849353 0.002586992 -330.36844 0 9700 -330.36844 -330.36844 2.7179966e-05 1.7265757e-05 2.0628293e-05 4.3645848e-05 -330.36844 0 9800 -330.36844 -330.36844 4.9980194e-08 1.3889611e-07 -1.3903045e-08 2.4947513e-08 -330.36844 0 9825 -330.36844 -330.36844 -5.7167856e-10 7.5287886e-09 1.5383391e-09 -1.0782163e-08 -330.36844 0 Loop time of 0.467026 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 = -330.368221718 -330.368438412 -330.368438412 Force two-norm initial, final = 0.18356 1.67285e-10 Force max component initial, final = 0.152012 4.87407e-11 Final line search alpha, max atom move = 1 4.87407e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39327 | 0.39327 | 0.39327 | 0.0 | 84.21 Neigh | 0.013891 | 0.013891 | 0.013891 | 0.0 | 2.97 Comm | 0.014243 | 0.014243 | 0.014243 | 0.0 | 3.05 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04498 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 9825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9825 -330.35738 -330.35738 22.108006 16.129701 20.188482 30.005836 -330.35738 0 9900 -330.35742 -330.35742 -0.48240412 -0.75484352 -0.30682013 -0.38554872 -330.35742 0 10000 -330.35742 -330.35742 -0.29518183 -0.42584265 -0.087135266 -0.37256758 -330.35742 0 10100 -330.35742 -330.35742 -0.22973699 -0.048597555 -0.46179815 -0.17881528 -330.35742 0 10200 -330.35742 -330.35742 0.64754415 0.67318 0.61948566 0.64996678 -330.35742 0 10300 -330.35742 -330.35742 0.0021769064 -0.017919155 0.071383221 -0.046933346 -330.35742 0 10400 -330.35742 -330.35742 0.0057478756 0.003273413 0.0066170784 0.0073531355 -330.35742 0 10500 -330.35742 -330.35742 0.0013407174 -0.0076776604 0.0065093651 0.0051904474 -330.35742 0 10600 -330.35742 -330.35742 -4.2353807e-05 -2.6625836e-05 -5.8629633e-05 -4.1805952e-05 -330.35742 0 10700 -330.35742 -330.35742 -1.403318e-09 -1.0294862e-07 -3.3818387e-08 1.3255705e-07 -330.35742 0 10704 -330.35742 -330.35742 -7.519244e-08 -8.3413922e-08 -6.5034767e-08 -7.7128631e-08 -330.35742 0 Loop time of 0.604778 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357383937 -330.357421231 -330.357421231 Force two-norm initial, final = 0.0547233 1.88728e-10 Force max component initial, final = 0.0371661 1.03319e-10 Final line search alpha, max atom move = 1 1.03319e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52418 | 0.52418 | 0.52418 | 0.0 | 86.67 Neigh | 0.0060158 | 0.0060158 | 0.0060158 | 0.0 | 0.99 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 2.92 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.13 Other | | 0.05598 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 10704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10704 -330.3579 -330.3579 -42.788296 -21.37856 -31.929418 -75.056911 -330.3579 0 10800 -330.35794 -330.35794 -0.061555334 1.1687899 -1.0403752 -0.31308067 -330.35794 0 10900 -330.35794 -330.35794 0.36172584 0.61581605 0.71069591 -0.24133443 -330.35794 0 11000 -330.35794 -330.35794 0.010288318 -0.059158715 0.078837664 0.011186006 -330.35794 0 11100 -330.35794 -330.35794 -0.026103023 -0.025866842 -0.027058279 -0.025383948 -330.35794 0 11200 -330.35794 -330.35794 -0.00047068221 -0.00072185255 -0.00059738023 -9.2813857e-05 -330.35794 0 11300 -330.35794 -330.35794 -2.10204e-05 0.00012814069 9.6194246e-06 -0.00020082132 -330.35794 0 11400 -330.35794 -330.35794 7.827073e-09 5.4884193e-07 5.3510391e-08 -5.788711e-07 -330.35794 0 11487 -330.35794 -330.35794 -1.7104657e-10 1.318774e-09 3.1668347e-10 -2.1485972e-09 -330.35794 0 Loop time of 0.51999 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357896296 -330.357939199 -330.357939199 Force two-norm initial, final = 0.106328 1.13538e-11 Force max component initial, final = 0.0929697 2.766e-12 Final line search alpha, max atom move = 1 2.766e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44928 | 0.44928 | 0.44928 | 0.0 | 86.40 Neigh | 0.0081143 | 0.0081143 | 0.0081143 | 0.0 | 1.56 Comm | 0.01524 | 0.01524 | 0.01524 | 0.0 | 2.93 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04662 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11487 -330.36954 -330.36954 -95.993808 -35.727034 -80.702792 -171.5516 -330.36954 0 11500 -330.36973 -330.36973 30.73768 35.156028 6.6351321 50.42188 -330.36973 0 11600 -330.36979 -330.36979 -1.0284264 -1.6499641 -2.5961288 1.1608135 -330.36979 0 11700 -330.36979 -330.36979 -0.51722222 -1.2077007 -0.803364 0.45939799 -330.36979 0 11800 -330.36979 -330.36979 0.25263311 0.11244463 0.32237992 0.32307478 -330.36979 0 11900 -330.36979 -330.36979 -0.04433174 -0.079447333 0.019179723 -0.072727608 -330.36979 0 11997 -330.36979 -330.36979 0.00053290019 -0.00016916862 0.00056113168 0.0012067375 -330.36979 0 Loop time of 0.384935 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369539498 -330.369793531 -330.369793531 Force two-norm initial, final = 0.24454 1.76942e-06 Force max component initial, final = 0.212484 1.49468e-06 Final line search alpha, max atom move = 1 1.49468e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31667 | 0.31667 | 0.31667 | 0.0 | 82.27 Neigh | 0.020856 | 0.020856 | 0.020856 | 0.0 | 5.42 Comm | 0.012061 | 0.012061 | 0.012061 | 0.0 | 3.13 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03482 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 11997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11997 -330.39109 -330.39109 -119.41558 11.48528 -122.54408 -247.18795 -330.39109 0 12000 -330.39114 -330.39114 82.945829 12.695653 103.81481 132.32702 -330.39114 0 12100 -330.39165 -330.39165 -10.793554 -15.823367 -15.534936 -1.0223581 -330.39165 0 12200 -330.39165 -330.39165 -0.27260453 -0.91181925 -0.13358284 0.2275885 -330.39165 0 12300 -330.39165 -330.39165 -0.29342753 0.24337555 0.031178802 -1.1548369 -330.39165 0 12400 -330.39165 -330.39165 0.0087428933 0.0079621112 0.00920578 0.0090607889 -330.39165 0 12500 -330.39165 -330.39165 0.00010271378 -0.00066699674 0.001650455 -0.00067531696 -330.39165 0 12600 -330.39165 -330.39165 1.4447763e-06 -1.3748195e-07 5.2554087e-06 -7.8359785e-07 -330.39165 0 12700 -330.39165 -330.39165 1.1348059e-07 -1.1740212e-06 5.8575054e-07 9.2871248e-07 -330.39165 0 12800 -330.39165 -330.39165 -1.4463163e-07 -2.6867655e-08 -1.4946491e-07 -2.5756233e-07 -330.39165 0 12843 -330.39165 -330.39165 1.5341208e-09 3.272784e-09 1.4601766e-09 -1.3059824e-10 -330.39165 0 Loop time of 0.587089 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39109197 -330.391651995 -330.391651995 Force two-norm initial, final = 0.350578 8.75007e-12 Force max component initial, final = 0.306139 4.05256e-12 Final line search alpha, max atom move = 1 4.05256e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50003 | 0.50003 | 0.50003 | 0.0 | 85.17 Neigh | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.86 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 2.96 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.12 Other | | 0.05205 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 12843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12843 -330.41998 -330.41998 -126.02461 86.937905 -159.78379 -305.22796 -330.41998 0 12900 -330.4208 -330.4208 -11.005167 -15.374067 -4.7117349 -12.929698 -330.4208 0 13000 -330.42085 -330.42085 -0.61146496 6.5512438 -2.9014921 -5.4841466 -330.42085 0 13100 -330.42086 -330.42086 -1.6793123 -2.1408228 -1.9838304 -0.9132838 -330.42086 0 13200 -330.42086 -330.42086 0.012389629 -0.029816033 -0.0061934274 0.073178348 -330.42086 0 13300 -330.42086 -330.42086 -0.0004347099 -0.002391625 -0.0017533781 0.0028408734 -330.42086 0 13400 -330.42086 -330.42086 -0.00033092605 -0.0002206996 -0.00045652185 -0.00031555669 -330.42086 0 13423 -330.42086 -330.42086 8.2690678e-07 9.7925816e-06 1.635049e-06 -8.9469103e-06 -330.42086 0 Loop time of 0.41876 on 1 procs for 580 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 = -330.419981533 -330.420855785 -330.420855785 Force two-norm initial, final = 0.45002 2.68051e-08 Force max component initial, final = 0.377975 1.2123e-08 Final line search alpha, max atom move = 1 1.2123e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33797 | 0.33797 | 0.33797 | 0.0 | 80.71 Neigh | 0.031886 | 0.031886 | 0.031886 | 0.0 | 7.61 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 3.19 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.03492 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 13423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13423 -330.45284 -330.45284 -125.17411 145.53731 -189.46325 -331.59638 -330.45284 0 13500 -330.45391 -330.45391 5.9300785 6.0796877 9.345088 2.3654599 -330.45391 0 13600 -330.45395 -330.45395 1.1384555 -0.28199817 -0.065996804 3.7633615 -330.45395 0 13700 -330.45395 -330.45395 -0.19310814 0.48139152 0.12619179 -1.1869077 -330.45395 0 13800 -330.45395 -330.45395 0.029160658 -0.039703112 0.025286341 0.10189874 -330.45395 0 13900 -330.45395 -330.45395 0.00050732935 0.00052456757 0.0016409986 -0.00064357814 -330.45395 0 13907 -330.45395 -330.45395 -5.3637708e-05 -0.0038003895 0.0015370103 0.0021024661 -330.45395 0 Loop time of 0.34518 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452840081 -330.45394597 -330.45394597 Force two-norm initial, final = 0.515673 5.74408e-06 Force max component initial, final = 0.410576 4.70374e-06 Final line search alpha, max atom move = 1 4.70374e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27906 | 0.27906 | 0.27906 | 0.0 | 80.85 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 7.68 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.15 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.02828 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 13907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13907 -330.48565 -330.48565 -126.12717 182.18238 -220.86621 -339.6977 -330.48565 0 14000 -330.48672 -330.48672 2.1308597 -0.36877698 6.7367384 0.024617765 -330.48672 0 14100 -330.48674 -330.48674 -0.85878132 -0.81641525 -0.98830614 -0.77162258 -330.48674 0 14200 -330.48674 -330.48674 0.081154094 -0.053733041 0.21642066 0.080774665 -330.48674 0 14300 -330.48674 -330.48674 -0.20501527 -0.056011359 -0.30912915 -0.24990528 -330.48674 0 14400 -330.48674 -330.48674 -0.2860764 -0.24344308 -0.28762393 -0.32716219 -330.48674 0 14500 -330.48674 -330.48674 0.0084286272 0.037497896 0.03626701 -0.048479025 -330.48674 0 14600 -330.48674 -330.48674 0.0024985407 0.015875061 -0.030987499 0.022608061 -330.48674 0 14700 -330.48674 -330.48674 -0.00026621621 -0.00028359461 -0.00024767846 -0.00026737557 -330.48674 0 14800 -330.48674 -330.48674 -9.8687766e-08 -5.0281993e-07 1.0817548e-06 -8.7499818e-07 -330.48674 0 14802 -330.48674 -330.48674 3.0820695e-07 3.1720211e-07 3.0516265e-07 3.022561e-07 -330.48674 0 Loop time of 0.615694 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485650937 -330.486735631 -330.486735631 Force two-norm initial, final = 0.55893 6.99223e-10 Force max component initial, final = 0.42055 3.92523e-10 Final line search alpha, max atom move = 1 3.92523e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51056 | 0.51056 | 0.51056 | 0.0 | 82.92 Neigh | 0.033959 | 0.033959 | 0.033959 | 0.0 | 5.52 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 3.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.05172 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 14802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14802 -330.51301 -330.51301 -105.69939 210.20876 -242.44175 -284.8652 -330.51301 0 14900 -330.51382 -330.51382 -7.7259096 4.4695572 -18.335123 -9.312163 -330.51382 0 15000 -330.51383 -330.51383 -1.7434904 -1.3718152 -2.0334819 -1.825174 -330.51383 0 15100 -330.51384 -330.51384 -0.36610321 -0.32280976 -0.4563725 -0.31912737 -330.51384 0 15200 -330.51384 -330.51384 0.0052726066 0.064177327 -0.086880579 0.038521072 -330.51384 0 15300 -330.51384 -330.51384 0.0019395786 -0.024799907 -0.010993889 0.041612532 -330.51384 0 15400 -330.51384 -330.51384 8.7842528e-06 -8.5924887e-06 1.1526437e-05 2.341881e-05 -330.51384 0 15500 -330.51384 -330.51384 4.9051174e-06 1.5748305e-05 6.2216267e-06 -7.2545791e-06 -330.51384 0 15580 -330.51384 -330.51384 8.6507389e-08 9.4503924e-08 8.2460325e-08 8.2557917e-08 -330.51384 0 Loop time of 0.548815 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513008313 -330.513836699 -330.513836699 Force two-norm initial, final = 0.537577 1.87518e-10 Force max component initial, final = 0.35262 1.16926e-10 Final line search alpha, max atom move = 1 1.16926e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45304 | 0.45304 | 0.45304 | 0.0 | 82.55 Neigh | 0.031483 | 0.031483 | 0.031483 | 0.0 | 5.74 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 3.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.04655 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 15580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15580 -330.52815 -330.52815 -56.237765 233.62137 -249.8561 -152.47856 -330.52815 0 15600 -330.52843 -330.52843 20.857267 53.935347 -9.0720608 17.708516 -330.52843 0 15700 -330.52849 -330.52849 -0.27264408 -0.81476764 -3.5455742 3.5424096 -330.52849 0 15800 -330.52849 -330.52849 0.15524719 -0.064917186 -0.16368958 0.69434833 -330.52849 0 15900 -330.52849 -330.52849 0.00069314068 0.076330837 -0.18842045 0.11416904 -330.52849 0 16000 -330.52849 -330.52849 0.0027227245 0.0039689646 -0.064266061 0.06846527 -330.52849 0 16100 -330.52849 -330.52849 -9.8375484e-06 0.00022335724 -7.2195852e-05 -0.00018067404 -330.52849 0 16200 -330.52849 -330.52849 -1.6359391e-05 -2.5921488e-05 1.0943129e-05 -3.4099815e-05 -330.52849 0 16300 -330.52849 -330.52849 -1.355261e-08 -4.0426648e-08 -3.9196044e-08 3.8964862e-08 -330.52849 0 16321 -330.52849 -330.52849 -4.0203254e-08 -4.5299785e-08 -4.4501435e-08 -3.0808541e-08 -330.52849 0 Loop time of 0.515083 on 1 procs for 741 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528152857 -330.528492139 -330.528492139 Force two-norm initial, final = 0.465912 1.02429e-10 Force max component initial, final = 0.30925 5.60441e-11 Final line search alpha, max atom move = 1 5.60441e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42939 | 0.42939 | 0.42939 | 0.0 | 83.36 Neigh | 0.025251 | 0.025251 | 0.025251 | 0.0 | 4.90 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 3.01 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04419 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 74 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 : 16321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16321 -330.52397 -330.52397 17.700298 246.78655 -241.77789 48.092235 -330.52397 0 16400 -330.52414 -330.52414 0.98680843 1.1240856 0.95031839 0.88602134 -330.52414 0 16500 -330.52414 -330.52414 2.6573364 4.3247413 0.57880493 3.0684629 -330.52414 0 16600 -330.52414 -330.52414 0.0052946107 0.016665419 0.0012347973 -0.0020163842 -330.52414 0 16700 -330.52414 -330.52414 3.8895906e-07 2.5579416e-05 3.2156222e-05 -5.6568761e-05 -330.52414 0 16798 -330.52414 -330.52414 -6.8767636e-09 -2.4096243e-08 3.9189281e-08 -3.5723328e-08 -330.52414 0 Loop time of 0.324882 on 1 procs for 477 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 = -330.523966246 -330.52413925 -330.52413925 Force two-norm initial, final = 0.432505 8.54039e-11 Force max component initial, final = 0.305433 4.85199e-11 Final line search alpha, max atom move = 1 4.85199e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27624 | 0.27624 | 0.27624 | 0.0 | 85.03 Neigh | 0.0099995 | 0.0099995 | 0.0099995 | 0.0 | 3.08 Comm | 0.0096152 | 0.0096152 | 0.0096152 | 0.0 | 2.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.12 Other | | 0.02856 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 16798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16798 -330.49391 -330.49391 172.98916 300.05886 -218.01337 436.92198 -330.49391 0 16800 -330.49413 -330.49413 -18.518769 7.3763534 11.146265 -74.078925 -330.49413 0 16900 -330.49572 -330.49572 -0.60556625 -1.0434929 -1.0465203 0.27331442 -330.49572 0 17000 -330.49573 -330.49573 1.1344849 3.152469 1.8664582 -1.6154725 -330.49573 0 17100 -330.49573 -330.49573 -0.40399966 -0.3864177 -0.40757068 -0.4180106 -330.49573 0 17200 -330.49574 -330.49574 -0.35378231 -0.1784375 -0.30957652 -0.5733329 -330.49574 0 17300 -330.49574 -330.49574 -0.11209438 0.19627471 -0.1102739 -0.42228395 -330.49574 0 17400 -330.49574 -330.49574 -0.23081174 -0.4240134 -0.22396651 -0.044455317 -330.49574 0 17500 -330.49574 -330.49574 -0.26895612 -0.1310767 -0.40326269 -0.27252897 -330.49574 0 17600 -330.49574 -330.49574 -0.0021284962 -0.0004058281 -0.0035735631 -0.0024060975 -330.49574 0 17659 -330.49574 -330.49574 -8.4710349e-06 0.00034542 -0.00051553076 0.00014469765 -330.49574 0 Loop time of 0.60588 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493905704 -330.495735863 -330.495735863 Force two-norm initial, final = 0.726128 7.95652e-07 Force max component initial, final = 0.540761 6.38384e-07 Final line search alpha, max atom move = 1 6.38384e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 83.65 Neigh | 0.027771 | 0.027771 | 0.027771 | 0.0 | 4.58 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.03 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.12 Other | | 0.05209 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 17659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17659 -330.43342 -330.43342 390.92095 366.36166 -179.38801 985.78918 -330.43342 0 17700 -330.44029 -330.44029 -22.226703 -116.58375 71.800431 -21.896787 -330.44029 0 17800 -330.44062 -330.44062 -3.9577863 -15.799656 19.724659 -15.798362 -330.44062 0 17900 -330.44064 -330.44064 0.081869473 1.8193094 0.30997589 -1.8836769 -330.44064 0 18000 -330.44065 -330.44065 -0.28782395 -0.45788599 0.017431727 -0.42301759 -330.44065 0 18100 -330.44065 -330.44065 0.060557975 0.022533225 0.11841561 0.040725085 -330.44065 0 18200 -330.44065 -330.44065 0.05342237 0.013065824 -0.081158112 0.2283594 -330.44065 0 18300 -330.44065 -330.44065 0.0093812306 0.02816022 0.0041505306 -0.0041670585 -330.44065 0 18400 -330.44065 -330.44065 0.017982216 0.02180723 0.0099439972 0.022195423 -330.44065 0 18500 -330.44065 -330.44065 4.7895857e-06 -7.3145705e-05 1.3642585e-05 7.3871877e-05 -330.44065 0 18600 -330.44065 -330.44065 -2.6018041e-07 -4.4017743e-07 -2.5276768e-07 -8.7596111e-08 -330.44065 0 18665 -330.44065 -330.44065 3.1969132e-10 3.282266e-09 4.2205599e-09 -6.5437519e-09 -330.44065 0 Loop time of 0.705159 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.433422559 -330.440646157 -330.440646157 Force two-norm initial, final = 1.36375 1.28951e-11 Force max component initial, final = 1.22024 8.09769e-12 Final line search alpha, max atom move = 1 8.09769e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57758 | 0.57758 | 0.57758 | 0.0 | 81.91 Neigh | 0.046241 | 0.046241 | 0.046241 | 0.0 | 6.56 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.10 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.0585 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 18665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18665 -330.35101 -330.35101 499.84397 320.23913 -132.57908 1311.8719 -330.35101 0 18700 -330.36233 -330.36233 33.132095 15.877835 44.598713 38.919738 -330.36233 0 18800 -330.36285 -330.36285 3.3211431 1.6640005 4.3781829 3.921246 -330.36285 0 18900 -330.36286 -330.36286 -0.63713037 -1.4905427 -1.3450444 0.92419603 -330.36286 0 19000 -330.36286 -330.36286 -0.10104413 -0.22936104 0.09143951 -0.16521085 -330.36286 0 19100 -330.36286 -330.36286 0.013364608 -0.0028984581 -0.0043536671 0.04734595 -330.36286 0 19200 -330.36286 -330.36286 0.0040632932 0.003392453 0.0054100313 0.0033873952 -330.36286 0 19255 -330.36286 -330.36286 -0.00095949085 0.008870144 -0.0051584011 -0.0065902154 -330.36286 0 Loop time of 0.425104 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 = -330.351007386 -330.36285997 -330.36285997 Force two-norm initial, final = 1.74033 1.72698e-05 Force max component initial, final = 1.62433 1.09875e-05 Final line search alpha, max atom move = 1 1.09875e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34279 | 0.34279 | 0.34279 | 0.0 | 80.64 Neigh | 0.033091 | 0.033091 | 0.033091 | 0.0 | 7.78 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 3.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.11 Other | | 0.03524 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 101 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 : 19255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19255 -330.25583 -330.25583 534.89573 230.34088 -87.166557 1461.5129 -330.25583 0 19300 -330.26953 -330.26953 -11.38047 12.488092 -17.446636 -29.182865 -330.26953 0 19400 -330.26998 -330.26998 -15.163199 -34.240881 -14.109301 2.8605851 -330.26998 0 19500 -330.26999 -330.26999 0.64099652 1.3913689 -0.84906205 1.3806827 -330.26999 0 19600 -330.26999 -330.26999 0.26397012 0.44497326 0.50598536 -0.15904827 -330.26999 0 19700 -330.26999 -330.26999 -0.24892266 -0.58638735 0.28706989 -0.44745052 -330.26999 0 19800 -330.26999 -330.26999 -0.011325388 0.003748157 -0.055746937 0.018022615 -330.26999 0 19900 -330.26999 -330.26999 -0.057296765 -0.019134009 -0.17513375 0.022377462 -330.26999 0 20000 -330.26999 -330.26999 -0.074099427 -0.10403654 -0.045662003 -0.072599735 -330.26999 0 20100 -330.26999 -330.26999 -4.2289518e-05 -9.2526087e-05 -0.00037793188 0.00034358942 -330.26999 0 20144 -330.26999 -330.26999 -3.8951796e-05 0.00042321559 -0.00039404938 -0.0001460216 -330.26999 0 Loop time of 0.632368 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 = -330.255826956 -330.269991678 -330.269991678 Force two-norm initial, final = 1.90464 7.83286e-07 Force max component initial, final = 1.81023 5.24493e-07 Final line search alpha, max atom move = 1 5.24493e-07 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51897 | 0.51897 | 0.51897 | 0.0 | 82.07 Neigh | 0.038594 | 0.038594 | 0.038594 | 0.0 | 6.10 Comm | 0.019613 | 0.019613 | 0.019613 | 0.0 | 3.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.0543 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 20144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20144 -330.15505 -330.15505 542.14058 152.4914 -43.673146 1517.6035 -330.15505 0 20200 -330.16959 -330.16959 35.830967 152.85022 36.681687 -82.039005 -330.16959 0 20300 -330.16983 -330.16983 -0.48914006 -2.1089053 -1.3266376 1.9681227 -330.16983 0 20400 -330.16983 -330.16983 -0.37917172 -0.19694288 -0.66943038 -0.2711419 -330.16983 0 20500 -330.16983 -330.16983 0.87659413 0.77862947 0.66513704 1.1860159 -330.16983 0 20600 -330.16983 -330.16983 -0.089221277 0.58481887 -0.44585641 -0.40662629 -330.16983 0 20700 -330.16983 -330.16983 -0.0037016416 -0.013954898 0.0034292999 -0.00057932652 -330.16983 0 20800 -330.16983 -330.16983 -0.0072394763 -0.0092146571 -0.0048795555 -0.0076242164 -330.16983 0 20900 -330.16983 -330.16983 -0.00017091065 -0.00020337695 -0.00014055611 -0.00016879889 -330.16983 0 20995 -330.16983 -330.16983 -4.1399041e-08 -4.8458545e-08 6.5219631e-09 -8.2260542e-08 -330.16983 0 Loop time of 0.608865 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.155046838 -330.169831778 -330.169831778 Force two-norm initial, final = 1.9622 1.20659e-10 Force max component initial, final = 1.88041 1.01894e-10 Final line search alpha, max atom move = 1 1.01894e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50646 | 0.50646 | 0.50646 | 0.0 | 83.18 Neigh | 0.029954 | 0.029954 | 0.029954 | 0.0 | 4.92 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.12 Other | | 0.05301 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 20995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20995 -330.05533 -330.05533 539.78232 106.52522 -3.0095904 1515.8313 -330.05533 0 21000 -330.06527 -330.06527 -183.17638 -261.99789 -266.23092 -21.300337 -330.06527 0 21100 -330.06955 -330.06955 4.7274558 3.074788 9.3680633 1.7395162 -330.06955 0 21200 -330.06958 -330.06958 -0.46654047 -0.21793849 -0.25280261 -0.92888031 -330.06958 0 21300 -330.06958 -330.06958 0.7194904 0.64781144 1.4239152 0.086744534 -330.06958 0 21400 -330.06958 -330.06958 -0.055762552 -0.97949892 0.08682562 0.72538564 -330.06958 0 21500 -330.06958 -330.06958 -0.021726894 -0.01939628 -0.031495759 -0.014288642 -330.06958 0 21600 -330.06958 -330.06958 -0.054075841 -0.047188369 -0.05616882 -0.058870335 -330.06958 0 21700 -330.06958 -330.06958 -1.4746178e-06 8.4277844e-06 -1.3941842e-05 1.0902044e-06 -330.06958 0 21800 -330.06958 -330.06958 -6.7634879e-07 -8.3740648e-07 -5.370777e-07 -6.545622e-07 -330.06958 0 21872 -330.06958 -330.06958 -4.1958099e-08 -6.1486347e-08 -4.2787699e-08 -2.1600251e-08 -330.06958 0 Loop time of 0.605521 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055332656 -330.069577984 -330.069577984 Force two-norm initial, final = 1.9536 1.06333e-10 Force max component initial, final = 1.87894 7.62634e-11 Final line search alpha, max atom move = 1 7.62634e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50143 | 0.50143 | 0.50143 | 0.0 | 82.81 Neigh | 0.033159 | 0.033159 | 0.033159 | 0.0 | 5.48 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 3.06 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.11 Other | | 0.05156 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 102 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 : 21872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21872 -329.96215 -329.96215 520.03108 75.540916 25.153181 1459.3991 -329.96215 0 21900 -329.97423 -329.97423 17.361961 39.979241 71.22489 -59.118249 -329.97423 0 22000 -329.97483 -329.97483 -2.7903799 -6.4834902 -2.853647 0.96599751 -329.97483 0 22100 -329.97491 -329.97491 1.6140265 -0.53344406 2.4047317 2.9707918 -329.97491 0 22200 -329.97491 -329.97491 0.86547939 1.3590034 -0.090197072 1.3276318 -329.97491 0 22300 -329.97491 -329.97491 0.055060113 0.027906384 0.063024585 0.074249371 -329.97491 0 22356 -329.97491 -329.97491 0.018064145 0.016228835 0.019244868 0.018718734 -329.97491 0 Loop time of 0.390282 on 1 procs for 484 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 = -329.962151466 -329.974912606 -329.974912606 Force two-norm initial, final = 1.87796 4.31692e-05 Force max component initial, final = 1.80972 2.3874e-05 Final line search alpha, max atom move = 1 2.3874e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30176 | 0.30176 | 0.30176 | 0.0 | 77.32 Neigh | 0.041109 | 0.041109 | 0.041109 | 0.0 | 10.53 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 3.36 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.11 Other | | 0.03376 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 22356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22356 -329.87832 -329.87832 471.77423 33.415894 32.882474 1349.0243 -329.87832 0 22400 -329.88852 -329.88852 -27.700082 -71.752358 -0.18478713 -11.163102 -329.88852 0 22500 -329.88891 -329.88891 -15.575725 -23.972673 -17.389657 -5.3648452 -329.88891 0 22600 -329.88892 -329.88892 -0.11882698 0.093261579 -0.34092836 -0.10881415 -329.88892 0 22700 -329.88892 -329.88892 -0.21850429 -0.31300755 -0.099799396 -0.24270594 -329.88892 0 22800 -329.88892 -329.88892 -0.025407515 -0.010629881 -0.029151906 -0.036440759 -329.88892 0 22900 -329.88892 -329.88892 -0.0030012028 0.00082996904 -0.0017498926 -0.0080836849 -329.88892 0 23000 -329.88892 -329.88892 -0.0074790497 -0.013425833 -0.0022536027 -0.0067577133 -329.88892 0 23100 -329.88892 -329.88892 0.0001288221 0.00012378841 0.00013231193 0.00013036596 -329.88892 0 23200 -329.88892 -329.88892 3.2314904e-09 -7.6971992e-09 -2.639448e-09 2.0031118e-08 -329.88892 0 23300 -329.88892 -329.88892 1.3785584e-08 1.6764988e-08 1.2275367e-08 1.2316397e-08 -329.88892 0 23352 -329.88892 -329.88892 5.7403025e-09 6.223868e-09 1.0985664e-08 1.1375521e-11 -329.88892 0 Loop time of 0.726915 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 = -329.878320701 -329.888916462 -329.888916462 Force two-norm initial, final = 1.7336 1.58946e-11 Force max component initial, final = 1.67353 1.36331e-11 Final line search alpha, max atom move = 1 1.36331e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 83.63 Neigh | 0.029335 | 0.029335 | 0.029335 | 0.0 | 4.04 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 3.07 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.12 Other | | 0.06631 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 23352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23352 -329.80415 -329.80415 406.14421 -14.131966 29.239104 1203.3255 -329.80415 0 23400 -329.81218 -329.81218 -10.543096 -24.595317 -18.778088 11.744117 -329.81218 0 23500 -329.8124 -329.8124 -0.016365652 0.02970029 -0.27959304 0.2007958 -329.8124 0 23600 -329.81241 -329.81241 0.020854163 -0.10536305 0.19680112 -0.028875585 -329.81241 0 23700 -329.81241 -329.81241 0.047431279 0.035697733 -0.09877515 0.20537125 -329.81241 0 23753 -329.81241 -329.81241 -0.012082196 -0.0090154146 -0.0035421159 -0.023689057 -329.81241 0 Loop time of 0.31581 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804148854 -329.812405596 -329.812405596 Force two-norm initial, final = 1.54546 7.38134e-05 Force max component initial, final = 1.49334 2.93945e-05 Final line search alpha, max atom move = 1 2.93945e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24816 | 0.24816 | 0.24816 | 0.0 | 78.58 Neigh | 0.028832 | 0.028832 | 0.028832 | 0.0 | 9.13 Comm | 0.010542 | 0.010542 | 0.010542 | 0.0 | 3.34 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.11 Other | | 0.02785 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 23753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23753 -329.73925 -329.73925 341.09003 -46.972281 27.371574 1042.8708 -329.73925 0 23800 -329.74526 -329.74526 -62.153568 -33.610427 -41.019718 -111.83056 -329.74526 0 23900 -329.74536 -329.74536 -1.2078502 0.10683808 -0.96244794 -2.7679407 -329.74536 0 24000 -329.74537 -329.74537 -0.20334829 0.76733838 -0.61998782 -0.75739542 -329.74537 0 24100 -329.74537 -329.74537 -0.048512877 -0.041796783 -0.038820236 -0.064921614 -329.74537 0 24200 -329.74537 -329.74537 -0.00076240018 0.00058146355 0.0011844258 -0.0040530899 -329.74537 0 24300 -329.74537 -329.74537 -5.7466829e-06 -8.0475911e-06 -1.1864111e-05 2.6716528e-06 -329.74537 0 24400 -329.74537 -329.74537 -5.3989777e-08 4.5689146e-07 -8.5598463e-07 2.3712385e-07 -329.74537 0 24500 -329.74537 -329.74537 -4.0064922e-09 -1.6449451e-09 -8.069877e-09 -2.3046546e-09 -329.74537 0 24531 -329.74537 -329.74537 5.1435021e-11 -3.8379473e-09 -3.7434344e-09 7.7356867e-09 -329.74537 0 Loop time of 0.565934 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.739245373 -329.745366254 -329.745366254 Force two-norm initial, final = 1.34029 1.21581e-11 Force max component initial, final = 1.29464 9.60211e-12 Final line search alpha, max atom move = 1 9.60211e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46009 | 0.46009 | 0.46009 | 0.0 | 81.30 Neigh | 0.038307 | 0.038307 | 0.038307 | 0.0 | 6.77 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 3.15 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.04895 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 24531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24531 -329.68354 -329.68354 282.96444 -58.937636 30.463803 877.36716 -329.68354 0 24600 -329.68778 -329.68778 -1.5843036 17.266759 -38.764526 16.744856 -329.68778 0 24700 -329.68785 -329.68785 -0.47344923 0.34652452 0.17044912 -1.9373213 -329.68785 0 24800 -329.68785 -329.68785 0.3923516 0.38996616 0.3963934 0.39069524 -329.68785 0 24900 -329.68785 -329.68785 0.00013148496 -0.00015102084 0.00038418146 0.00016129426 -329.68785 0 25000 -329.68785 -329.68785 -5.6161931e-06 3.2879523e-06 -1.4436051e-05 -5.700481e-06 -329.68785 0 25039 -329.68785 -329.68785 1.8638713e-07 1.24505e-06 1.6745695e-06 -2.3604582e-06 -329.68785 0 Loop time of 0.364224 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683540185 -329.687852186 -329.687852186 Force two-norm initial, final = 1.12902 4.92572e-09 Force max component initial, final = 1.08948 2.93087e-09 Final line search alpha, max atom move = 1 2.93087e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29399 | 0.29399 | 0.29399 | 0.0 | 80.72 Neigh | 0.027415 | 0.027415 | 0.027415 | 0.0 | 7.53 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 3.15 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.12 Other | | 0.03082 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 85 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 : 25039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25039 -329.63732 -329.63732 230.70012 -52.981772 35.113621 709.96852 -329.63732 0 25100 -329.64012 -329.64012 62.01955 90.961925 68.289091 26.807635 -329.64012 0 25200 -329.64015 -329.64015 -4.7639186 -3.7829563 -5.5730664 -4.9357332 -329.64015 0 25300 -329.64015 -329.64015 0.21709847 0.25151151 0.22885775 0.17092617 -329.64015 0 25396 -329.64015 -329.64015 0.0058532903 0.014485188 0.0035793336 -0.00050465051 -329.64015 0 Loop time of 0.254213 on 1 procs for 357 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 = -329.637323341 -329.640154991 -329.640154991 Force two-norm initial, final = 0.914548 2.07085e-05 Force max component initial, final = 0.881823 1.7997e-05 Final line search alpha, max atom move = 1 1.7997e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20051 | 0.20051 | 0.20051 | 0.0 | 78.87 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 9.57 Comm | 0.0082347 | 0.0082347 | 0.0082347 | 0.0 | 3.24 Output | 4.2677e-05 | 4.2677e-05 | 4.2677e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.09 Other | | 0.02085 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25396 -329.6011 -329.6011 182.74484 -31.146532 36.463476 542.91757 -329.6011 0 25400 -329.60151 -329.60151 -152.22148 -297.49226 -392.76187 233.58968 -329.60151 0 25500 -329.60277 -329.60277 -0.54679139 4.8881322 -3.18095 -3.3475563 -329.60277 0 25600 -329.60277 -329.60277 0.068473125 0.94899567 -1.302325 0.55874869 -329.60277 0 25700 -329.60277 -329.60277 -0.032273544 -0.016722092 0.020856089 -0.10095463 -329.60277 0 25800 -329.60277 -329.60277 -0.00055776939 -0.0020993635 -0.00015506895 0.0005811243 -329.60277 0 25900 -329.60277 -329.60277 3.4673347e-05 3.8936693e-05 3.4854846e-05 3.0228502e-05 -329.60277 0 25951 -329.60277 -329.60277 1.4098725e-08 1.9153502e-06 -1.1143744e-06 -7.5867962e-07 -329.60277 0 Loop time of 0.441758 on 1 procs for 555 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 = -329.601100054 -329.602773567 -329.602773567 Force two-norm initial, final = 0.699345 2.96374e-09 Force max component initial, final = 0.67447 2.38e-09 Final line search alpha, max atom move = 1 2.38e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36261 | 0.36261 | 0.36261 | 0.0 | 82.08 Neigh | 0.022661 | 0.022661 | 0.022661 | 0.0 | 5.13 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 3.16 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04191 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25951 -329.57565 -329.57565 136.11852 0.47743197 31.511092 376.36703 -329.57565 0 26000 -329.57645 -329.57645 -25.201412 -7.3882117 -34.429708 -33.786315 -329.57645 0 26100 -329.57647 -329.57647 -0.29428831 -0.46270397 -0.13607818 -0.28408277 -329.57647 0 26200 -329.57647 -329.57647 -0.66956563 0.07074292 -1.2908095 -0.78863033 -329.57647 0 26300 -329.57647 -329.57647 -0.037245961 0.0012255964 -0.0784921 -0.034471379 -329.57647 0 26400 -329.57647 -329.57647 0.00028504097 0.0031713482 -0.00090834101 -0.0014078843 -329.57647 0 26500 -329.57647 -329.57647 0.00012107267 0.0001165608 0.00011936823 0.00012728897 -329.57647 0 26582 -329.57647 -329.57647 8.4739958e-07 -4.2801447e-07 1.6623043e-06 1.3079089e-06 -329.57647 0 Loop time of 0.460705 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575647201 -329.576468724 -329.576468724 Force two-norm initial, final = 0.484772 5.97863e-09 Force max component initial, final = 0.46764 2.06564e-09 Final line search alpha, max atom move = 1 2.06564e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3859 | 0.3859 | 0.3859 | 0.0 | 83.76 Neigh | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.64 Comm | 0.014156 | 0.014156 | 0.014156 | 0.0 | 3.07 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04319 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 26582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26582 -329.56187 -329.56187 80.832009 18.324993 19.27712 204.89391 -329.56187 0 26600 -329.56211 -329.56211 16.532347 13.797282 24.005985 11.793774 -329.56211 0 26700 -329.56212 -329.56212 -0.28425113 -0.23022759 -0.22874451 -0.39378128 -329.56212 0 26800 -329.56212 -329.56212 0.029939447 -0.01846939 0.14004477 -0.031757043 -329.56212 0 26863 -329.56212 -329.56212 -0.056342707 -0.06167978 -0.043465762 -0.063882578 -329.56212 0 Loop time of 0.21288 on 1 procs for 281 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561866664 -329.562124496 -329.562124496 Force two-norm initial, final = 0.265476 0.000136 Force max component initial, final = 0.254615 7.93859e-05 Final line search alpha, max atom move = 1 7.93859e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17416 | 0.17416 | 0.17416 | 0.0 | 81.81 Neigh | 0.011843 | 0.011843 | 0.011843 | 0.0 | 5.56 Comm | 0.0067742 | 0.0067742 | 0.0067742 | 0.0 | 3.18 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.12 Other | | 0.01979 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 32 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 : 26863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26863 -329.5603 -329.5603 10.712675 4.510577 1.6430112 25.984436 -329.5603 0 26900 -329.56032 -329.56032 -3.903183 -3.3766798 -2.6783414 -5.6545277 -329.56032 0 27000 -329.56032 -329.56032 -0.27862749 -0.070156755 -0.53353212 -0.2321936 -329.56032 0 27100 -329.56032 -329.56032 -0.010850452 -0.0037686143 -0.0164998 -0.012282943 -329.56032 0 27200 -329.56032 -329.56032 -0.006941371 -0.021655179 0.0004541824 0.00037688413 -329.56032 0 27300 -329.56032 -329.56032 9.7958381e-08 -1.2765097e-06 1.6655433e-06 -9.5158546e-08 -329.56032 0 27400 -329.56032 -329.56032 -8.8635031e-08 -3.0578776e-07 -4.0035571e-07 4.4023838e-07 -329.56032 0 27500 -329.56032 -329.56032 -4.0099275e-09 -6.593116e-09 -3.9210661e-09 -1.5156004e-09 -329.56032 0 27550 -329.56032 -329.56032 1.2023037e-08 1.6671334e-08 4.0991118e-09 1.5298666e-08 -329.56032 0 Loop time of 0.49613 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 = -329.560298051 -329.560316864 -329.560316864 Force two-norm initial, final = 0.0375287 2.87354e-11 Force max component initial, final = 0.0322925 2.07187e-11 Final line search alpha, max atom move = 1 2.07187e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42715 | 0.42715 | 0.42715 | 0.0 | 86.10 Neigh | 0.005266 | 0.005266 | 0.005266 | 0.0 | 1.06 Comm | 0.014783 | 0.014783 | 0.014783 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.04819 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 16 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 : 27550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27550 -329.57098 -329.57098 -60.860469 -16.161243 -16.841461 -149.5787 -329.57098 0 27600 -329.57112 -329.57112 -6.3561337 -8.5039993 1.0446294 -11.609031 -329.57112 0 27700 -329.57113 -329.57113 -0.95541386 -0.83745704 -0.82405906 -1.2047255 -329.57113 0 27800 -329.57113 -329.57113 -0.11073203 -0.023437965 -0.44980721 0.14104909 -329.57113 0 27900 -329.57113 -329.57113 -0.12554598 0.18023876 -0.10600061 -0.45087608 -329.57113 0 28000 -329.57113 -329.57113 -0.0013046979 0.022345457 0.006143086 -0.032402636 -329.57113 0 28100 -329.57113 -329.57113 -0.00028125382 0.024869691 -0.021525116 -0.0041883371 -329.57113 0 28200 -329.57113 -329.57113 -1.0748221e-05 -0.00013375601 -1.6950173e-05 0.00011846152 -329.57113 0 28300 -329.57113 -329.57113 -2.1527086e-07 2.2362555e-06 -2.3443959e-06 -5.3767215e-07 -329.57113 0 28400 -329.57113 -329.57113 1.4511548e-07 1.8901848e-07 1.19123e-07 1.2720496e-07 -329.57113 0 28486 -329.57113 -329.57113 -1.2726581e-09 -8.1875492e-10 -2.8559287e-09 -1.4329059e-10 -329.57113 0 Loop time of 0.723453 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 = -329.570977818 -329.571127557 -329.571127557 Force two-norm initial, final = 0.194801 6.12644e-12 Force max component initial, final = 0.185893 3.5491e-12 Final line search alpha, max atom move = 1 3.5491e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61898 | 0.61898 | 0.61898 | 0.0 | 85.56 Neigh | 0.010241 | 0.010241 | 0.010241 | 0.0 | 1.42 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 3.00 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.13 Other | | 0.0714 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 26 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 : 28486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28486 -329.59354 -329.59354 -116.84722 -9.2545305 -31.459615 -309.82751 -329.59354 0 28500 -329.59409 -329.59409 -3.2480046 3.9556323 -32.982208 19.282562 -329.59409 0 28600 -329.59414 -329.59414 1.4857595 1.7263425 1.3394308 1.3915052 -329.59414 0 28700 -329.59415 -329.59415 -0.0052059283 0.10402269 0.23448554 -0.35412601 -329.59415 0 28800 -329.59415 -329.59415 -0.0055734642 -0.028242349 -0.020547628 0.032069584 -329.59415 0 28900 -329.59415 -329.59415 0.009171917 0.011477024 0.0069361648 0.0091025621 -329.59415 0 29000 -329.59415 -329.59415 -3.2535105e-06 1.2815045e-05 -5.1892726e-06 -1.7386304e-05 -329.59415 0 29100 -329.59415 -329.59415 -8.85606e-06 -7.1673803e-06 -5.9411193e-06 -1.345968e-05 -329.59415 0 29113 -329.59415 -329.59415 -3.0763024e-06 -6.1495444e-06 -3.7110055e-07 -2.7082623e-06 -329.59415 0 Loop time of 0.511218 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 = -329.593540401 -329.594145958 -329.594145958 Force two-norm initial, final = 0.400093 9.12009e-09 Force max component initial, final = 0.385024 7.64108e-09 Final line search alpha, max atom move = 1 7.64108e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4233 | 0.4233 | 0.4233 | 0.0 | 82.80 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 4.18 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 3.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.13 Other | | 0.04958 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 29113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29113 -329.62726 -329.62726 -158.9351 19.103009 -39.182137 -456.72616 -329.62726 0 29200 -329.62858 -329.62858 -0.76913287 -3.5708728 2.6393851 -1.3759108 -329.62858 0 29300 -329.62859 -329.62859 0.48387136 0.36955902 0.44391352 0.63814153 -329.62859 0 29400 -329.62859 -329.62859 -0.0019011905 0.057954623 -0.0061455268 -0.057512668 -329.62859 0 29483 -329.62859 -329.62859 1.6498301e-05 0.0017090231 -0.0018244864 0.00016495822 -329.62859 0 Loop time of 0.304964 on 1 procs for 370 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 = -329.627260582 -329.628585514 -329.628585514 Force two-norm initial, final = 0.588959 3.38104e-06 Force max component initial, final = 0.567511 2.26678e-06 Final line search alpha, max atom move = 1 2.26678e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24737 | 0.24737 | 0.24737 | 0.0 | 81.11 Neigh | 0.018414 | 0.018414 | 0.018414 | 0.0 | 6.04 Comm | 0.0098765 | 0.0098765 | 0.0098765 | 0.0 | 3.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.11 Other | | 0.02891 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 29483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29483 -329.67144 -329.67144 -199.02795 42.418922 -39.760737 -599.74205 -329.67144 0 29500 -329.67353 -329.67353 -6.5867823 -22.483849 56.239178 -53.515676 -329.67353 0 29600 -329.67374 -329.67374 4.8459387 6.7887306 6.7909462 0.95813929 -329.67374 0 29700 -329.67375 -329.67375 -0.85243462 -0.91770625 -0.30148532 -1.3381123 -329.67375 0 29800 -329.67375 -329.67375 0.54758303 0.60519431 1.0008007 0.036754107 -329.67375 0 29900 -329.67375 -329.67375 -0.010321726 -0.016032411 -0.010760446 -0.0041723206 -329.67375 0 30000 -329.67375 -329.67375 -0.013210636 0.0076647947 -0.014689371 -0.032607333 -329.67375 0 30100 -329.67375 -329.67375 -2.3668431e-05 0.00010622237 -2.6927178e-05 -0.00015030049 -329.67375 0 30200 -329.67375 -329.67375 -4.5875399e-07 -3.6853149e-06 2.9428352e-06 -6.3378218e-07 -329.67375 0 30300 -329.67375 -329.67375 1.2840604e-09 1.7380579e-08 -2.0432174e-08 6.9037765e-09 -329.67375 0 30355 -329.67375 -329.67375 3.9515408e-09 3.8600285e-09 4.5457789e-09 3.4488151e-09 -329.67375 0 Loop time of 0.678663 on 1 procs for 872 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 = -329.671436799 -329.673753872 -329.673753872 Force two-norm initial, final = 0.773169 1.05155e-11 Force max component initial, final = 0.745103 5.64673e-12 Final line search alpha, max atom move = 1 5.64673e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56384 | 0.56384 | 0.56384 | 0.0 | 83.08 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 4.39 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 3.12 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.12 Other | | 0.06288 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 30355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30355 -329.72576 -329.72576 -242.92816 49.639298 -35.080087 -743.3437 -329.72576 0 30400 -329.7293 -329.7293 24.497241 11.371293 14.857734 47.262695 -329.7293 0 30500 -329.72938 -329.72938 6.9405732 2.5049142 8.4564473 9.8603581 -329.72938 0 30600 -329.72938 -329.72938 -0.30204687 0.4451317 -0.15352956 -1.1977427 -329.72938 0 30700 -329.72938 -329.72938 1.2825782 1.1994841 1.2084423 1.4398082 -329.72938 0 30800 -329.72938 -329.72938 0.012689746 -0.011064407 0.13904323 -0.089909584 -329.72938 0 30900 -329.72938 -329.72938 -0.00066295565 0.00020317522 0.004857898 -0.0070499401 -329.72938 0 31000 -329.72938 -329.72938 -0.00030477893 -0.00025681651 0.00028379238 -0.00094131266 -329.72938 0 31100 -329.72938 -329.72938 2.4587145e-05 -4.4020892e-05 8.7174457e-05 3.0607871e-05 -329.72938 0 31200 -329.72938 -329.72938 1.6587396e-09 5.8323716e-09 -1.0925466e-08 1.0069313e-08 -329.72938 0 31230 -329.72938 -329.72938 7.9675793e-10 4.0380138e-09 -4.1363955e-10 -1.2341004e-09 -329.72938 0 Loop time of 0.773793 on 1 procs for 875 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 = -329.725760957 -329.729377989 -329.729377989 Force two-norm initial, final = 0.956602 7.89849e-12 Force max component initial, final = 0.923333 5.01396e-12 Final line search alpha, max atom move = 1 5.01396e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63916 | 0.63916 | 0.63916 | 0.0 | 82.60 Neigh | 0.038426 | 0.038426 | 0.038426 | 0.0 | 4.97 Comm | 0.023613 | 0.023613 | 0.023613 | 0.0 | 3.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.12 Other | | 0.07153 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 31230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31230 -329.79035 -329.79035 -291.14908 41.279999 -29.072607 -885.65463 -329.79035 0 31300 -329.79554 -329.79554 4.5492336 7.4235615 -5.937698 12.161837 -329.79554 0 31400 -329.79558 -329.79558 1.4516712 1.5812395 3.0414346 -0.26766045 -329.79558 0 31500 -329.79558 -329.79558 0.85781776 -0.78711358 0.8836792 2.4768877 -329.79558 0 31600 -329.79558 -329.79558 -1.4759664 -1.5245657 -2.266367 -0.63696631 -329.79558 0 31700 -329.79558 -329.79558 0.48555705 0.23555275 0.57390785 0.64721054 -329.79558 0 31800 -329.79558 -329.79558 0.050218572 -0.040597312 0.21482829 -0.023575266 -329.79558 0 31900 -329.79558 -329.79558 0.091825379 0.11559582 0.050625275 0.10925504 -329.79558 0 32000 -329.79558 -329.79558 0.063042704 0.17277642 -0.0072309558 0.023582648 -329.79558 0 32100 -329.79558 -329.79558 6.741546e-05 -1.1425924e-05 -8.5677664e-05 0.00029934997 -329.79558 0 32200 -329.79558 -329.79558 8.1279961e-06 -1.3022824e-06 1.0200077e-05 1.5486194e-05 -329.79558 0 32300 -329.79558 -329.79558 9.7820034e-09 7.1389436e-09 9.1172185e-09 1.3089848e-08 -329.79558 0 32382 -329.79558 -329.79558 -1.4812913e-08 -2.4500963e-08 -3.1888814e-09 -1.6748895e-08 -329.79558 0 Loop time of 0.889734 on 1 procs for 1152 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 = -329.790346387 -329.795582441 -329.795582441 Force two-norm initial, final = 1.1374 3.89176e-11 Force max component initial, final = 1.09985 3.04135e-11 Final line search alpha, max atom move = 1 3.04135e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7412 | 0.7412 | 0.7412 | 0.0 | 83.31 Neigh | 0.030756 | 0.030756 | 0.030756 | 0.0 | 3.46 Comm | 0.029506 | 0.029506 | 0.029506 | 0.0 | 3.32 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.12 Other | | 0.08698 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 32382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32382 -329.86564 -329.86564 -342.72114 16.77146 -26.343835 -1018.5911 -329.86564 0 32400 -329.87199 -329.87199 92.145759 62.882078 191.86816 21.687042 -329.87199 0 32500 -329.87272 -329.87272 -13.083092 -9.2426622 -20.428568 -9.5780457 -329.87272 0 32600 -329.87275 -329.87275 -0.10026481 -0.80743475 0.30822638 0.19841395 -329.87275 0 32700 -329.87275 -329.87275 0.38872008 -0.17215265 0.59947151 0.73884137 -329.87275 0 32800 -329.87275 -329.87275 0.051822683 0.11766851 0.0012989486 0.036500594 -329.87275 0 32900 -329.87275 -329.87275 0.00042952709 0.00057022645 0.00020007529 0.00051827954 -329.87275 0 33000 -329.87275 -329.87275 -4.8224594e-07 -2.8066559e-06 2.4882884e-06 -1.1283703e-06 -329.87275 0 33100 -329.87275 -329.87275 1.9867613e-07 -3.689665e-08 -4.6762849e-07 1.1005535e-06 -329.87275 0 33136 -329.87275 -329.87275 1.6794149e-07 1.7683439e-07 1.2500368e-07 2.0198639e-07 -329.87275 0 Loop time of 0.597219 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865637283 -329.872752635 -329.872752635 Force two-norm initial, final = 1.30666 3.8048e-10 Force max component initial, final = 1.26458 2.50801e-10 Final line search alpha, max atom move = 1 2.50801e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48818 | 0.48818 | 0.48818 | 0.0 | 81.74 Neigh | 0.032293 | 0.032293 | 0.032293 | 0.0 | 5.41 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 3.20 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.05678 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33136 -329.95203 -329.95203 -391.82445 -20.531927 -27.713392 -1127.228 -329.95203 0 33200 -329.96096 -329.96096 6.2945652 -17.071581 23.934322 12.020955 -329.96096 0 33300 -329.96108 -329.96108 2.7908946 6.9597306 -2.805978 4.2189313 -329.96108 0 33400 -329.96108 -329.96108 -1.3377749 -2.7746297 0.96318216 -2.2018773 -329.96108 0 33500 -329.96109 -329.96109 0.046742854 0.01943996 0.080259607 0.040528995 -329.96109 0 33600 -329.96109 -329.96109 0.23229341 0.33629195 0.086193894 0.27439438 -329.96109 0 33700 -329.96109 -329.96109 0.014942294 0.017639164 0.010528833 0.016658884 -329.96109 0 33800 -329.96109 -329.96109 -0.00081395214 -0.002228675 -0.0016553752 0.0014421938 -329.96109 0 33900 -329.96109 -329.96109 2.0521806e-05 2.270462e-05 1.3254119e-05 2.5606679e-05 -329.96109 0 33914 -329.96109 -329.96109 3.1532656e-06 -2.5513431e-07 4.45811e-06 5.256821e-06 -329.96109 0 Loop time of 0.691206 on 1 procs for 778 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 = -329.952031405 -329.96108577 -329.96108577 Force two-norm initial, final = 1.44704 4.46053e-08 Force max component initial, final = 1.39899 1.31409e-08 Final line search alpha, max atom move = 1 1.31409e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 80.40 Neigh | 0.049723 | 0.049723 | 0.049723 | 0.0 | 7.19 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 3.23 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06252 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33914 -330.04892 -330.04892 -425.71351 -56.502682 -24.903716 -1195.7341 -330.04892 0 34000 -330.0594 -330.0594 10.182579 10.123861 7.7834192 12.640457 -330.0594 0 34100 -330.05963 -330.05963 2.5996158 7.6304979 1.8852394 -1.7168899 -330.05963 0 34200 -330.05963 -330.05963 0.0032203567 0.76130706 -1.221235 0.46958906 -330.05963 0 34300 -330.05963 -330.05963 -0.0025332751 -0.0045598897 -0.0033492985 0.0003093628 -330.05963 0 34400 -330.05963 -330.05963 -0.00082421023 0.0024984961 -0.003251611 -0.0017195158 -330.05963 0 34454 -330.05963 -330.05963 -1.8882333e-05 -0.00029322474 -0.0001674594 0.00040403715 -330.05963 0 Loop time of 0.423174 on 1 procs for 540 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 = -330.048924265 -330.059633826 -330.059633826 Force two-norm initial, final = 1.53837 6.64987e-07 Force max component initial, final = 1.48346 5.01352e-07 Final line search alpha, max atom move = 1 5.01352e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3305 | 0.3305 | 0.3305 | 0.0 | 78.10 Neigh | 0.039602 | 0.039602 | 0.039602 | 0.0 | 9.36 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 3.44 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.03794 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34454 -330.15339 -330.15339 -432.2642 -76.904371 -5.474307 -1214.4139 -330.15339 0 34500 -330.16467 -330.16467 -4.9512772 -11.054826 -6.5640579 2.7650523 -330.16467 0 34600 -330.1651 -330.1651 -2.2621043 0.97599444 -2.4004183 -5.3618892 -330.1651 0 34700 -330.16511 -330.16511 0.52265492 0.55314325 0.22399964 0.79082186 -330.16511 0 34800 -330.16511 -330.16511 0.34304537 0.9591982 0.40133664 -0.33139874 -330.16511 0 34900 -330.16511 -330.16511 0.0026586335 -0.015263373 0.0053399434 0.01789933 -330.16511 0 35000 -330.16511 -330.16511 -0.00011952987 -0.00024431613 -0.00014178495 2.7511461e-05 -330.16511 0 35088 -330.16511 -330.16511 -4.6356321e-06 -1.8089423e-05 -4.4714542e-06 8.6539814e-06 -330.16511 0 Loop time of 0.598893 on 1 procs for 634 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153392308 -330.165108635 -330.165108635 Force two-norm initial, final = 1.56601 2.5588e-08 Force max component initial, final = 1.50606 2.24207e-08 Final line search alpha, max atom move = 1 2.24207e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49441 | 0.49441 | 0.49441 | 0.0 | 82.55 Neigh | 0.038305 | 0.038305 | 0.038305 | 0.0 | 6.40 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 2.90 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.12 Other | | 0.04799 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 103 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35088 -330.2597 -330.2597 -414.68149 -93.27859 29.786383 -1180.5523 -330.2597 0 35100 -330.27021 -330.27021 126.92406 400.42348 -109.8636 90.212302 -330.27021 0 35200 -330.27148 -330.27148 15.68243 27.052085 2.3009304 17.694276 -330.27148 0 35300 -330.27154 -330.27154 -4.3995617 -10.362038 11.722133 -14.55878 -330.27154 0 35400 -330.27155 -330.27155 -0.0093755571 -0.043635231 -0.060093775 0.075602335 -330.27155 0 35500 -330.27155 -330.27155 -0.076146578 -0.10195355 -0.00037087318 -0.12611531 -330.27155 0 35600 -330.27155 -330.27155 0.018210373 0.01884916 0.032784978 0.0029969802 -330.27155 0 35700 -330.27155 -330.27155 -0.00083920414 -0.0041654632 -0.0021488813 0.003796732 -330.27155 0 35800 -330.27155 -330.27155 -4.0820607e-05 -0.0011221175 0.0008273714 0.00017228426 -330.27155 0 35838 -330.27155 -330.27155 1.3590422e-05 -0.00084607504 0.00055502159 0.00033182471 -330.27155 0 Loop time of 0.96444 on 1 procs for 750 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259695126 -330.271546211 -330.271546211 Force two-norm initial, final = 1.52677 1.35522e-06 Force max component initial, final = 1.46352 1.04828e-06 Final line search alpha, max atom move = 1 1.04828e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78927 | 0.78927 | 0.78927 | 0.0 | 81.84 Neigh | 0.065815 | 0.065815 | 0.065815 | 0.0 | 6.82 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 2.95 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.08002 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35838 -330.36027 -330.36027 -380.79308 -125.67765 70.065422 -1086.767 -330.36027 0 35900 -330.37097 -330.37097 27.812803 23.977588 47.021695 12.439125 -330.37097 0 36000 -330.37118 -330.37118 3.7164375 1.4097418 5.0481228 4.6914478 -330.37118 0 36100 -330.37118 -330.37118 0.67637391 -0.67880913 0.1989221 2.5090087 -330.37118 0 36200 -330.37118 -330.37118 -0.0023967359 -0.010110104 -0.0037606385 0.0066805349 -330.37118 0 36300 -330.37118 -330.37118 0.0026899513 -0.00092025454 0.0071388285 0.0018512798 -330.37118 0 36400 -330.37118 -330.37118 0.00047189374 0.00032101694 0.0007889829 0.00030568137 -330.37118 0 36500 -330.37118 -330.37118 1.6256358e-08 -2.6227969e-08 -1.5169853e-08 9.0166895e-08 -330.37118 0 36600 -330.37118 -330.37118 1.8827301e-07 2.1414664e-07 3.2890395e-07 2.1768444e-08 -330.37118 0 36700 -330.37118 -330.37118 -4.2647075e-09 -7.8397265e-09 -6.1802318e-09 1.2258359e-09 -330.37118 0 36728 -330.37118 -330.37118 3.8445702e-11 -2.0585594e-09 -1.6854648e-09 3.8593613e-09 -330.37118 0 Loop time of 0.735553 on 1 procs for 890 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360268759 -330.371184648 -330.371184648 Force two-norm initial, final = 1.41443 9.41805e-12 Force max component initial, final = 1.34679 4.78427e-12 Final line search alpha, max atom move = 1 4.78427e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59533 | 0.59533 | 0.59533 | 0.0 | 80.94 Neigh | 0.047177 | 0.047177 | 0.047177 | 0.0 | 6.41 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 3.21 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.12 Other | | 0.06834 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36728 -330.44689 -330.44689 -323.24908 -168.74527 110.46644 -911.46841 -330.44689 0 36800 -330.45536 -330.45536 4.4925041 11.808998 -13.094793 14.763307 -330.45536 0 36900 -330.4555 -330.4555 -0.5341619 0.18769485 -0.68506789 -1.1051127 -330.4555 0 37000 -330.45551 -330.45551 -0.24640951 -1.0622985 0.27129234 0.051777639 -330.45551 0 37100 -330.45551 -330.45551 -0.0022057737 -0.066600782 0.039638764 0.020344697 -330.45551 0 37137 -330.45551 -330.45551 0.0037836523 -0.0013126853 -0.0059400685 0.018603711 -330.45551 0 Loop time of 0.332314 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44689177 -330.455506582 -330.455506582 Force two-norm initial, final = 1.20494 2.4817e-05 Force max component initial, final = 1.1292 2.3055e-05 Final line search alpha, max atom move = 1 2.3055e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26208 | 0.26208 | 0.26208 | 0.0 | 78.86 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 8.41 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 3.35 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.11 Other | | 0.03073 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 37137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37137 -330.51179 -330.51179 -224.54392 -194.34457 150.60367 -629.89087 -330.51179 0 37200 -330.51656 -330.51656 6.2584404 2.6840935 1.0911499 15.000078 -330.51656 0 37300 -330.51667 -330.51667 -3.7676999 -10.719458 6.2325458 -6.8161878 -330.51667 0 37400 -330.51667 -330.51667 1.1077789 0.96749613 1.7094156 0.64642483 -330.51667 0 37500 -330.51667 -330.51667 0.28575227 0.85121698 0.59207092 -0.58603108 -330.51667 0 37600 -330.51667 -330.51667 0.0021793437 0.0034822761 0.0090925555 -0.0060368006 -330.51667 0 37700 -330.51667 -330.51667 2.0250103e-06 2.2425831e-06 -1.9856867e-05 2.3689315e-05 -330.51667 0 37800 -330.51667 -330.51667 2.3095206e-08 -1.1632398e-09 2.8966813e-07 -2.1921927e-07 -330.51667 0 37876 -330.51667 -330.51667 -5.9554365e-09 -1.8005804e-09 -7.7895099e-09 -8.2762191e-09 -330.51667 0 Loop time of 0.730618 on 1 procs for 739 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 = -330.511791872 -330.516669357 -330.516669357 Force two-norm initial, final = 0.871529 1.5542e-11 Force max component initial, final = 0.780152 1.02531e-11 Final line search alpha, max atom move = 1 1.02531e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5717 | 0.5717 | 0.5717 | 0.0 | 78.25 Neigh | 0.059211 | 0.059211 | 0.059211 | 0.0 | 8.10 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 5.42 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.11 Other | | 0.05918 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 95 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 : 37876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37876 -330.54987 -330.54987 -97.476064 -189.97552 187.4011 -289.85377 -330.54987 0 37900 -330.55104 -330.55104 43.547161 146.67817 -17.890009 1.8533243 -330.55104 0 38000 -330.55115 -330.55115 0.58942163 -1.1356308 4.234184 -1.3302883 -330.55115 0 38100 -330.55115 -330.55115 1.1044138 1.3150105 0.50461737 1.4936134 -330.55115 0 38200 -330.55115 -330.55115 -0.37857713 -1.504628 -0.58986345 0.95876006 -330.55115 0 38300 -330.55115 -330.55115 -0.071390607 0.0037860856 -0.14220049 -0.075757415 -330.55115 0 38400 -330.55115 -330.55115 -0.0070955373 0.046162452 -0.051228789 -0.016220274 -330.55115 0 38500 -330.55115 -330.55115 -0.0053198497 -0.0040381458 -0.003036285 -0.0088851185 -330.55115 0 38600 -330.55115 -330.55115 -9.4143346e-05 -9.5112726e-05 -9.3891423e-05 -9.342589e-05 -330.55115 0 38700 -330.55115 -330.55115 -5.5498296e-09 -1.9047705e-07 1.4542555e-07 2.8402013e-08 -330.55115 0 38749 -330.55115 -330.55115 5.4203054e-09 6.4839181e-09 1.3814882e-08 -4.0378837e-09 -330.55115 0 Loop time of 0.776789 on 1 procs for 873 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 = -330.549872874 -330.55115453 -330.55115453 Force two-norm initial, final = 0.501937 2.23562e-11 Force max component initial, final = 0.358925 1.70998e-11 Final line search alpha, max atom move = 1 1.70998e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64076 | 0.64076 | 0.64076 | 0.0 | 82.49 Neigh | 0.033366 | 0.033366 | 0.033366 | 0.0 | 4.30 Comm | 0.03366 | 0.03366 | 0.03366 | 0.0 | 4.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.12 Other | | 0.06794 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 38749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38749 -330.56133 -330.56133 -19.804708 -204.84937 212.19612 -66.760878 -330.56133 0 38800 -330.56149 -330.56149 -1.1014949 -2.1888069 -1.299846 0.18416813 -330.56149 0 38900 -330.56149 -330.56149 -0.12325864 -0.16639711 0.22213215 -0.42551098 -330.56149 0 39000 -330.56149 -330.56149 -0.22627612 -0.78695644 -0.11649471 0.22462277 -330.56149 0 39100 -330.56149 -330.56149 -0.023636849 -0.054484295 0.012456056 -0.028882307 -330.56149 0 39200 -330.56149 -330.56149 -0.00014185037 -0.00062455155 -0.00098145242 0.0011804528 -330.56149 0 39300 -330.56149 -330.56149 2.2734601e-08 -1.9190533e-08 1.0402109e-07 -1.6626753e-08 -330.56149 0 39384 -330.56149 -330.56149 -7.1129952e-09 -2.6709274e-08 -8.5232632e-09 1.3893552e-08 -330.56149 0 Loop time of 0.559202 on 1 procs for 635 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.561331375 -330.561488524 -330.561488524 Force two-norm initial, final = 0.375758 5.29313e-11 Force max component initial, final = 0.262736 3.3079e-11 Final line search alpha, max atom move = 1 3.3079e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47533 | 0.47533 | 0.47533 | 0.0 | 85.00 Neigh | 0.0071893 | 0.0071893 | 0.0071893 | 0.0 | 1.29 Comm | 0.014132 | 0.014132 | 0.014132 | 0.0 | 2.53 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.06184 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 39384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39384 -330.55803 -330.55803 6.3366051 1.236829 -3.9376635 21.71065 -330.55803 0 39400 -330.55804 -330.55804 -0.35534562 -0.47000006 -0.20635431 -0.38968249 -330.55804 0 39500 -330.55804 -330.55804 0.014548192 0.0055679523 -0.0030516115 0.041128235 -330.55804 0 39516 -330.55804 -330.55804 0.0028066722 0.006616703 0.0018657825 -6.2469056e-05 -330.55804 0 Loop time of 0.087074 on 1 procs for 132 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 = -330.558034737 -330.558041363 -330.558041363 Force two-norm initial, final = 0.0287802 1.59467e-05 Force max component initial, final = 0.026881 8.19254e-06 Final line search alpha, max atom move = 1 8.19254e-06 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073122 | 0.073122 | 0.073122 | 0.0 | 83.98 Neigh | 0.0031567 | 0.0031567 | 0.0031567 | 0.0 | 3.63 Comm | 0.0026753 | 0.0026753 | 0.0026753 | 0.0 | 3.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.14 Other | | 0.007965 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 39516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39516 -330.5474 -330.5474 20.110488 -228.19314 220.481 68.043602 -330.5474 0 39600 -330.54755 -330.54755 -0.19814672 0.26029192 -1.1030778 0.2483457 -330.54755 0 39700 -330.54755 -330.54755 -0.30661799 -0.26949001 0.27922301 -0.92958697 -330.54755 0 39800 -330.54755 -330.54755 -0.19541734 -0.039237841 -0.59261505 0.04560086 -330.54755 0 39900 -330.54755 -330.54755 0.043845952 0.23625285 -0.18328678 0.078571789 -330.54755 0 40000 -330.54755 -330.54755 0.033190683 0.021552227 0.031450564 0.046569258 -330.54755 0 40100 -330.54755 -330.54755 3.2491327e-05 0.00010534589 6.0173575e-05 -6.8045479e-05 -330.54755 0 40200 -330.54755 -330.54755 4.4654325e-07 4.0612395e-06 1.2813789e-06 -4.0029886e-06 -330.54755 0 40300 -330.54755 -330.54755 -1.421435e-11 -6.9439648e-10 1.5196124e-09 -8.6785901e-10 -330.54755 0 40308 -330.54755 -330.54755 3.3504639e-09 3.7715514e-09 3.8598427e-09 2.4199977e-09 -330.54755 0 Loop time of 0.692611 on 1 procs for 792 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 = -330.547397289 -330.547554239 -330.547554239 Force two-norm initial, final = 0.402947 8.41839e-12 Force max component initial, final = 0.282539 4.7778e-12 Final line search alpha, max atom move = 1 4.7778e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58903 | 0.58903 | 0.58903 | 0.0 | 85.05 Neigh | 0.0085058 | 0.0085058 | 0.0085058 | 0.0 | 1.23 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.74 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.07513 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 40308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40308 -330.52186 -330.52186 53.23676 -235.19524 221.17164 173.73389 -330.52186 0 40400 -330.52233 -330.52233 0.51585943 -2.659328 -3.6470333 7.8539396 -330.52233 0 40500 -330.52233 -330.52233 -0.67749705 -0.80539777 0.055508752 -1.2826021 -330.52233 0 40600 -330.52233 -330.52233 -0.85510131 -0.94651487 -0.96231894 -0.65647013 -330.52233 0 40700 -330.52233 -330.52233 -0.048774499 -0.058956674 -0.030943041 -0.056423784 -330.52233 0 40701 -330.52233 -330.52233 0.010375016 0.047808549 -0.04165475 0.02497125 -330.52233 0 Loop time of 0.311848 on 1 procs for 393 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 = -330.521861669 -330.522330283 -330.522330283 Force two-norm initial, final = 0.4595 0.000107802 Force max component initial, final = 0.291214 5.92186e-05 Final line search alpha, max atom move = 1 5.92186e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25778 | 0.25778 | 0.25778 | 0.0 | 82.66 Neigh | 0.01426 | 0.01426 | 0.01426 | 0.0 | 4.57 Comm | 0.0097704 | 0.0097704 | 0.0097704 | 0.0 | 3.13 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.12 Other | | 0.0296 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 40701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40701 -330.48733 -330.48733 81.331457 -223.91749 213.60433 254.30753 -330.48733 0 40800 -330.48814 -330.48814 -0.16001309 -1.2219497 -0.098354383 0.84026486 -330.48814 0 40900 -330.48814 -330.48814 0.38122151 0.61122091 0.35527056 0.17717306 -330.48814 0 41000 -330.48814 -330.48814 0.0028104341 0.43726236 0.079433828 -0.50826488 -330.48814 0 41100 -330.48814 -330.48814 0.016401104 0.016514527 0.048030314 -0.015341528 -330.48814 0 41200 -330.48814 -330.48814 -0.00015322067 -0.0076707815 -0.00074514008 0.0079562596 -330.48814 0 41300 -330.48814 -330.48814 -0.00065783304 -0.001111106 -0.0020710132 0.0012086201 -330.48814 0 41371 -330.48814 -330.48814 5.2310166e-05 0.00014446859 6.7691263e-05 -5.5229355e-05 -330.48814 0 Loop time of 0.559866 on 1 procs for 670 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 = -330.487328618 -330.488140924 -330.488140924 Force two-norm initial, final = 0.506375 2.32254e-07 Force max component initial, final = 0.314893 1.78956e-07 Final line search alpha, max atom move = 1 1.78956e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46751 | 0.46751 | 0.46751 | 0.0 | 83.50 Neigh | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.32 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 3.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.12 Other | | 0.05484 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 41371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41371 -330.44952 -330.44952 95.337723 -193.45732 192.38361 287.08687 -330.44952 0 41400 -330.45042 -330.45042 12.636293 22.370203 -0.10905585 15.647733 -330.45042 0 41500 -330.45046 -330.45046 -0.024178154 -0.67121267 0.87894552 -0.28026731 -330.45046 0 41600 -330.45046 -330.45046 0.14699526 0.14394688 0.51180758 -0.21476868 -330.45046 0 41700 -330.45046 -330.45046 0.032066738 0.10184119 -0.15877675 0.15313578 -330.45046 0 41800 -330.45046 -330.45046 -0.0027422305 -0.024597508 0.027156153 -0.010785337 -330.45046 0 41900 -330.45046 -330.45046 -0.00092150561 -0.0042297239 0.0049368273 -0.0034716203 -330.45046 0 42000 -330.45046 -330.45046 -3.7208421e-05 -1.5489929e-05 2.9810158e-06 -9.911635e-05 -330.45046 0 42100 -330.45046 -330.45046 -1.7787226e-05 -1.7751622e-05 -1.7769333e-05 -1.7840722e-05 -330.45046 0 42103 -330.45046 -330.45046 -2.7445199e-07 1.0333622e-06 1.6366403e-06 -3.4933585e-06 -330.45046 0 Loop time of 0.846182 on 1 procs for 732 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 = -330.449521104 -330.4504598 -330.4504598 Force two-norm initial, final = 0.503623 1.10665e-08 Force max component initial, final = 0.355506 4.3254e-09 Final line search alpha, max atom move = 1 4.3254e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73197 | 0.73197 | 0.73197 | 0.0 | 86.50 Neigh | 0.023638 | 0.023638 | 0.023638 | 0.0 | 2.79 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 2.25 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07057 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 42103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42103 -330.41335 -330.41335 97.405602 -137.15306 158.82675 270.54312 -330.41335 0 42200 -330.41415 -330.41415 1.5585678 1.0999458 0.73300914 2.8427485 -330.41415 0 42300 -330.41416 -330.41416 0.016535722 0.058256406 -0.046980562 0.038331323 -330.41416 0 42400 -330.41416 -330.41416 -0.00071772349 -0.038804426 0.011269097 0.025382158 -330.41416 0 42500 -330.41416 -330.41416 -2.0488781e-05 5.5415917e-06 -4.0924298e-05 -2.6083637e-05 -330.41416 0 42600 -330.41416 -330.41416 9.7447412e-08 1.8345616e-07 3.2975018e-08 7.5911058e-08 -330.41416 0 42673 -330.41416 -330.41416 -3.263775e-08 3.8066047e-09 -5.4629016e-08 -4.7090837e-08 -330.41416 0 Loop time of 0.523558 on 1 procs for 570 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 = -330.413351543 -330.414157214 -330.414157214 Force two-norm initial, final = 0.437695 8.98491e-11 Force max component initial, final = 0.335044 6.7652e-11 Final line search alpha, max atom move = 1 6.7652e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 75.90 Neigh | 0.049012 | 0.049012 | 0.049012 | 0.0 | 9.36 Comm | 0.014272 | 0.014272 | 0.014272 | 0.0 | 2.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.06225 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 42673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42673 -330.38293 -330.38293 93.707893 -56.666124 118.52317 219.26664 -330.38293 0 42700 -330.38344 -330.38344 2.9116715 0.086407466 1.832085 6.8165222 -330.38344 0 42800 -330.38346 -330.38346 -1.2107677 -3.4455419 7.0862727 -7.2730338 -330.38346 0 42900 -330.38347 -330.38347 0.76825597 0.92840657 0.23755812 1.1388032 -330.38347 0 43000 -330.38347 -330.38347 0.018732385 0.042916815 0.0021908857 0.011089453 -330.38347 0 43100 -330.38347 -330.38347 -0.027284035 -0.0032419842 -0.03760787 -0.041002251 -330.38347 0 43200 -330.38347 -330.38347 -9.1272388e-06 -9.8524139e-06 -9.8127962e-08 -1.7431174e-05 -330.38347 0 43300 -330.38347 -330.38347 -1.5882201e-07 7.7341372e-07 -8.5512296e-07 -3.9475679e-07 -330.38347 0 43400 -330.38347 -330.38347 8.517425e-08 1.3022187e-07 -2.534591e-08 1.5064679e-07 -330.38347 0 43462 -330.38347 -330.38347 -2.1039088e-08 -3.3914116e-08 2.1065059e-08 -5.0268209e-08 -330.38347 0 Loop time of 0.791266 on 1 procs for 789 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382927422 -330.383465153 -330.383465153 Force two-norm initial, final = 0.329159 8.3951e-11 Force max component initial, final = 0.271564 6.2255e-11 Final line search alpha, max atom move = 1 6.2255e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66395 | 0.66395 | 0.66395 | 0.0 | 83.91 Neigh | 0.024509 | 0.024509 | 0.024509 | 0.0 | 3.10 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 2.51 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.10 Other | | 0.08197 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 43462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43462 -330.3615 -330.3615 74.331536 9.6118843 72.930613 140.45211 -330.3615 0 43500 -330.36174 -330.36174 0.85361131 -1.8125747 2.8345567 1.5388519 -330.36174 0 43600 -330.36175 -330.36175 -0.78341662 -1.2922294 -0.60362003 -0.45440045 -330.36175 0 43700 -330.36175 -330.36175 -0.36858342 -0.21977416 0.080751152 -0.96672725 -330.36175 0 43800 -330.36175 -330.36175 -0.5008041 -0.024955564 -0.25426437 -1.2231924 -330.36175 0 43900 -330.36175 -330.36175 -0.024615386 -0.033304492 0.02199687 -0.062538535 -330.36175 0 44000 -330.36175 -330.36175 -0.00019944369 -0.00025313798 -0.00038212085 3.692776e-05 -330.36175 0 44100 -330.36175 -330.36175 -0.0001861705 9.2621493e-05 -0.00036507005 -0.00028606295 -330.36175 0 44200 -330.36175 -330.36175 -2.7476498e-07 4.2183617e-07 -8.5966183e-07 -3.8646926e-07 -330.36175 0 44300 -330.36175 -330.36175 -5.3308261e-09 -3.2346887e-08 1.2268155e-08 4.0862544e-09 -330.36175 0 44362 -330.36175 -330.36175 -2.4582504e-09 -3.2639538e-09 -1.7641016e-09 -2.3466957e-09 -330.36175 0 Loop time of 0.867199 on 1 procs for 900 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361504452 -330.361751841 -330.361751841 Force two-norm initial, final = 0.20596 5.86673e-12 Force max component initial, final = 0.173965 4.04304e-12 Final line search alpha, max atom move = 1 4.04304e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73325 | 0.73325 | 0.73325 | 0.0 | 84.55 Neigh | 0.010175 | 0.010175 | 0.010175 | 0.0 | 1.17 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 3.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.09393 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 44362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44362 -330.35093 -330.35093 24.180907 15.396057 21.109015 36.037649 -330.35093 0 44400 -330.35097 -330.35097 -0.14859024 0.23170131 -0.27781102 -0.399661 -330.35097 0 44500 -330.35097 -330.35097 -1.2557828 -0.70770813 -0.64645205 -2.4131881 -330.35097 0 44600 -330.35097 -330.35097 -0.090710109 -0.10311824 -0.048855756 -0.12015633 -330.35097 0 44700 -330.35097 -330.35097 -0.18169783 -0.366833 -0.34059022 0.16232974 -330.35097 0 44793 -330.35097 -330.35097 0.0084694499 0.0091008274 0.010701402 0.0056061205 -330.35097 0 Loop time of 0.397013 on 1 procs for 431 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 = -330.350928202 -330.350969213 -330.350969213 Force two-norm initial, final = 0.0610966 2.07933e-05 Force max component initial, final = 0.0446395 1.32561e-05 Final line search alpha, max atom move = 1 1.32561e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33749 | 0.33749 | 0.33749 | 0.0 | 85.01 Neigh | 0.0088432 | 0.0088432 | 0.0088432 | 0.0 | 2.23 Comm | 0.019497 | 0.019497 | 0.019497 | 0.0 | 4.91 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.10 Other | | 0.0307 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 44793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44793 -330.35168 -330.35168 -45.313547 -22.192084 -33.609785 -80.138773 -330.35168 0 44800 -330.35171 -330.35171 -7.2243095 3.4929287 -1.801787 -23.36407 -330.35171 0 44900 -330.35173 -330.35173 0.50241024 0.20943333 0.84487163 0.45292576 -330.35173 0 45000 -330.35173 -330.35173 0.2322228 0.1114904 0.25973504 0.32544295 -330.35173 0 45100 -330.35173 -330.35173 0.37641478 0.49249415 0.40988981 0.22686037 -330.35173 0 45200 -330.35173 -330.35173 0.064040417 -0.0068569523 0.060078447 0.13889976 -330.35173 0 45300 -330.35173 -330.35173 0.0015557595 0.0076358042 0.013085269 -0.016053795 -330.35173 0 45400 -330.35173 -330.35173 -0.0017952405 -0.0019408679 -0.0016866545 -0.001758199 -330.35173 0 45500 -330.35173 -330.35173 2.2380114e-07 -8.6696639e-07 -1.169132e-06 2.7075018e-06 -330.35173 0 45600 -330.35173 -330.35173 8.9303503e-09 1.3091869e-07 -2.310351e-08 -8.1024131e-08 -330.35173 0 45636 -330.35173 -330.35173 -1.1573912e-09 8.5236341e-09 -1.7074659e-09 -1.0288342e-08 -330.35173 0 Loop time of 0.693941 on 1 procs for 843 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35168026 -330.3517274 -330.3517274 Force two-norm initial, final = 0.113316 1.94699e-11 Force max component initial, final = 0.0992693 1.27443e-11 Final line search alpha, max atom move = 1 1.27443e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.598 | 0.598 | 0.598 | 0.0 | 86.17 Neigh | 0.009588 | 0.009588 | 0.009588 | 0.0 | 1.38 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 2.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.06582 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 45636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45636 -330.36354 -330.36354 -102.54505 -35.761813 -84.890442 -186.98291 -330.36354 0 45700 -330.36382 -330.36382 2.2116307 8.3527343 -3.8688154 2.150973 -330.36382 0 45800 -330.36382 -330.36382 0.54640942 -0.33748211 0.88161445 1.0950959 -330.36382 0 45900 -330.36383 -330.36383 -0.013386436 -0.11366489 0.13082955 -0.05732397 -330.36383 0 46000 -330.36383 -330.36383 -0.00097908232 0.0032555051 -0.015677167 0.0094844153 -330.36383 0 46003 -330.36383 -330.36383 0.0076051395 0.015953951 0.027154327 -0.02029286 -330.36383 0 Loop time of 0.300776 on 1 procs for 367 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 = -330.363542763 -330.363825135 -330.363825135 Force two-norm initial, final = 0.264621 4.65952e-05 Force max component initial, final = 0.231609 3.36316e-05 Final line search alpha, max atom move = 1 3.36316e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2463 | 0.2463 | 0.2463 | 0.0 | 81.89 Neigh | 0.016144 | 0.016144 | 0.016144 | 0.0 | 5.37 Comm | 0.0095115 | 0.0095115 | 0.0095115 | 0.0 | 3.16 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.12 Other | | 0.02838 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 46003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46003 -330.38533 -330.38533 -130.27989 11.031115 -129.27659 -272.59421 -330.38533 0 46100 -330.38595 -330.38595 -2.3410021 4.0266531 -0.78770032 -10.261959 -330.38595 0 46200 -330.38596 -330.38596 1.4493334 3.0469243 1.6381822 -0.33710623 -330.38596 0 46300 -330.38596 -330.38596 0.12842979 0.38010362 -0.031363424 0.036549179 -330.38596 0 46400 -330.38596 -330.38596 0.26279891 0.020683256 0.42043151 0.34728196 -330.38596 0 46500 -330.38596 -330.38596 -0.015903604 -0.017836939 -0.0093546639 -0.02051921 -330.38596 0 46600 -330.38596 -330.38596 -0.0014425784 -0.00067195455 -0.0015716123 -0.0020841683 -330.38596 0 46700 -330.38596 -330.38596 -0.0006308528 -0.00046975869 -0.00076869728 -0.00065410244 -330.38596 0 46800 -330.38596 -330.38596 1.754155e-08 -9.5612761e-08 -1.882944e-08 1.6706685e-07 -330.38596 0 46857 -330.38596 -330.38596 -2.0283084e-09 -1.8772137e-09 -3.7398033e-11 -4.1703135e-09 -330.38596 0 Loop time of 0.780232 on 1 procs for 854 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385326489 -330.385961268 -330.385961268 Force two-norm initial, final = 0.383865 6.87319e-12 Force max component initial, final = 0.337621 5.16535e-12 Final line search alpha, max atom move = 1 5.16535e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66095 | 0.66095 | 0.66095 | 0.0 | 84.71 Neigh | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.26 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.61 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.08028 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 46857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46857 -330.4145 -330.4145 -140.24112 85.226123 -168.28066 -337.66883 -330.4145 0 46900 -330.41545 -330.41545 -8.6244224 -3.1277444 -19.997157 -2.7483658 -330.41545 0 47000 -330.41551 -330.41551 -0.48872826 -0.22915664 -0.30468254 -0.9323456 -330.41551 0 47100 -330.41552 -330.41552 -0.10699321 -0.28362843 -0.12858737 0.091236163 -330.41552 0 47200 -330.41552 -330.41552 -0.24379834 -0.39268993 -0.23707185 -0.10163325 -330.41552 0 47300 -330.41552 -330.41552 -0.00045382123 -0.020743179 -0.0062427495 0.025624464 -330.41552 0 47362 -330.41552 -330.41552 -0.00045957557 -0.0079232324 0.0038826228 0.0026618829 -330.41552 0 Loop time of 0.562786 on 1 procs for 505 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414503906 -330.415515362 -330.415515362 Force two-norm initial, final = 0.490768 1.14621e-05 Force max component initial, final = 0.418168 9.80923e-06 Final line search alpha, max atom move = 1 9.80923e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4733 | 0.4733 | 0.4733 | 0.0 | 84.10 Neigh | 0.023537 | 0.023537 | 0.023537 | 0.0 | 4.18 Comm | 0.01279 | 0.01279 | 0.01279 | 0.0 | 2.27 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.09 Other | | 0.05257 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 47362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47362 -330.44772 -330.44772 -147.15901 142.23984 -203.39489 -380.322 -330.44772 0 47400 -330.44892 -330.44892 -6.0267641 -0.22334189 -18.709641 0.85269093 -330.44892 0 47500 -330.44904 -330.44904 3.8878053 3.2386121 10.112561 -1.6877576 -330.44904 0 47600 -330.44904 -330.44904 -0.025176293 0.71021945 -0.64396656 -0.14178177 -330.44904 0 47700 -330.44904 -330.44904 -0.00033027742 -0.0071505243 0.012758807 -0.006599115 -330.44904 0 47800 -330.44904 -330.44904 1.618112e-05 4.4713611e-07 2.9028536e-06 4.519337e-05 -330.44904 0 47900 -330.44904 -330.44904 4.9376793e-09 -4.2568421e-09 4.4274085e-09 1.4642471e-08 -330.44904 0 47912 -330.44904 -330.44904 3.2938308e-09 -1.495307e-10 -1.6269855e-09 1.1658009e-08 -330.44904 0 Loop time of 0.448712 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447716378 -330.449040079 -330.449040079 Force two-norm initial, final = 0.574551 5.14921e-11 Force max component initial, final = 0.470928 1.44374e-11 Final line search alpha, max atom move = 1 1.44374e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35787 | 0.35787 | 0.35787 | 0.0 | 79.75 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 7.71 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 3.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.12 Other | | 0.04105 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 47912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47912 -330.48094 -330.48094 -144.61732 178.32495 -231.71268 -380.46422 -330.48094 0 48000 -330.4823 -330.4823 -9.9254524 7.1906785 -19.509953 -17.457083 -330.4823 0 48100 -330.48232 -330.48232 1.8180687 4.520237 1.5264976 -0.59252844 -330.48232 0 48200 -330.48232 -330.48232 0.35208082 0.44921702 0.23599896 0.37102649 -330.48232 0 48300 -330.48232 -330.48232 0.0012923219 -0.012035882 -0.0053258971 0.021238745 -330.48232 0 48400 -330.48232 -330.48232 0.025052664 0.020490872 0.032707047 0.021960073 -330.48232 0 48500 -330.48232 -330.48232 3.0558362e-05 -0.00039867634 -0.00033702041 0.00082737184 -330.48232 0 48600 -330.48232 -330.48232 3.0713033e-05 6.7136505e-05 6.7808918e-06 1.8221703e-05 -330.48232 0 48684 -330.48232 -330.48232 -1.5511567e-07 -5.3138021e-07 2.3152296e-07 -1.6548975e-07 -330.48232 0 Loop time of 0.625303 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480944243 -330.482318057 -330.482318057 Force two-norm initial, final = 0.605158 7.47364e-10 Force max component initial, final = 0.471037 6.57576e-10 Final line search alpha, max atom move = 1 6.57576e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50711 | 0.50711 | 0.50711 | 0.0 | 81.10 Neigh | 0.040041 | 0.040041 | 0.040041 | 0.0 | 6.40 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 3.20 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.05731 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48684 -330.50884 -330.50884 -116.8202 206.8169 -247.75829 -309.51921 -330.50884 0 48700 -330.50959 -330.50959 -2.132899 68.057539 -37.327527 -37.12871 -330.50959 0 48800 -330.50982 -330.50982 -0.85255884 -5.524233 -2.8060803 5.7726368 -330.50982 0 48900 -330.50982 -330.50982 -0.38619238 1.0492393 -2.1081324 -0.099683999 -330.50982 0 49000 -330.50982 -330.50982 -0.27021226 -1.1049435 0.45610218 -0.16179547 -330.50982 0 49100 -330.50982 -330.50982 -0.22537299 -0.17921414 -0.75650657 0.25960175 -330.50982 0 49200 -330.50982 -330.50982 -0.13459303 -0.40333433 -0.10347084 0.10302608 -330.50982 0 49300 -330.50982 -330.50982 -0.12383945 -0.059524532 -0.12549942 -0.18649439 -330.50982 0 49400 -330.50982 -330.50982 0.00092878016 0.0025438822 0.0031844416 -0.0029419834 -330.50982 0 49500 -330.50982 -330.50982 -2.8800305e-05 6.0968972e-05 -4.5833314e-09 -0.0001473653 -330.50982 0 49600 -330.50982 -330.50982 5.1852653e-09 -1.0289203e-07 -5.2570739e-07 6.4415521e-07 -330.50982 0 49700 -330.50982 -330.50982 3.2511674e-08 5.9583264e-08 3.8112216e-08 -1.6045877e-10 -330.50982 0 49705 -330.50982 -330.50982 -8.8327265e-09 -1.8334981e-08 9.2017152e-09 -1.7364914e-08 -330.50982 0 Loop time of 0.953686 on 1 procs for 1021 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 = -330.508842004 -330.509824254 -330.509824254 Force two-norm initial, final = 0.5613 3.36111e-11 Force max component initial, final = 0.383148 2.26856e-11 Final line search alpha, max atom move = 1 2.26856e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81222 | 0.81222 | 0.81222 | 0.0 | 85.17 Neigh | 0.036834 | 0.036834 | 0.036834 | 0.0 | 3.86 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.69 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.11 Other | | 0.07776 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 88 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 : 49705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49705 -330.52449 -330.52449 -58.73384 231.55251 -248.95565 -158.79838 -330.52449 0 49800 -330.52485 -330.52485 -0.5519182 0.56318771 -0.29443821 -1.9245041 -330.52485 0 49900 -330.52485 -330.52485 -0.6124619 -0.23994566 -0.57419411 -1.0232459 -330.52485 0 50000 -330.52485 -330.52485 -0.095306036 0.60721768 -0.4251427 -0.46799309 -330.52485 0 50100 -330.52485 -330.52485 -0.10999605 -0.059948311 -0.14669361 -0.12334624 -330.52485 0 50200 -330.52485 -330.52485 0.0019524573 0.0068777086 0.0048364595 -0.0058567963 -330.52485 0 50300 -330.52485 -330.52485 9.5579755e-05 -0.0031468918 0.00067244404 0.002761187 -330.52485 0 50400 -330.52485 -330.52485 4.3969997e-05 -0.000998549 0.0019768669 -0.00084640787 -330.52485 0 50464 -330.52485 -330.52485 6.6158888e-05 6.1429488e-05 6.438683e-05 7.2660347e-05 -330.52485 0 Loop time of 0.615058 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524491494 -330.524851091 -330.524851091 Force two-norm initial, final = 0.467134 2.28207e-07 Force max component initial, final = 0.30814 8.99409e-08 Final line search alpha, max atom move = 1 8.99409e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51998 | 0.51998 | 0.51998 | 0.0 | 84.54 Neigh | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.41 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 3.07 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.13 Other | | 0.06047 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50464 -330.52071 -330.52071 16.802877 244.67793 -239.40333 45.134033 -330.52071 0 50500 -330.52087 -330.52087 -1.4555478 -6.4141043 9.1853249 -7.1378641 -330.52087 0 50600 -330.52088 -330.52088 -0.99149203 -2.1043057 -1.2454201 0.37524975 -330.52088 0 50700 -330.52088 -330.52088 -1.4040451 -1.3104124 -2.1738369 -0.72788606 -330.52088 0 50800 -330.52088 -330.52088 -0.92499501 -1.7501222 -0.88074536 -0.14411751 -330.52088 0 50900 -330.52088 -330.52088 -0.94068212 -0.18995798 -1.0224422 -1.6096462 -330.52088 0 51000 -330.52088 -330.52088 -0.38921834 -0.51849324 -0.89152368 0.24236189 -330.52088 0 51100 -330.52088 -330.52088 -0.4708613 -1.1637593 -0.083810563 -0.16501406 -330.52088 0 51200 -330.52088 -330.52088 0.33490663 1.0139211 0.21067021 -0.21987141 -330.52088 0 51300 -330.52088 -330.52088 -0.0062127408 -0.017099844 -0.12438495 0.12284657 -330.52088 0 51400 -330.52088 -330.52088 0.0046848629 0.0082906131 0.0033426258 0.0024213498 -330.52088 0 51500 -330.52088 -330.52088 -6.8526952e-06 0.00013786001 2.2931278e-05 -0.00018134938 -330.52088 0 51600 -330.52088 -330.52088 1.701814e-08 2.0107977e-08 1.5260563e-08 1.5685881e-08 -330.52088 0 51690 -330.52088 -330.52088 -1.1605721e-09 1.7350689e-09 -1.7464008e-09 -3.4703845e-09 -330.52088 0 Loop time of 0.978266 on 1 procs for 1226 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52071479 -330.520883187 -330.520883187 Force two-norm initial, final = 0.428103 5.97313e-12 Force max component initial, final = 0.302827 4.29506e-12 Final line search alpha, max atom move = 1 4.29506e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8429 | 0.8429 | 0.8429 | 0.0 | 86.16 Neigh | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 0.78 Comm | 0.029063 | 0.029063 | 0.029063 | 0.0 | 2.97 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.12 Other | | 0.09721 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51690 -330.49113 -330.49113 170.61692 296.31086 -215.37797 430.91786 -330.49113 0 51700 -330.49253 -330.49253 -88.074445 -135.21782 -234.38273 105.37721 -330.49253 0 51800 -330.49288 -330.49288 -13.835626 7.882983 -28.761868 -20.627992 -330.49288 0 51900 -330.49291 -330.49291 -0.46749942 1.1733015 -3.5389332 0.9631334 -330.49291 0 52000 -330.49291 -330.49291 0.099008589 0.14537893 -0.0031215945 0.15476843 -330.49291 0 52100 -330.49291 -330.49291 -4.0374683e-06 0.00010241978 -2.4386809e-05 -9.014538e-05 -330.49291 0 52200 -330.49291 -330.49291 -2.3752958e-06 -3.1999765e-06 -1.6924253e-06 -2.2334855e-06 -330.49291 0 52267 -330.49291 -330.49291 2.2587087e-09 -5.9692103e-09 5.2058909e-09 7.5394454e-09 -330.49291 0 Loop time of 0.479808 on 1 procs for 577 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 = -330.491125394 -330.49290757 -330.49290757 Force two-norm initial, final = 0.716542 2.45211e-11 Force max component initial, final = 0.533337 9.32997e-12 Final line search alpha, max atom move = 1 9.32997e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38981 | 0.38981 | 0.38981 | 0.0 | 81.24 Neigh | 0.029305 | 0.029305 | 0.029305 | 0.0 | 6.11 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 3.21 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.04463 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 79 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 : 52267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52267 -330.43115 -330.43115 387.81919 361.98113 -176.82701 978.30345 -330.43115 0 52300 -330.43789 -330.43789 31.417794 40.234964 1.3871206 52.631298 -330.43789 0 52400 -330.43825 -330.43825 4.6749574 4.3836049 5.2143289 4.4269382 -330.43825 0 52500 -330.43827 -330.43827 -0.14805379 -2.6041432 -0.85987176 3.0198536 -330.43827 0 52600 -330.43827 -330.43827 -0.14697009 -0.066012342 -0.26523229 -0.10966563 -330.43827 0 52700 -330.43827 -330.43827 -0.00038426424 -0.0037918511 0.0025353653 0.00010369304 -330.43827 0 52800 -330.43827 -330.43827 -0.00016050939 -0.00014098171 -0.00018351356 -0.0001570329 -330.43827 0 52900 -330.43827 -330.43827 2.5755502e-07 4.8390693e-07 -7.3953339e-08 3.6271148e-07 -330.43827 0 52996 -330.43827 -330.43827 8.7868944e-09 7.5992077e-09 6.9842024e-09 1.1777273e-08 -330.43827 0 Loop time of 0.596744 on 1 procs for 729 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431151414 -330.438269675 -330.438269675 Force two-norm initial, final = 1.35254 2.27611e-11 Force max component initial, final = 1.21099 1.45742e-11 Final line search alpha, max atom move = 1 1.45742e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48471 | 0.48471 | 0.48471 | 0.0 | 81.23 Neigh | 0.038795 | 0.038795 | 0.038795 | 0.0 | 6.50 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 3.18 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.05343 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 52996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52996 -330.34916 -330.34916 497.11523 316.55788 -130.20036 1304.9882 -330.34916 0 53000 -330.35205 -330.35205 -359.54775 -1016.8064 -751.56217 689.72535 -330.35205 0 53100 -330.3608 -330.3608 -8.544509 -15.213927 4.3481648 -14.767765 -330.3608 0 53200 -330.36089 -330.36089 -7.183423 -16.083309 -2.7754486 -2.691512 -330.36089 0 53300 -330.3609 -330.3609 -2.8447992 -2.0039333 -5.0948927 -1.4355714 -330.3609 0 53400 -330.3609 -330.3609 -0.17557109 -0.19644243 0.088096022 -0.41836687 -330.3609 0 53500 -330.3609 -330.3609 -0.10737497 -0.039542617 -0.2545238 -0.028058488 -330.3609 0 53600 -330.3609 -330.3609 -0.21410406 -0.43324094 -0.20988016 0.00080891431 -330.3609 0 53700 -330.3609 -330.3609 0.016071437 0.75030559 -0.07719498 -0.6248963 -330.3609 0 53800 -330.3609 -330.3609 0.0031175902 0.0031863846 0.0038759704 0.0022904156 -330.3609 0 53900 -330.3609 -330.3609 -7.7226337e-06 -1.3642776e-05 1.7163425e-06 -1.1241467e-05 -330.3609 0 53984 -330.3609 -330.3609 -6.4386075e-08 -4.2267913e-08 -4.0214294e-08 -1.1067602e-07 -330.3609 0 Loop time of 0.828088 on 1 procs for 988 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 = -330.349164506 -330.360895733 -330.360895733 Force two-norm initial, final = 1.73052 2.12212e-10 Force max component initial, final = 1.61582 1.3699e-10 Final line search alpha, max atom move = 1 1.3699e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65655 | 0.65655 | 0.65655 | 0.0 | 79.29 Neigh | 0.066909 | 0.066909 | 0.066909 | 0.0 | 8.08 Comm | 0.027555 | 0.027555 | 0.027555 | 0.0 | 3.33 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.11 Other | | 0.07587 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 53984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53984 -330.25435 -330.25435 532.96573 227.93409 -84.77723 1455.7403 -330.25435 0 54000 -330.26716 -330.26716 78.802608 -172.53801 410.97594 -2.0301009 -330.26716 0 54100 -330.26838 -330.26838 -2.4885839 2.9905678 7.0112825 -17.467602 -330.26838 0 54200 -330.2684 -330.2684 0.43125727 1.2208073 -0.071758538 0.1447231 -330.2684 0 54300 -330.2684 -330.2684 0.96153395 1.0165373 0.10697836 1.7610862 -330.2684 0 54400 -330.2684 -330.2684 -0.08862385 -0.23791477 0.043433456 -0.071390241 -330.2684 0 54500 -330.2684 -330.2684 -0.22035972 -0.81342918 0.15847312 -0.0061231034 -330.2684 0 54600 -330.2684 -330.2684 -0.05843404 -0.14477947 0.052153987 -0.082676633 -330.2684 0 54700 -330.2684 -330.2684 -0.0084806105 -0.013777175 0.0064433308 -0.018107987 -330.2684 0 54800 -330.2684 -330.2684 -0.0034798385 -0.0022396424 -0.004579647 -0.0036202261 -330.2684 0 54900 -330.2684 -330.2684 2.3839074e-05 1.5087295e-05 0.00011055335 -5.4123427e-05 -330.2684 0 55000 -330.2684 -330.2684 6.5029907e-09 -1.0248151e-07 6.4630895e-08 5.7359583e-08 -330.2684 0 55010 -330.2684 -330.2684 3.6592188e-08 4.1383031e-07 -1.5851888e-07 -1.4553487e-07 -330.2684 0 Loop time of 0.831131 on 1 procs for 1026 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 = -330.254348026 -330.268400266 -330.268400266 Force two-norm initial, final = 1.89677 6.51519e-10 Force max component initial, final = 1.8031 5.12864e-10 Final line search alpha, max atom move = 1 5.12864e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69344 | 0.69344 | 0.69344 | 0.0 | 83.43 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 3.69 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 3.11 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.12 Other | | 0.07997 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55010 -330.15392 -330.15392 540.8621 151.18132 -41.30341 1512.7084 -330.15392 0 55100 -330.16854 -330.16854 -2.5249456 -3.9688641 0.39466125 -4.0006338 -330.16854 0 55200 -330.16861 -330.16861 -0.14960385 -1.1153373 -0.59478775 1.2613135 -330.16861 0 55300 -330.16861 -330.16861 0.32628931 0.016298705 0.92095119 0.041618032 -330.16861 0 55400 -330.16861 -330.16861 0.53882078 1.288207 0.68033283 -0.3520775 -330.16861 0 55500 -330.16861 -330.16861 0.21809691 0.14169682 0.19715247 0.31544143 -330.16861 0 55600 -330.16861 -330.16861 0.2106107 0.29197869 0.094858286 0.24499512 -330.16861 0 55700 -330.16861 -330.16861 0.17268857 0.21584122 0.032889013 0.26933548 -330.16861 0 55800 -330.16861 -330.16861 -0.036154157 -0.049734314 0.0068820791 -0.065610235 -330.16861 0 55900 -330.16861 -330.16861 -0.00062440559 -0.0059906354 -0.00018560582 0.0043030244 -330.16861 0 56000 -330.16861 -330.16861 9.361693e-05 4.0201777e-05 0.00010551874 0.00013513027 -330.16861 0 56100 -330.16861 -330.16861 2.1368933e-07 -9.5458901e-07 1.3597364e-06 2.3592061e-07 -330.16861 0 56170 -330.16861 -330.16861 -1.7124586e-08 -1.6840554e-08 -2.8178026e-08 -6.3551782e-09 -330.16861 0 Loop time of 0.969078 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15392303 -330.168610629 -330.168610629 Force two-norm initial, final = 1.95574 4.15559e-11 Force max component initial, final = 1.87435 3.49305e-11 Final line search alpha, max atom move = 1 3.49305e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80169 | 0.80169 | 0.80169 | 0.0 | 82.73 Neigh | 0.042103 | 0.042103 | 0.042103 | 0.0 | 4.34 Comm | 0.030402 | 0.030402 | 0.030402 | 0.0 | 3.14 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.13 Other | | 0.09343 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 56170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56170 -330.05457 -330.05457 538.13722 104.76716 -1.3233659 1510.9678 -330.05457 0 56200 -330.06796 -330.06796 51.467207 102.72976 47.221685 4.4501793 -330.06796 0 56300 -330.06871 -330.06871 -17.443403 -36.343499 0.69361635 -16.680328 -330.06871 0 56400 -330.06872 -330.06872 -0.027254689 0.099605177 -0.37842512 0.19705587 -330.06872 0 56500 -330.06872 -330.06872 -0.013073357 -0.10440164 -0.037131739 0.10231331 -330.06872 0 56600 -330.06872 -330.06872 -0.00042408605 -0.00041199441 -0.00042945157 -0.00043081217 -330.06872 0 56668 -330.06872 -330.06872 1.2996364e-05 1.7941664e-05 8.7374607e-06 1.2309967e-05 -330.06872 0 Loop time of 0.428006 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 = -330.054569216 -330.068722519 -330.068722519 Force two-norm initial, final = 1.94723 3.34045e-08 Force max component initial, final = 1.87292 2.22537e-08 Final line search alpha, max atom move = 1 2.22537e-08 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32713 | 0.32713 | 0.32713 | 0.0 | 76.43 Neigh | 0.048189 | 0.048189 | 0.048189 | 0.0 | 11.26 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.42 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.11 Other | | 0.03746 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56668 -329.96169 -329.96169 517.58778 72.58019 25.917853 1454.2653 -329.96169 0 56700 -329.97374 -329.97374 71.353606 232.41039 41.50535 -59.85492 -329.97374 0 56800 -329.97436 -329.97436 -3.5893889 8.0229521 -12.213144 -6.577975 -329.97436 0 56900 -329.97436 -329.97436 0.83846031 0.34551891 3.5706022 -1.4007401 -329.97436 0 57000 -329.97436 -329.97436 0.089874729 0.49166644 -0.19133737 -0.030704883 -329.97436 0 57100 -329.97436 -329.97436 0.0035701601 0.0044698473 0.0044370647 0.0018035684 -329.97436 0 57200 -329.97436 -329.97436 0.00015329803 0.00022864846 -2.1544822e-05 0.00025279045 -329.97436 0 57300 -329.97436 -329.97436 5.1138308e-07 -4.1544258e-06 -4.494524e-07 6.1380275e-06 -329.97436 0 57400 -329.97436 -329.97436 1.6081651e-08 3.2971903e-08 5.8956806e-09 9.3773699e-09 -329.97436 0 57456 -329.97436 -329.97436 6.2458243e-09 7.8192391e-09 5.401452e-08 -4.3096286e-08 -329.97436 0 Loop time of 0.632486 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.961689664 -329.97436295 -329.97436295 Force two-norm initial, final = 1.87121 8.81313e-11 Force max component initial, final = 1.80336 6.70071e-11 Final line search alpha, max atom move = 1 6.70071e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51817 | 0.51817 | 0.51817 | 0.0 | 81.93 Neigh | 0.033655 | 0.033655 | 0.033655 | 0.0 | 5.32 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.13 Other | | 0.0595 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 57456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57456 -329.87808 -329.87808 469.79112 31.121041 33.835784 1344.4165 -329.87808 0 57500 -329.88838 -329.88838 -23.674968 -7.465821 -44.50493 -19.054154 -329.88838 0 57600 -329.88861 -329.88861 0.91832519 2.0840659 -0.61684453 1.2877542 -329.88861 0 57700 -329.88861 -329.88861 -0.033582718 1.0706539 -2.1766158 1.0052137 -329.88861 0 57800 -329.88861 -329.88861 -0.98813283 -0.94797603 -1.5480657 -0.46835672 -329.88861 0 57900 -329.88861 -329.88861 -0.0025789395 0.02616473 -0.073338243 0.039436694 -329.88861 0 57927 -329.88861 -329.88861 -0.002748335 -0.0097871844 0.0031914601 -0.0016492807 -329.88861 0 Loop time of 0.422422 on 1 procs for 471 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 = -329.878079963 -329.888608044 -329.888608044 Force two-norm initial, final = 1.72764 2.58817e-05 Force max component initial, final = 1.66782 1.21482e-05 Final line search alpha, max atom move = 1 1.21482e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32835 | 0.32835 | 0.32835 | 0.0 | 77.73 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 9.59 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 3.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03859 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 57927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57927 -329.80413 -329.80413 405.1179 -14.851837 30.837416 1199.3681 -329.80413 0 58000 -329.81226 -329.81226 5.9128127 18.65004 -9.9793431 9.0677414 -329.81226 0 58100 -329.81234 -329.81234 -0.20488294 -0.40207999 -0.4295416 0.21697276 -329.81234 0 58200 -329.81234 -329.81234 0.00074624157 -0.018236349 -0.03718377 0.057658844 -329.81234 0 58300 -329.81234 -329.81234 -0.071355093 -0.30055072 -0.012747151 0.099232589 -329.81234 0 58400 -329.81234 -329.81234 0.0013430545 0.0025441101 -0.00022219041 0.0017072437 -329.81234 0 58500 -329.81234 -329.81234 1.0552844e-05 1.3293701e-05 7.4983582e-06 1.0866473e-05 -329.81234 0 58600 -329.81234 -329.81234 1.7491359e-07 3.8451257e-07 -1.4595545e-07 2.8618366e-07 -329.81234 0 58682 -329.81234 -329.81234 -1.2426443e-08 -1.1234972e-08 -9.3312034e-09 -1.6713154e-08 -329.81234 0 Loop time of 0.624575 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 = -329.804129845 -329.812337554 -329.812337554 Force two-norm initial, final = 1.54043 2.94421e-11 Force max component initial, final = 1.48843 2.07385e-11 Final line search alpha, max atom move = 1 2.07385e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50787 | 0.50787 | 0.50787 | 0.0 | 81.31 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 5.92 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.12 Other | | 0.05866 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 58682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58682 -329.7395 -329.7395 340.22558 -47.026418 28.797429 1038.9057 -329.7395 0 58700 -329.74515 -329.74515 -11.97362 -29.550781 -13.477258 7.1071791 -329.74515 0 58800 -329.74557 -329.74557 1.2106837 1.933078 1.1897695 0.50920357 -329.74557 0 58900 -329.74558 -329.74558 1.5772086 0.81743197 3.9043645 0.0098292072 -329.74558 0 59000 -329.74558 -329.74558 0.47467405 -0.32092459 0.71413644 1.0308103 -329.74558 0 59100 -329.74558 -329.74558 0.40661922 0.74449341 0.34318678 0.13217748 -329.74558 0 59200 -329.74558 -329.74558 0.031278161 0.039196847 0.013891292 0.040746344 -329.74558 0 59300 -329.74558 -329.74558 0.00057603535 0.0033689305 -0.0020063688 0.00036554434 -329.74558 0 59400 -329.74558 -329.74558 5.0845941e-05 5.1892174e-05 5.1600641e-05 4.9045009e-05 -329.74558 0 59482 -329.74558 -329.74558 1.1778962e-07 3.6199571e-08 -1.0965572e-07 4.2682502e-07 -329.74558 0 Loop time of 0.641875 on 1 procs for 800 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 = -329.739501665 -329.745581882 -329.745581882 Force two-norm initial, final = 1.33525 6.33838e-10 Force max component initial, final = 1.28972 5.29808e-10 Final line search alpha, max atom move = 1 5.29808e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52801 | 0.52801 | 0.52801 | 0.0 | 82.26 Neigh | 0.032497 | 0.032497 | 0.032497 | 0.0 | 5.06 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 3.16 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.14 Other | | 0.06008 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 89 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 : 59482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59482 -329.68412 -329.68412 281.61822 -59.004854 30.958691 872.90082 -329.68412 0 59500 -329.68806 -329.68806 -12.830651 -11.778309 0.025128876 -26.738774 -329.68806 0 59600 -329.68839 -329.68839 -0.43738544 -0.80605685 -0.71114041 0.20504094 -329.68839 0 59700 -329.6884 -329.6884 0.053362131 0.24582243 0.54202732 -0.62776336 -329.6884 0 59800 -329.6884 -329.6884 -0.06715756 0.23143691 -0.041147509 -0.39176208 -329.6884 0 59900 -329.6884 -329.6884 0.28742365 0.33332812 0.45246358 0.076479235 -329.6884 0 60000 -329.6884 -329.6884 -0.015018707 -0.0093215165 -0.020093703 -0.015640902 -329.6884 0 60100 -329.6884 -329.6884 -2.6229951e-05 -3.4373693e-05 5.4954027e-06 -4.9811564e-05 -329.6884 0 60200 -329.6884 -329.6884 -2.9706224e-05 -5.4502811e-05 -7.3066753e-05 3.8450892e-05 -329.6884 0 60223 -329.6884 -329.6884 2.1343026e-06 1.4927652e-06 1.14967e-05 -6.5865575e-06 -329.6884 0 Loop time of 0.604485 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 = -329.684124459 -329.688396101 -329.688396101 Force two-norm initial, final = 1.12331 1.79154e-08 Force max component initial, final = 1.08394 1.4279e-08 Final line search alpha, max atom move = 1 1.4279e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49757 | 0.49757 | 0.49757 | 0.0 | 82.31 Neigh | 0.029297 | 0.029297 | 0.029297 | 0.0 | 4.85 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 3.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.05757 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 81 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 : 60223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60223 -329.63825 -329.63825 228.52861 -53.294441 33.989312 704.89095 -329.63825 0 60300 -329.64101 -329.64101 -31.137246 3.9852702 -50.684815 -46.712193 -329.64101 0 60400 -329.64105 -329.64105 0.10815408 0.88904 -0.13267178 -0.431906 -329.64105 0 60500 -329.64105 -329.64105 -0.11057903 0.1660073 -0.44987903 -0.047865354 -329.64105 0 60600 -329.64105 -329.64105 -0.019041207 -0.060424132 0.034397304 -0.031096794 -329.64105 0 60700 -329.64105 -329.64105 -0.0020216707 0.0015440655 -0.0026915892 -0.0049174883 -329.64105 0 60800 -329.64105 -329.64105 -0.017844549 -0.017751695 -0.02242494 -0.013357012 -329.64105 0 60900 -329.64105 -329.64105 -0.00010751434 0.00016805975 -0.00046836608 -2.2236687e-05 -329.64105 0 61000 -329.64105 -329.64105 -2.3040555e-06 -2.6876693e-06 -2.7525275e-06 -1.4719697e-06 -329.64105 0 61022 -329.64105 -329.64105 -7.2511298e-08 -5.5797853e-08 -5.9831308e-08 -1.0190473e-07 -329.64105 0 Loop time of 0.668709 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 = -329.638254853 -329.641048302 -329.641048302 Force two-norm initial, final = 0.908013 1.94357e-10 Force max component initial, final = 0.875516 1.26564e-10 Final line search alpha, max atom move = 1 1.26564e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54753 | 0.54753 | 0.54753 | 0.0 | 81.88 Neigh | 0.035335 | 0.035335 | 0.035335 | 0.0 | 5.28 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 3.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.06361 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 61022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61022 -329.60238 -329.60238 179.86089 -31.45583 33.682297 537.35621 -329.60238 0 61100 -329.604 -329.604 -2.5617285 4.7671703 18.871822 -31.324177 -329.604 0 61200 -329.60402 -329.60402 -1.4714253 -3.0621095 1.5808476 -2.933014 -329.60402 0 61300 -329.60402 -329.60402 -0.25801584 -0.21368233 -0.235139 -0.32522619 -329.60402 0 61400 -329.60402 -329.60402 -0.00051967947 0.00055626006 -0.0041125803 0.0019972819 -329.60402 0 61500 -329.60402 -329.60402 -0.0001636312 -0.0007818974 0.00031373923 -2.2735429e-05 -329.60402 0 61600 -329.60402 -329.60402 -3.2789133e-06 2.7293071e-05 -5.8630363e-05 2.1500552e-05 -329.60402 0 61700 -329.60402 -329.60402 -1.3969398e-07 -9.6483611e-08 -1.8032919e-07 -1.4226913e-07 -329.60402 0 61799 -329.60402 -329.60402 -4.2865404e-08 -8.8908124e-09 -3.2386014e-08 -8.7319385e-08 -329.60402 0 Loop time of 0.626399 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 = -329.602376416 -329.604017224 -329.604017224 Force two-norm initial, final = 0.692042 1.17535e-10 Force max component initial, final = 0.66756 1.08474e-10 Final line search alpha, max atom move = 1 1.08474e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51788 | 0.51788 | 0.51788 | 0.0 | 82.68 Neigh | 0.027643 | 0.027643 | 0.027643 | 0.0 | 4.41 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 3.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06022 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 72 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 : 61799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61799 -329.57726 -329.57726 132.8525 0.04887569 27.922484 370.58614 -329.57726 0 61800 -329.57731 -329.57731 -119.19205 -173.3211 -157.10647 -27.148591 -329.57731 0 61900 -329.57805 -329.57805 1.6622049 4.2096418 -2.4436217 3.2205947 -329.57805 0 62000 -329.57805 -329.57805 -0.5078251 -0.32900858 -0.43152711 -0.76293961 -329.57805 0 62100 -329.57805 -329.57805 -0.37750478 -0.065941254 -0.31589364 -0.75067945 -329.57805 0 62200 -329.57805 -329.57805 0.043034809 0.046310079 0.043155718 0.03963863 -329.57805 0 62300 -329.57805 -329.57805 0.0021925587 -0.059380519 0.027027712 0.038930484 -329.57805 0 62400 -329.57805 -329.57805 0.0006935128 0.001780463 0.00193745 -0.0016373746 -329.57805 0 62500 -329.57805 -329.57805 0.00015787157 -0.0007325584 0.00055312921 0.00065304388 -329.57805 0 62600 -329.57805 -329.57805 1.0977229e-08 1.1118848e-07 -7.1120594e-08 -7.1361936e-09 -329.57805 0 62612 -329.57805 -329.57805 -2.9535979e-07 -2.7660541e-07 -5.8824015e-07 -2.1233795e-08 -329.57805 0 Loop time of 0.845567 on 1 procs for 813 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.577256591 -329.578053973 -329.578053973 Force two-norm initial, final = 0.477045 8.36978e-10 Force max component initial, final = 0.460455 7.30966e-10 Final line search alpha, max atom move = 1 7.30966e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67192 | 0.67192 | 0.67192 | 0.0 | 79.46 Neigh | 0.042343 | 0.042343 | 0.042343 | 0.0 | 5.01 Comm | 0.043369 | 0.043369 | 0.043369 | 0.0 | 5.13 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.08701 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 62612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62612 -329.56379 -329.56379 77.79255 17.52495 16.441596 199.4111 -329.56379 0 62700 -329.56404 -329.56404 -0.56658915 1.1595527 -0.95283138 -1.9064888 -329.56404 0 62800 -329.56404 -329.56404 1.0418748 0.018303592 1.7169086 1.390412 -329.56404 0 62900 -329.56404 -329.56404 0.042250131 0.056319904 0.052976483 0.017454008 -329.56404 0 63000 -329.56404 -329.56404 0.0010447061 -0.0046654257 0.012934098 -0.0051345537 -329.56404 0 63100 -329.56404 -329.56404 -0.020857774 -0.013545303 -0.027543675 -0.021484343 -329.56404 0 63200 -329.56404 -329.56404 -0.00077400233 -0.0043954629 0.0016300908 0.00044336512 -329.56404 0 63300 -329.56404 -329.56404 0.0011894764 0.0012851258 0.00033528522 0.0019480181 -329.56404 0 63400 -329.56404 -329.56404 -7.2833614e-08 4.6352603e-07 -7.3571187e-07 5.3684997e-08 -329.56404 0 63500 -329.56404 -329.56404 -4.6177547e-08 -3.3693567e-08 -1.4825663e-07 4.3417556e-08 -329.56404 0 63506 -329.56404 -329.56404 4.545298e-09 -4.6527366e-09 -4.0816968e-09 2.2370328e-08 -329.56404 0 Loop time of 0.956195 on 1 procs for 894 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.563792365 -329.56403744 -329.56403744 Force two-norm initial, final = 0.258127 4.66104e-11 Force max component initial, final = 0.2478 2.7799e-11 Final line search alpha, max atom move = 1 2.7799e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83135 | 0.83135 | 0.83135 | 0.0 | 86.94 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 1.78 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 3.36 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.10 Other | | 0.07458 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 40 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 : 63506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63506 -329.56252 -329.56252 8.7329673 3.8646305 0.92025531 21.414016 -329.56252 0 63600 -329.56254 -329.56254 1.4801692 1.1923537 2.2259441 1.0222097 -329.56254 0 63700 -329.56254 -329.56254 -0.64889424 -0.73824879 -0.32059362 -0.88784031 -329.56254 0 63800 -329.56254 -329.56254 -0.19622708 -0.046420122 -0.41671192 -0.1255492 -329.56254 0 63900 -329.56254 -329.56254 -0.18927878 -0.2331989 -0.13657365 -0.19806378 -329.56254 0 64000 -329.56254 -329.56254 -0.0022371186 -0.0020917579 0.0073447973 -0.011964395 -329.56254 0 64100 -329.56254 -329.56254 0.00020973744 0.00023487337 0.00011102391 0.00028331505 -329.56254 0 64191 -329.56254 -329.56254 -8.798374e-06 -1.4234152e-05 -6.4091483e-05 5.1930513e-05 -329.56254 0 Loop time of 0.685477 on 1 procs for 685 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.562520214 -329.562537557 -329.562537557 Force two-norm initial, final = 0.0322053 1.04547e-07 Force max component initial, final = 0.0266123 7.96505e-08 Final line search alpha, max atom move = 1 7.96505e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60825 | 0.60825 | 0.60825 | 0.0 | 88.73 Neigh | 0.0043459 | 0.0043459 | 0.0043459 | 0.0 | 0.63 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 2.45 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.11 Other | | 0.05525 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64191 -329.57347 -329.57347 -61.318203 -15.710886 -15.261566 -152.98216 -329.57347 0 64200 -329.57361 -329.57361 -41.647373 -53.465603 -62.236097 -9.2404178 -329.57361 0 64300 -329.57362 -329.57362 0.23623333 0.079113782 0.12397519 0.50561101 -329.57362 0 64400 -329.57363 -329.57363 -0.020908985 -0.07415184 0.011724885 -0.00029999898 -329.57363 0 64500 -329.57363 -329.57363 -0.014147527 -0.019023949 -0.012031545 -0.011387087 -329.57363 0 64600 -329.57363 -329.57363 0.0010698638 0.0010791167 0.0011001301 0.0010303444 -329.57363 0 64683 -329.57363 -329.57363 -1.120354e-07 -1.1351538e-06 1.6687506e-06 -8.6970301e-07 -329.57363 0 Loop time of 0.507637 on 1 procs for 492 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.573469666 -329.573625325 -329.573625325 Force two-norm initial, final = 0.198841 3.13959e-09 Force max component initial, final = 0.19012 2.07375e-09 Final line search alpha, max atom move = 1 2.07375e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43619 | 0.43619 | 0.43619 | 0.0 | 85.93 Neigh | 0.008419 | 0.008419 | 0.008419 | 0.0 | 1.66 Comm | 0.023548 | 0.023548 | 0.023548 | 0.0 | 4.64 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.10 Other | | 0.03888 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64683 -329.59626 -329.59626 -116.06985 -7.5800151 -28.402335 -312.22719 -329.59626 0 64700 -329.59681 -329.59681 -18.440665 13.140613 -31.596269 -36.866341 -329.59681 0 64800 -329.59687 -329.59687 -1.7400678 -2.9320905 -1.0708816 -1.2172313 -329.59687 0 64900 -329.59687 -329.59687 -0.6282153 -0.65951536 -0.17480884 -1.0503217 -329.59687 0 65000 -329.59687 -329.59687 -0.27654972 -0.22246833 -0.13423467 -0.47294617 -329.59687 0 65100 -329.59687 -329.59687 -0.011166918 -0.12714416 0.049335667 0.04430774 -329.59687 0 65200 -329.59687 -329.59687 -6.7184631e-05 0.00066653953 -0.00013053649 -0.00073755693 -329.59687 0 65300 -329.59687 -329.59687 6.9871401e-05 8.2749245e-05 6.5629577e-05 6.1235381e-05 -329.59687 0 65400 -329.59687 -329.59687 -3.219003e-05 -2.710356e-05 -2.8270892e-05 -4.1195638e-05 -329.59687 0 65500 -329.59687 -329.59687 4.4212077e-09 -7.8718362e-09 -2.2096243e-08 4.3231703e-08 -329.59687 0 65509 -329.59687 -329.59687 -6.2762525e-09 1.9207174e-09 -2.706744e-08 6.3179657e-09 -329.59687 0 Loop time of 0.86669 on 1 procs for 826 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.596258654 -329.596873173 -329.596873173 Force two-norm initial, final = 0.402742 3.60668e-11 Force max component initial, final = 0.388001 3.36332e-11 Final line search alpha, max atom move = 1 3.36332e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73163 | 0.73163 | 0.73163 | 0.0 | 84.42 Neigh | 0.028744 | 0.028744 | 0.028744 | 0.0 | 3.32 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 4.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.06783 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 65509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65509 -329.63015 -329.63015 -158.00444 20.920251 -36.090848 -458.84271 -329.63015 0 65600 -329.63148 -329.63148 -3.2700176 -2.5825096 -7.2933748 0.065831643 -329.63148 0 65700 -329.63149 -329.63149 0.38747545 -0.56750509 0.18259504 1.5473364 -329.63149 0 65800 -329.63149 -329.63149 0.52307077 0.59157637 0.59589978 0.38173617 -329.63149 0 65900 -329.63149 -329.63149 0.31386679 0.23718289 0.53878555 0.16563195 -329.63149 0 66000 -329.63149 -329.63149 0.10006405 0.18634369 0.088328076 0.025520379 -329.63149 0 66100 -329.63149 -329.63149 0.055361848 0.079830846 0.10150878 -0.015254078 -329.63149 0 66200 -329.63149 -329.63149 0.0086820653 0.016188683 0.01293982 -0.0030823072 -329.63149 0 66300 -329.63149 -329.63149 8.0194468e-05 3.3610909e-05 -0.00021232365 0.00041929614 -329.63149 0 66400 -329.63149 -329.63149 -4.622501e-05 -0.00014714262 -0.00019031958 0.00019878717 -329.63149 0 66474 -329.63149 -329.63149 6.0521826e-06 2.0260549e-05 3.8583666e-06 -5.962368e-06 -329.63149 0 Loop time of 0.97066 on 1 procs for 965 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630152338 -329.631489807 -329.631489807 Force two-norm initial, final = 0.591445 2.67324e-08 Force max component initial, final = 0.570134 2.51694e-08 Final line search alpha, max atom move = 1 2.51694e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82294 | 0.82294 | 0.82294 | 0.0 | 84.78 Neigh | 0.037015 | 0.037015 | 0.037015 | 0.0 | 3.81 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 2.55 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.10 Other | | 0.08475 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 66474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66474 -329.67446 -329.67446 -198.7846 43.560029 -37.779769 -602.13405 -329.67446 0 66500 -329.67667 -329.67667 -3.8130693 -6.6698274 3.2815842 -8.0509647 -329.67667 0 66600 -329.6768 -329.6768 13.781007 19.145829 7.1209219 15.076271 -329.6768 0 66700 -329.6768 -329.6768 0.039820731 -0.0060516582 -0.053949707 0.17946356 -329.6768 0 66800 -329.6768 -329.6768 -0.0023057623 -0.019805088 -0.00099967117 0.013887472 -329.6768 0 66900 -329.6768 -329.6768 0.00022860529 -7.1631907e-05 0.00058942167 0.00016802612 -329.6768 0 67000 -329.6768 -329.6768 7.5238902e-06 1.0176414e-05 3.8531064e-06 8.5421501e-06 -329.6768 0 67100 -329.6768 -329.6768 2.4006662e-09 -3.7843167e-09 -3.3434913e-09 1.4329807e-08 -329.6768 0 67160 -329.6768 -329.6768 1.600468e-08 -3.3970837e-08 3.3200251e-08 4.8784626e-08 -329.6768 0 Loop time of 0.728931 on 1 procs for 686 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 = -329.674464913 -329.676802118 -329.676802118 Force two-norm initial, final = 0.776157 8.60169e-11 Force max component initial, final = 0.748066 6.06112e-11 Final line search alpha, max atom move = 1 6.06112e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 81.99 Neigh | 0.038837 | 0.038837 | 0.038837 | 0.0 | 5.33 Comm | 0.01844 | 0.01844 | 0.01844 | 0.0 | 2.53 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.10 Other | | 0.07315 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 67160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67160 -329.72892 -329.72892 -243.65901 49.82463 -34.631407 -746.17025 -329.72892 0 67200 -329.73243 -329.73243 -28.070743 34.350195 -57.627686 -60.934739 -329.73243 0 67300 -329.73257 -329.73257 0.045978079 0.17001079 -0.094524971 0.062448421 -329.73257 0 67400 -329.73257 -329.73257 -0.62461233 -0.19557574 0.11855369 -1.7968149 -329.73257 0 67500 -329.73257 -329.73257 -0.21710125 -0.62445758 0.21729371 -0.24413989 -329.73257 0 67600 -329.73257 -329.73257 0.015807255 -0.067110383 -0.080605161 0.19513731 -329.73257 0 67700 -329.73257 -329.73257 -0.0051554644 -0.0047830337 -0.0043058702 -0.0063774893 -329.73257 0 67800 -329.73257 -329.73257 2.5156955e-06 5.7293918e-06 2.3737153e-05 -2.1919458e-05 -329.73257 0 67900 -329.73257 -329.73257 -2.4563472e-05 -2.5976662e-05 -2.4039229e-05 -2.3674526e-05 -329.73257 0 68000 -329.73257 -329.73257 -1.3611871e-08 -2.6866373e-08 6.3777006e-10 -1.4607011e-08 -329.73257 0 68011 -329.73257 -329.73257 4.7939595e-11 1.6982895e-09 5.0901135e-10 -2.0634821e-09 -329.73257 0 Loop time of 0.617278 on 1 procs for 851 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 = -329.72891959 -329.732568148 -329.732568148 Force two-norm initial, final = 0.960192 6.63436e-12 Force max component initial, final = 0.926834 2.56331e-12 Final line search alpha, max atom move = 1 2.56331e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51585 | 0.51585 | 0.51585 | 0.0 | 83.57 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 3.92 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 3.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.12 Other | | 0.05727 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 68011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68011 -329.79367 -329.79367 -292.77044 40.401657 -29.973159 -888.73982 -329.79367 0 68100 -329.7989 -329.7989 7.3765577 2.487607 18.01545 1.6266163 -329.7989 0 68200 -329.79895 -329.79895 2.0107019 1.7172346 1.6808258 2.6340452 -329.79895 0 68300 -329.79895 -329.79895 0.0090156007 -0.12393801 0.12595313 0.025031682 -329.79895 0 68400 -329.79895 -329.79895 0.0058209442 0.0068749669 0.0052935897 0.0052942761 -329.79895 0 68500 -329.79895 -329.79895 5.3596381e-05 5.5801362e-05 5.1833884e-05 5.3153897e-05 -329.79895 0 68600 -329.79895 -329.79895 4.414002e-09 2.523619e-08 3.0443197e-08 -4.2437381e-08 -329.79895 0 68668 -329.79895 -329.79895 1.2598492e-09 3.2809988e-08 2.1085534e-08 -5.0115974e-08 -329.79895 0 Loop time of 0.474291 on 1 procs for 657 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 = -329.793668484 -329.798948075 -329.798948075 Force two-norm initial, final = 1.14133 8.54719e-11 Force max component initial, final = 1.10366 6.22427e-11 Final line search alpha, max atom move = 1 6.22427e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38857 | 0.38857 | 0.38857 | 0.0 | 81.93 Neigh | 0.027215 | 0.027215 | 0.027215 | 0.0 | 5.74 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 3.16 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04286 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 68668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68668 -329.86917 -329.86917 -344.67377 15.295552 -28.026709 -1021.2902 -329.86917 0 68700 -329.87595 -329.87595 -40.854117 61.096732 -94.048991 -89.610093 -329.87595 0 68800 -329.87632 -329.87632 9.7640423 16.096751 22.860803 -9.665427 -329.87632 0 68900 -329.87634 -329.87634 -0.71542223 -0.47598669 -1.3968769 -0.27340305 -329.87634 0 69000 -329.87634 -329.87634 -0.85356605 -1.0966121 0.30170988 -1.7657959 -329.87634 0 69100 -329.87634 -329.87634 -0.03145248 0.52306948 -0.096570865 -0.52085605 -329.87634 0 69200 -329.87634 -329.87634 -0.00095950142 0.024820338 0.093133555 -0.1208324 -329.87634 0 69300 -329.87634 -329.87634 0.049601545 -0.0091410358 0.14990202 0.0080436496 -329.87634 0 69400 -329.87634 -329.87634 -0.00065700025 -0.014836284 0.0092032334 0.00366205 -329.87634 0 69500 -329.87634 -329.87634 0.00066286222 0.0016871033 0.0011467908 -0.00084530745 -329.87634 0 69600 -329.87634 -329.87634 4.2896045e-07 -1.2756409e-05 3.6528571e-06 1.0390433e-05 -329.87634 0 69700 -329.87634 -329.87634 5.0907093e-09 1.9238508e-07 -1.3365589e-07 -4.3457067e-08 -329.87634 0 69778 -329.87634 -329.87634 1.3300637e-08 1.5953235e-08 7.270539e-09 1.6678136e-08 -329.87634 0 Loop time of 0.766944 on 1 procs for 1110 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 = -329.86917399 -329.876337847 -329.876337847 Force two-norm initial, final = 1.31017 4.73559e-11 Force max component initial, final = 1.26791 2.07085e-11 Final line search alpha, max atom move = 1 2.07085e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63313 | 0.63313 | 0.63313 | 0.0 | 82.55 Neigh | 0.038706 | 0.038706 | 0.038706 | 0.0 | 5.05 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 3.19 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.12 Other | | 0.06957 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 111 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 : 69778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69778 -329.95579 -329.95579 -392.88147 -21.214438 -29.038949 -1128.391 -329.95579 0 69800 -329.96433 -329.96433 23.647414 -109.35554 38.29106 142.00673 -329.96433 0 69900 -329.96488 -329.96488 -2.8980126 0.20736885 -3.7309701 -5.1704366 -329.96488 0 70000 -329.96488 -329.96488 0.59727081 1.2924702 -0.23533576 0.73467798 -329.96488 0 70100 -329.96488 -329.96488 0.4877902 1.1684533 0.73953414 -0.44461686 -329.96488 0 70200 -329.96488 -329.96488 -0.099644295 -0.018972296 -0.028910831 -0.25104976 -329.96488 0 70300 -329.96488 -329.96488 0.01075382 0.0038996357 0.0087759005 0.019585923 -329.96488 0 70314 -329.96488 -329.96488 0.00054323908 0.00048214261 0.0032053513 -0.0020577767 -329.96488 0 Loop time of 0.406347 on 1 procs for 536 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 = -329.955792566 -329.964880798 -329.964880798 Force two-norm initial, final = 1.44864 9.66823e-06 Force max component initial, final = 1.40041 3.97661e-06 Final line search alpha, max atom move = 1 3.97661e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32182 | 0.32182 | 0.32182 | 0.0 | 79.20 Neigh | 0.034087 | 0.034087 | 0.034087 | 0.0 | 8.39 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.11 Other | | 0.03644 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 70314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70314 -330.05278 -330.05278 -424.97695 -55.369996 -25.105133 -1194.4557 -330.05278 0 70400 -330.06343 -330.06343 -13.392512 -29.092028 -6.891368 -4.1941409 -330.06343 0 70500 -330.06349 -330.06349 0.340347 -1.2696674 0.42023818 1.8704703 -330.06349 0 70600 -330.06349 -330.06349 0.060174535 0.76142756 -1.2612614 0.68035739 -330.06349 0 70700 -330.06349 -330.06349 -0.22461454 -0.31112034 -0.47005318 0.10732991 -330.06349 0 70800 -330.06349 -330.06349 -0.029875791 0.039398375 -0.031223041 -0.097802706 -330.06349 0 70900 -330.06349 -330.06349 -0.026136142 -0.019635354 -0.031703156 -0.027069918 -330.06349 0 71000 -330.06349 -330.06349 -0.021572266 -0.014468985 -0.027576137 -0.022671674 -330.06349 0 71100 -330.06349 -330.06349 2.8310005e-07 -1.4446255e-05 -2.1202246e-05 3.6497801e-05 -330.06349 0 71200 -330.06349 -330.06349 1.6071425e-06 6.5077284e-07 2.8568509e-06 1.3138038e-06 -330.06349 0 71283 -330.06349 -330.06349 1.851283e-09 -6.6140151e-10 1.6529415e-09 4.5623091e-09 -330.06349 0 Loop time of 0.674598 on 1 procs for 969 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 = -330.052783867 -330.06349165 -330.06349165 Force two-norm initial, final = 1.53675 1.1434e-11 Force max component initial, final = 1.48185 5.66109e-12 Final line search alpha, max atom move = 1 5.66109e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55603 | 0.55603 | 0.55603 | 0.0 | 82.42 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 5.12 Comm | 0.021113 | 0.021113 | 0.021113 | 0.0 | 3.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.0619 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 71283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71283 -330.15707 -330.15707 -430.65023 -75.697496 -5.3280288 -1210.9252 -330.15707 0 71300 -330.16795 -330.16795 -111.57172 -158.43157 -69.121788 -107.16182 -330.16795 0 71400 -330.16873 -330.16873 20.977879 1.0414817 37.449668 24.442488 -330.16873 0 71500 -330.16875 -330.16875 -0.21110994 0.31685612 -0.57420785 -0.37597809 -330.16875 0 71600 -330.16875 -330.16875 0.34233734 0.18996578 0.29576546 0.54128077 -330.16875 0 71700 -330.16875 -330.16875 0.0042206366 -0.00079693198 0.00017755863 0.013281283 -330.16875 0 71800 -330.16875 -330.16875 0.00016231862 -9.2769352e-05 0.0049595351 -0.0043798099 -330.16875 0 71900 -330.16875 -330.16875 1.9962812e-07 2.0686399e-06 1.2595189e-06 -2.7292744e-06 -330.16875 0 72000 -330.16875 -330.16875 -1.1170588e-06 -4.4301394e-07 -1.0390997e-07 -2.8042524e-06 -330.16875 0 72100 -330.16875 -330.16875 2.5877744e-08 1.8261154e-08 3.7351527e-08 2.2020551e-08 -330.16875 0 72111 -330.16875 -330.16875 -2.223731e-09 2.0304009e-10 8.992279e-09 -1.5866512e-08 -330.16875 0 Loop time of 0.601795 on 1 procs for 828 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 = -330.157070607 -330.168747997 -330.168747997 Force two-norm initial, final = 1.56153 2.32817e-11 Force max component initial, final = 1.50171 1.96811e-11 Final line search alpha, max atom move = 1 1.96811e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48254 | 0.48254 | 0.48254 | 0.0 | 80.18 Neigh | 0.043917 | 0.043917 | 0.043917 | 0.0 | 7.30 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 3.29 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.12 Other | | 0.05473 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 72111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72111 -330.26287 -330.26287 -413.05553 -93.655156 29.472159 -1174.9836 -330.26287 0 72200 -330.27455 -330.27455 -41.567652 -17.051647 -94.063253 -13.588055 -330.27455 0 72300 -330.27464 -330.27464 -1.1910147 -3.4915704 2.7734614 -2.8549352 -330.27464 0 72400 -330.27464 -330.27464 0.55502871 1.0496815 -0.063666006 0.67907059 -330.27464 0 72500 -330.27464 -330.27464 -0.011788588 0.76712538 1.1527502 -1.9552414 -330.27464 0 72600 -330.27464 -330.27464 0.040340023 0.019003589 0.0063194371 0.095697043 -330.27464 0 72700 -330.27464 -330.27464 -0.062704206 0.060369731 -0.087684172 -0.16079818 -330.27464 0 72800 -330.27464 -330.27464 -0.031237787 -0.1250856 -0.12199655 0.15336879 -330.27464 0 72900 -330.27464 -330.27464 0.089775009 0.10261071 0.062529982 0.10418433 -330.27464 0 72923 -330.27464 -330.27464 -0.00081172951 0.0081907929 -0.0019244036 -0.0087015778 -330.27464 0 Loop time of 0.608763 on 1 procs for 812 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262865603 -330.274640262 -330.274640262 Force two-norm initial, final = 1.51973 1.60992e-05 Force max component initial, final = 1.45659 1.07901e-05 Final line search alpha, max atom move = 1 1.07901e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49196 | 0.49196 | 0.49196 | 0.0 | 80.81 Neigh | 0.038496 | 0.038496 | 0.038496 | 0.0 | 6.32 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.12 Other | | 0.05763 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 72923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72923 -330.3626 -330.3626 -378.42838 -126.72369 69.592464 -1078.1539 -330.3626 0 73000 -330.37328 -330.37328 -8.8364342 -19.200154 3.298659 -10.607807 -330.37328 0 73100 -330.37338 -330.37338 4.7623344 5.5845046 1.4079852 7.2945134 -330.37338 0 73200 -330.37339 -330.37339 -0.020013957 1.0343778 -0.3976913 -0.69672835 -330.37339 0 73300 -330.37339 -330.37339 -0.0032797717 -0.03104914 -0.013999342 0.035209167 -330.37339 0 73400 -330.37339 -330.37339 0.0037593763 0.007027111 0.0018816432 0.0023693747 -330.37339 0 73500 -330.37339 -330.37339 0.0022129145 0.00010251909 0.0026439177 0.0038923067 -330.37339 0 73502 -330.37339 -330.37339 4.3247557e-05 9.6608193e-05 -9.2307541e-05 0.00012544202 -330.37339 0 Loop time of 0.453472 on 1 procs for 579 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 = -330.36260061 -330.373385582 -330.373385582 Force two-norm initial, final = 1.40359 6.29558e-07 Force max component initial, final = 1.3361 1.55503e-07 Final line search alpha, max atom move = 1 1.55503e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35972 | 0.35972 | 0.35972 | 0.0 | 79.32 Neigh | 0.03886 | 0.03886 | 0.03886 | 0.0 | 8.57 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 3.37 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.03901 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 73502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73502 -330.44803 -330.44803 -319.07403 -168.96162 110.13597 -898.39644 -330.44803 0 73600 -330.45641 -330.45641 24.529823 44.027495 25.166551 4.3954239 -330.45641 0 73700 -330.45645 -330.45645 -0.50811825 1.3275052 -1.0151156 -1.8367443 -330.45645 0 73800 -330.45645 -330.45645 0.10649605 0.2646678 -0.99839588 1.0532162 -330.45645 0 73900 -330.45645 -330.45645 -0.17979713 -0.12918155 0.066485918 -0.47669577 -330.45645 0 74000 -330.45645 -330.45645 -0.12880846 -0.22852656 -0.12723455 -0.030664265 -330.45645 0 74100 -330.45645 -330.45645 -0.21068607 -0.34587853 -0.0087147643 -0.27746492 -330.45645 0 74200 -330.45645 -330.45645 -0.12813819 -0.10843747 -0.13982647 -0.13615064 -330.45645 0 74300 -330.45645 -330.45645 -0.015755183 -0.020484182 0.00061176426 -0.027393132 -330.45645 0 74319 -330.45645 -330.45645 0.001892956 0.0026383255 0.0028319314 0.00020861101 -330.45645 0 Loop time of 0.61371 on 1 procs for 817 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 = -330.448029669 -330.456446819 -330.456446819 Force two-norm initial, final = 1.18848 9.4434e-06 Force max component initial, final = 1.113 3.5067e-06 Final line search alpha, max atom move = 1 3.5067e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50313 | 0.50313 | 0.50313 | 0.0 | 81.98 Neigh | 0.031637 | 0.031637 | 0.031637 | 0.0 | 5.16 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 3.21 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05835 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 74319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74319 -330.51142 -330.51142 -218.12309 -192.70937 150.38972 -612.04963 -330.51142 0 74400 -330.51602 -330.51602 -30.087471 -36.738124 -10.447891 -43.076399 -330.51602 0 74500 -330.51606 -330.51606 1.7989598 2.6928009 -1.7457309 4.4498094 -330.51606 0 74600 -330.51606 -330.51606 -1.1628405 0.25101539 -0.99256857 -2.7469682 -330.51606 0 74700 -330.51606 -330.51606 0.40347238 0.70781587 0.26682736 0.23577391 -330.51606 0 74800 -330.51606 -330.51606 0.52561583 0.64338544 0.24121717 0.6922449 -330.51606 0 74900 -330.51606 -330.51606 0.066103653 0.035481961 0.12847609 0.034352912 -330.51606 0 75000 -330.51606 -330.51606 0.03589269 0.035912193 0.053828653 0.017937223 -330.51606 0 75100 -330.51606 -330.51606 -0.00084420434 -0.0012686996 -0.00078396958 -0.00047994379 -330.51606 0 75200 -330.51606 -330.51606 2.0252253e-06 -1.0830419e-05 8.0263688e-06 8.879726e-06 -330.51606 0 75300 -330.51606 -330.51606 1.6565204e-06 9.7256312e-07 2.1381881e-06 1.85881e-06 -330.51606 0 75390 -330.51606 -330.51606 -4.0247613e-09 1.0682537e-09 -1.5645422e-09 -1.1577995e-08 -330.51606 0 Loop time of 0.832952 on 1 procs for 1071 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511422613 -330.516061046 -330.516061046 Force two-norm initial, final = 0.849357 1.7949e-11 Force max component initial, final = 0.758049 1.43434e-11 Final line search alpha, max atom move = 1 1.43434e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68573 | 0.68573 | 0.68573 | 0.0 | 82.33 Neigh | 0.044358 | 0.044358 | 0.044358 | 0.0 | 5.33 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 3.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.12 Other | | 0.07569 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 75390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75390 -330.54787 -330.54787 -91.98654 -188.44535 186.96299 -274.47726 -330.54787 0 75400 -330.5488 -330.5488 -12.787475 46.485915 -36.152619 -48.695722 -330.5488 0 75500 -330.54901 -330.54901 -0.75944904 0.34605539 -1.9948702 -0.62953232 -330.54901 0 75600 -330.54902 -330.54902 -0.26671291 1.7090384 -0.91146462 -1.5977125 -330.54902 0 75700 -330.54902 -330.54902 0.060670227 -0.48613143 0.42608957 0.24205254 -330.54902 0 75800 -330.54902 -330.54902 -0.092481104 0.13658793 -0.40319266 -0.010838582 -330.54902 0 75900 -330.54902 -330.54902 -0.015855014 -0.015612432 -0.011913606 -0.020039006 -330.54902 0 76000 -330.54902 -330.54902 -4.4115074e-05 3.9435825e-06 -9.2324873e-05 -4.3963932e-05 -330.54902 0 76100 -330.54902 -330.54902 9.5456364e-09 3.1905775e-09 2.5793449e-08 -3.4711771e-10 -330.54902 0 76128 -330.54902 -330.54902 -2.0519144e-08 1.18945e-08 -1.8755803e-08 -5.4696128e-08 -330.54902 0 Loop time of 0.508269 on 1 procs for 738 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 = -330.547868161 -330.549016992 -330.549016992 Force two-norm initial, final = 0.485978 8.16295e-11 Force max component initial, final = 0.339883 6.77388e-11 Final line search alpha, max atom move = 1 6.77388e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42668 | 0.42668 | 0.42668 | 0.0 | 83.95 Neigh | 0.017109 | 0.017109 | 0.017109 | 0.0 | 3.37 Comm | 0.015914 | 0.015914 | 0.015914 | 0.0 | 3.13 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.04783 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 76128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76128 -330.55787 -330.55787 -16.619547 -204.36496 211.17667 -56.670355 -330.55787 0 76200 -330.558 -330.558 -1.3868749 1.8363058 -3.7476 -2.2493306 -330.558 0 76300 -330.55801 -330.55801 -0.027453389 0.072301397 -0.062064 -0.092597565 -330.55801 0 76400 -330.55801 -330.55801 -0.022634807 -0.082122305 0.085305681 -0.071087796 -330.55801 0 76500 -330.55801 -330.55801 0.55032408 0.70956604 0.50176368 0.43964252 -330.55801 0 76545 -330.55801 -330.55801 0.0073098357 0.0037674167 0.016608333 0.0015537575 -330.55801 0 Loop time of 0.332778 on 1 procs for 417 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 = -330.557866422 -330.558005044 -330.558005044 Force two-norm initial, final = 0.37163 2.65606e-05 Force max component initial, final = 0.261474 2.05575e-05 Final line search alpha, max atom move = 1 2.05575e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28207 | 0.28207 | 0.28207 | 0.0 | 84.76 Neigh | 0.0078948 | 0.0078948 | 0.0078948 | 0.0 | 2.37 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 3.04 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.12 Other | | 0.0322 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 76545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76545 -330.54765 -330.54765 19.766917 3.9123607 -11.345932 66.734323 -330.54765 0 76600 -330.54771 -330.54771 -0.29160283 -0.27588574 -0.31878015 -0.28014261 -330.54771 0 76700 -330.54771 -330.54771 0.030303545 0.052473495 0.065293743 -0.026856602 -330.54771 0 76800 -330.54771 -330.54771 -0.0071190883 0.0020399926 -0.0044670543 -0.018930203 -330.54771 0 76900 -330.54771 -330.54771 0.0015360289 0.0014121248 0.0015689648 0.0016269971 -330.54771 0 77000 -330.54771 -330.54771 1.6639314e-06 1.1094963e-05 -2.6047117e-06 -3.4984574e-06 -330.54771 0 77100 -330.54771 -330.54771 6.8961701e-09 6.3278207e-09 -1.0473917e-08 2.4834607e-08 -330.54771 0 77155 -330.54771 -330.54771 -6.5125334e-10 2.6515275e-09 -4.3523937e-09 -2.5289376e-10 -330.54771 0 Loop time of 0.450921 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.547650565 -330.547710895 -330.547710895 Force two-norm initial, final = 0.0882781 7.10926e-12 Force max component initial, final = 0.0826276 5.38921e-12 Final line search alpha, max atom move = 1 5.38921e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38387 | 0.38387 | 0.38387 | 0.0 | 85.13 Neigh | 0.007519 | 0.007519 | 0.007519 | 0.0 | 1.67 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 3.07 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.13 Other | | 0.04498 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 77155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77155 -330.53441 -330.53441 38.87746 -222.58981 224.54373 114.67846 -330.53441 0 77200 -330.53466 -330.53466 -0.49585331 -1.3645507 -1.0366194 0.91361013 -330.53466 0 77300 -330.53467 -330.53467 -0.27541422 -0.42205573 -0.031627282 -0.37255965 -330.53467 0 77400 -330.53467 -330.53467 -0.005154209 0.0023283586 0.10283759 -0.12062857 -330.53467 0 77500 -330.53467 -330.53467 -0.0047586333 0.13106554 -0.072406349 -0.072935088 -330.53467 0 77600 -330.53467 -330.53467 0.084550552 0.014075342 0.095761225 0.14381509 -330.53467 0 77657 -330.53467 -330.53467 -0.055992036 -0.085263092 -0.018615242 -0.064097774 -330.53467 0 Loop time of 0.445775 on 1 procs for 502 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 = -330.534412282 -330.534669636 -330.534669636 Force two-norm initial, final = 0.419242 0.000144534 Force max component initial, final = 0.278026 0.000105609 Final line search alpha, max atom move = 1 0.000105609 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38731 | 0.38731 | 0.38731 | 0.0 | 86.88 Neigh | 0.0070379 | 0.0070379 | 0.0070379 | 0.0 | 1.58 Comm | 0.011956 | 0.011956 | 0.011956 | 0.0 | 2.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.03889 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 21 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 : 77657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77657 -330.50635 -330.50635 92.789533 -225.86913 238.79969 265.43804 -330.50635 0 77700 -330.50715 -330.50715 -1.1906076 -0.13084219 -2.5039082 -0.93707243 -330.50715 0 77800 -330.50718 -330.50718 0.12094921 0.34197647 0.31449533 -0.29362418 -330.50718 0 77900 -330.50718 -330.50718 0.028901036 -0.63553503 0.27774974 0.4444884 -330.50718 0 78000 -330.50718 -330.50718 0.0027227018 0.0036729834 -9.9331887e-05 0.0045944539 -330.50718 0 78100 -330.50718 -330.50718 -5.1553005e-07 -5.658028e-07 -6.0240847e-07 -3.7837888e-07 -330.50718 0 78193 -330.50718 -330.50718 6.2146412e-10 -1.5781022e-09 6.9619565e-09 -3.5194619e-09 -330.50718 0 Loop time of 0.405873 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 = -330.506351053 -330.507179427 -330.507179427 Force two-norm initial, final = 0.533546 1.10534e-11 Force max component initial, final = 0.328671 8.61898e-12 Final line search alpha, max atom move = 1 8.61898e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33131 | 0.33131 | 0.33131 | 0.0 | 81.63 Neigh | 0.022933 | 0.022933 | 0.022933 | 0.0 | 5.65 Comm | 0.013128 | 0.013128 | 0.013128 | 0.0 | 3.23 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.13 Other | | 0.03791 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 78193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78193 -330.46985 -330.46985 122.72595 -214.1442 231.70784 350.6142 -330.46985 0 78200 -330.47083 -330.47083 -56.427855 -67.150631 -48.772492 -53.360442 -330.47083 0 78300 -330.47111 -330.47111 0.49229842 -9.2888711 7.0485439 3.7172225 -330.47111 0 78400 -330.47111 -330.47111 0.12777308 0.015426638 0.014141921 0.35375068 -330.47111 0 78500 -330.47111 -330.47111 0.12743166 0.14812966 0.16470923 0.069456089 -330.47111 0 78600 -330.47111 -330.47111 -0.045923025 -0.038257737 -0.27553748 0.17602614 -330.47111 0 78700 -330.47111 -330.47111 0.0033074592 0.0034428793 0.0029803921 0.0034991061 -330.47111 0 78800 -330.47111 -330.47111 5.5304453e-05 0.00078170448 -0.00019658064 -0.00041921048 -330.47111 0 78900 -330.47111 -330.47111 5.9700658e-08 -2.8349564e-07 4.41674e-07 2.0923609e-08 -330.47111 0 78982 -330.47111 -330.47111 1.2591603e-09 8.2455542e-10 5.388973e-09 -2.4360474e-09 -330.47111 0 Loop time of 0.557713 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.469851913 -330.471114098 -330.471114098 Force two-norm initial, final = 0.599836 1.13118e-11 Force max component initial, final = 0.434168 6.67251e-12 Final line search alpha, max atom move = 1 6.67251e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46698 | 0.46698 | 0.46698 | 0.0 | 83.73 Neigh | 0.02058 | 0.02058 | 0.02058 | 0.0 | 3.69 Comm | 0.017255 | 0.017255 | 0.017255 | 0.0 | 3.09 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.0521 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 78982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78982 -330.43085 -330.43085 127.49104 -183.77199 204.0515 362.1936 -330.43085 0 79000 -330.43202 -330.43202 12.958298 2.954496 20.957846 14.962551 -330.43202 0 79100 -330.43212 -330.43212 1.7432682 0.36557575 1.693294 3.170935 -330.43212 0 79200 -330.43212 -330.43212 -0.41188689 -0.24199104 -0.67991378 -0.31375586 -330.43212 0 79300 -330.43212 -330.43212 -0.39399084 -0.64064791 -0.24196953 -0.29935508 -330.43212 0 79400 -330.43212 -330.43212 -0.0018696332 0.029048403 -0.082043436 0.047386133 -330.43212 0 79500 -330.43212 -330.43212 -0.0031201597 -0.02367692 0.094327826 -0.080011385 -330.43212 0 79600 -330.43212 -330.43212 0.00030883702 0.0017684501 0.0091323147 -0.0099742538 -330.43212 0 79700 -330.43212 -330.43212 -0.0071548599 -0.030114009 -0.0046630341 0.013312463 -330.43212 0 79800 -330.43212 -330.43212 8.6892191e-08 4.5801658e-06 3.6281389e-06 -7.9476281e-06 -330.43212 0 79900 -330.43212 -330.43212 -3.1374207e-07 -4.4384982e-07 -2.0548661e-07 -2.9188977e-07 -330.43212 0 80000 -330.43212 -330.43212 1.6612319e-08 1.731537e-08 2.066255e-08 1.1859038e-08 -330.43212 0 80010 -330.43212 -330.43212 4.4778456e-10 -1.7030607e-10 -1.0472692e-09 2.5609289e-09 -330.43212 0 Loop time of 0.79935 on 1 procs for 1028 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 = -330.430848537 -330.432124703 -330.432124703 Force two-norm initial, final = 0.580224 4.03278e-12 Force max component initial, final = 0.448546 3.17111e-12 Final line search alpha, max atom move = 1 3.17111e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67891 | 0.67891 | 0.67891 | 0.0 | 84.93 Neigh | 0.02004 | 0.02004 | 0.02004 | 0.0 | 2.51 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 2.97 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.15 Other | | 0.07527 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 80010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80010 -330.3941 -330.3941 121.22906 -127.14819 165.84928 324.98608 -330.3941 0 80100 -330.39511 -330.39511 -2.4723259 -4.2750414 -7.2619464 4.1200101 -330.39511 0 80200 -330.39511 -330.39511 -1.044806 -1.5700487 -0.32696607 -1.2374033 -330.39511 0 80300 -330.39511 -330.39511 -0.17988697 0.02005621 -0.40138242 -0.1583347 -330.39511 0 80400 -330.39511 -330.39511 -0.00063587711 0.10729562 -0.075600971 -0.03360228 -330.39511 0 80500 -330.39511 -330.39511 -0.00022266175 -0.0058553891 0.0080412125 -0.0028538087 -330.39511 0 80600 -330.39511 -330.39511 -1.3164655e-05 0.00019093463 -9.0988232e-06 -0.00022132977 -330.39511 0 80700 -330.39511 -330.39511 -2.1279762e-07 -8.8377393e-07 4.7921639e-06 -4.5467828e-06 -330.39511 0 80800 -330.39511 -330.39511 -1.8075442e-09 3.42112e-09 -8.1577542e-10 -8.0279772e-09 -330.39511 0 80805 -330.39511 -330.39511 6.8170765e-09 1.6195926e-08 1.026763e-08 -6.0123263e-09 -330.39511 0 Loop time of 0.557314 on 1 procs for 795 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 = -330.394096222 -330.395106004 -330.395106004 Force two-norm initial, final = 0.495127 3.72683e-11 Force max component initial, final = 0.402504 2.00644e-11 Final line search alpha, max atom move = 1 2.00644e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 84.49 Neigh | 0.016578 | 0.016578 | 0.016578 | 0.0 | 2.97 Comm | 0.016914 | 0.016914 | 0.016914 | 0.0 | 3.03 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.13 Other | | 0.05209 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 80805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80805 -330.36356 -330.36356 110.14059 -48.892166 122.73746 256.57648 -330.36356 0 80900 -330.36419 -330.36419 -19.925646 7.6597275 -21.609344 -45.827321 -330.36419 0 81000 -330.3642 -330.3642 -0.17061372 -1.3903268 0.59144738 0.28703822 -330.3642 0 81100 -330.3642 -330.3642 0.013784074 -0.036619607 0.05576899 0.02220284 -330.3642 0 81200 -330.3642 -330.3642 0.00021548559 0.0014734153 -0.0012068055 0.00037984693 -330.3642 0 81223 -330.3642 -330.3642 -0.00439329 -0.0029220986 -0.0057175855 -0.0045401859 -330.3642 0 Loop time of 0.317833 on 1 procs for 418 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 = -330.363562276 -330.364203314 -330.364203314 Force two-norm initial, final = 0.371839 1.005e-05 Force max component initial, final = 0.317805 7.08236e-06 Final line search alpha, max atom move = 1 7.08236e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26139 | 0.26139 | 0.26139 | 0.0 | 82.24 Neigh | 0.015816 | 0.015816 | 0.015816 | 0.0 | 4.98 Comm | 0.010151 | 0.010151 | 0.010151 | 0.0 | 3.19 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.13 Other | | 0.02999 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 81223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81223 -330.34231 -330.34231 82.98079 11.801676 74.945641 162.19505 -330.34231 0 81300 -330.34259 -330.34259 -4.0604508 -8.6972095 1.8811711 -5.3653141 -330.34259 0 81400 -330.34259 -330.34259 -0.55860284 -0.64759716 -0.85534074 -0.17287062 -330.34259 0 81500 -330.34259 -330.34259 -0.14476084 -0.20528234 -0.15489248 -0.074107706 -330.34259 0 81600 -330.34259 -330.34259 -0.0024164488 0.00060617042 -0.00059269834 -0.0072628185 -330.34259 0 81667 -330.34259 -330.34259 0.029302669 0.019403683 0.047753678 0.020750645 -330.34259 0 Loop time of 0.406829 on 1 procs for 444 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342308329 -330.342591663 -330.342591663 Force two-norm initial, final = 0.232235 6.92378e-05 Force max component initial, final = 0.200918 5.91586e-05 Final line search alpha, max atom move = 1 5.91586e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33627 | 0.33627 | 0.33627 | 0.0 | 82.66 Neigh | 0.014248 | 0.014248 | 0.014248 | 0.0 | 3.50 Comm | 0.011172 | 0.011172 | 0.011172 | 0.0 | 2.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.12 Other | | 0.0446 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 81667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81667 -330.33197 -330.33197 26.687033 14.103466 21.690702 44.266931 -330.33197 0 81700 -330.33201 -330.33201 2.4624479 7.4880227 -0.012443403 -0.088235758 -330.33201 0 81800 -330.33201 -330.33201 -0.17574755 -0.1035168 -0.076204059 -0.34752179 -330.33201 0 81900 -330.33201 -330.33201 -0.20404236 -0.15494247 -0.19284175 -0.26434286 -330.33201 0 82000 -330.33201 -330.33201 -0.21476193 -0.25401576 0.11900114 -0.50927115 -330.33201 0 82100 -330.33201 -330.33201 -0.060025924 -0.0004508566 -0.09593958 -0.083687335 -330.33201 0 82200 -330.33201 -330.33201 -0.0020166212 0.010447268 -0.0049814715 -0.01151566 -330.33201 0 82300 -330.33201 -330.33201 -0.00349901 -0.0031639017 -0.0036501775 -0.0036829507 -330.33201 0 82400 -330.33201 -330.33201 -0.002131437 -0.0019451239 -0.002056529 -0.0023926581 -330.33201 0 82421 -330.33201 -330.33201 4.7749024e-05 6.7060586e-05 8.0450586e-05 -4.2641001e-06 -330.33201 0 Loop time of 0.680089 on 1 procs for 754 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 = -330.331966765 -330.3320121 -330.3320121 Force two-norm initial, final = 0.0695946 8.40331e-07 Force max component initial, final = 0.0548391 1.74948e-07 Final line search alpha, max atom move = 1 1.74948e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59653 | 0.59653 | 0.59653 | 0.0 | 87.71 Neigh | 0.0075502 | 0.0075502 | 0.0075502 | 0.0 | 1.11 Comm | 0.017469 | 0.017469 | 0.017469 | 0.0 | 2.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.11 Other | | 0.05758 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 18 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 : 82421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82421 -330.33293 -330.33293 -46.689039 -22.519004 -33.94077 -83.607341 -330.33293 0 82500 -330.33298 -330.33298 -1.6870965 0.035748632 -1.1056375 -3.9914006 -330.33298 0 82600 -330.33298 -330.33298 1.015402 0.75631638 0.26471922 2.0251703 -330.33298 0 82700 -330.33298 -330.33298 0.090342727 -0.11535125 0.13904797 0.24733145 -330.33298 0 82800 -330.33298 -330.33298 -0.15450094 -0.16522357 -0.084032969 -0.21424629 -330.33298 0 82900 -330.33298 -330.33298 0.00028415018 0.00031637533 0.00026358326 0.00027249194 -330.33298 0 83000 -330.33298 -330.33298 -1.2000164e-05 -1.3497351e-05 -8.1750935e-06 -1.4328046e-05 -330.33298 0 83090 -330.33298 -330.33298 4.2855535e-07 2.43138e-07 1.4096319e-06 -3.6710384e-07 -330.33298 0 Loop time of 0.567015 on 1 procs for 669 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 = -330.332930776 -330.332981252 -330.332981252 Force two-norm initial, final = 0.117837 1.85364e-09 Force max component initial, final = 0.103577 1.74624e-09 Final line search alpha, max atom move = 1 1.74624e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49618 | 0.49618 | 0.49618 | 0.0 | 87.51 Neigh | 0.0079792 | 0.0079792 | 0.0079792 | 0.0 | 1.41 Comm | 0.014916 | 0.014916 | 0.014916 | 0.0 | 2.63 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.12 Other | | 0.04715 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 83090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83090 -330.34501 -330.34501 -107.82506 -35.504758 -86.222274 -201.74816 -330.34501 0 83100 -330.34524 -330.34524 1.6977634 -26.891513 52.156845 -20.172042 -330.34524 0 83200 -330.34532 -330.34532 -1.1177275 0.77011968 -3.1408236 -0.98247859 -330.34532 0 83300 -330.34532 -330.34532 0.4293278 0.58311038 0.12620716 0.57866585 -330.34532 0 83400 -330.34532 -330.34532 0.30394233 -0.22970828 0.70820558 0.43332969 -330.34532 0 83500 -330.34532 -330.34532 -0.0025048707 0.14323076 0.19766731 -0.34841268 -330.34532 0 83586 -330.34532 -330.34532 0.0018062299 -0.00090527602 -0.0067597704 0.013083736 -330.34532 0 Loop time of 0.592047 on 1 procs for 496 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345006866 -330.345317053 -330.345317053 Force two-norm initial, final = 0.282761 1.83705e-05 Force max component initial, final = 0.249926 1.62082e-05 Final line search alpha, max atom move = 1 1.62082e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4765 | 0.4765 | 0.4765 | 0.0 | 80.48 Neigh | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.14 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 2.13 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.08376 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 83586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83586 -330.36712 -330.36712 -140.77662 8.4939722 -132.03558 -298.78824 -330.36712 0 83600 -330.36771 -330.36771 3.1031855 -16.917616 32.994793 -6.7676212 -330.36771 0 83700 -330.36782 -330.36782 2.4399623 2.6133667 -0.86242191 5.5689421 -330.36782 0 83800 -330.36783 -330.36783 0.80711373 0.81478116 0.7808059 0.82575411 -330.36783 0 83900 -330.36783 -330.36783 -0.1905326 0.19326976 -0.61336961 -0.15149795 -330.36783 0 84000 -330.36783 -330.36783 0.2298705 0.318746 0.11947383 0.25139167 -330.36783 0 84100 -330.36783 -330.36783 0.00030812082 0.00025270746 0.00043139245 0.00024026256 -330.36783 0 84170 -330.36783 -330.36783 2.9584846e-05 3.7951219e-05 1.9786114e-05 3.1017204e-05 -330.36783 0 Loop time of 0.810036 on 1 procs for 584 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367116419 -330.367831157 -330.367831157 Force two-norm initial, final = 0.416381 6.61895e-08 Force max component initial, final = 0.370105 4.70012e-08 Final line search alpha, max atom move = 1 4.70012e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 84.40 Neigh | 0.036214 | 0.036214 | 0.036214 | 0.0 | 4.47 Comm | 0.046557 | 0.046557 | 0.046557 | 0.0 | 5.75 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.04292 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 84170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84170 -330.39687 -330.39687 -156.20364 79.707979 -172.65701 -375.6619 -330.39687 0 84200 -330.39792 -330.39792 -17.26069 -17.191052 -39.491069 4.9000516 -330.39792 0 84300 -330.39803 -330.39803 3.7001759 5.4605932 4.2991487 1.3407858 -330.39803 0 84400 -330.39804 -330.39804 2.3448462 4.4232422 1.4942401 1.1170561 -330.39804 0 84500 -330.39804 -330.39804 0.15716454 0.11328268 -0.079716072 0.437927 -330.39804 0 84600 -330.39804 -330.39804 0.00071156456 -0.015556012 -0.0098483646 0.027539071 -330.39804 0 84700 -330.39804 -330.39804 7.2400338e-06 -7.1086494e-05 -0.00012750001 0.00022030661 -330.39804 0 84800 -330.39804 -330.39804 1.3073079e-06 5.414647e-07 2.2695914e-06 1.1108677e-06 -330.39804 0 84900 -330.39804 -330.39804 -3.3970316e-09 -2.6268009e-09 -2.0834537e-09 -5.4808401e-09 -330.39804 0 84972 -330.39804 -330.39804 -6.5376309e-09 -7.1757112e-09 -7.4037145e-09 -5.0334668e-09 -330.39804 0 Loop time of 1.24243 on 1 procs for 802 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 = -330.396874095 -330.398044577 -330.398044577 Force two-norm initial, final = 0.535664 1.42405e-11 Force max component initial, final = 0.465271 9.16909e-12 Final line search alpha, max atom move = 1 9.16909e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 85.87 Neigh | 0.043801 | 0.043801 | 0.043801 | 0.0 | 3.53 Comm | 0.043936 | 0.043936 | 0.043936 | 0.0 | 3.54 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.08695 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 84972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84972 -330.43101 -330.43101 -168.30852 135.5027 -209.77552 -430.65274 -330.43101 0 85000 -330.43245 -330.43245 7.7586958 5.4242074 0.38913707 17.462743 -330.43245 0 85100 -330.4326 -330.4326 -1.1513139 -2.8898231 1.6850362 -2.2491549 -330.4326 0 85200 -330.4326 -330.4326 -0.59827127 -1.1032608 -1.4914264 0.79987344 -330.4326 0 85300 -330.4326 -330.4326 -0.16350616 -0.27115041 -0.12868619 -0.090681892 -330.4326 0 85400 -330.4326 -330.4326 0.037829319 0.026079663 0.047317543 0.040090752 -330.4326 0 85500 -330.4326 -330.4326 8.5688181e-05 0.00072941717 -0.00096917349 0.00049682086 -330.4326 0 85598 -330.4326 -330.4326 0.0040360344 0.0047940349 0.0043996158 0.0029144526 -330.4326 0 Loop time of 1.00109 on 1 procs for 626 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431012278 -330.432601982 -330.432601982 Force two-norm initial, final = 0.631824 8.84679e-06 Force max component initial, final = 0.533307 5.93446e-06 Final line search alpha, max atom move = 1 5.93446e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82582 | 0.82582 | 0.82582 | 0.0 | 82.49 Neigh | 0.046834 | 0.046834 | 0.046834 | 0.0 | 4.68 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 3.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.08842 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 85598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85598 -330.46559 -330.46559 -171.49957 169.87163 -240.55698 -443.81336 -330.46559 0 85600 -330.46577 -330.46577 -37.794495 -53.355383 -65.814691 5.7865888 -330.46577 0 85700 -330.46734 -330.46734 3.2681343 -18.720304 11.61684 16.907867 -330.46734 0 85800 -330.46735 -330.46735 0.0024136405 0.49572024 0.20662944 -0.69510876 -330.46735 0 85900 -330.46735 -330.46735 -0.34581141 -0.32719058 -0.36453293 -0.34571072 -330.46735 0 86000 -330.46735 -330.46735 -0.0016186246 -0.0016285286 -0.0021417145 -0.0010856306 -330.46735 0 86023 -330.46735 -330.46735 0.00048895596 0.00061446001 0.00033197732 0.00052043056 -330.46735 0 Loop time of 0.760723 on 1 procs for 425 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.465586352 -330.467353196 -330.467353196 Force two-norm initial, final = 0.67434 1.09035e-06 Force max component initial, final = 0.549524 7.60459e-07 Final line search alpha, max atom move = 1 7.60459e-07 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 76.97 Neigh | 0.052367 | 0.052367 | 0.052367 | 0.0 | 6.88 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 3.75 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.09365 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 86023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86023 -330.49534 -330.49534 -147.91397 195.75529 -258.11716 -381.38002 -330.49534 0 86100 -330.49673 -330.49673 -9.2509256 -7.5212271 6.7312937 -26.962844 -330.49673 0 86200 -330.49676 -330.49676 -0.032124177 -1.1374066 0.4836194 0.55741466 -330.49676 0 86300 -330.49677 -330.49677 -0.74893548 -0.53255364 -0.5305165 -1.1837363 -330.49677 0 86400 -330.49677 -330.49677 -0.0090855514 -0.069143502 0.028416553 0.013470295 -330.49677 0 86500 -330.49677 -330.49677 -3.3438289e-05 -0.0002197576 -0.00011527802 0.00023472075 -330.49677 0 86559 -330.49677 -330.49677 1.3402872e-07 -3.6482618e-07 -1.4049318e-06 2.1718442e-06 -330.49677 0 Loop time of 0.614535 on 1 procs for 536 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.495338699 -330.496765157 -330.496765157 Force two-norm initial, final = 0.631193 3.45792e-09 Force max component initial, final = 0.472146 2.68914e-09 Final line search alpha, max atom move = 1 2.68914e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49355 | 0.49355 | 0.49355 | 0.0 | 80.31 Neigh | 0.031088 | 0.031088 | 0.031088 | 0.0 | 5.06 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 4.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.10 Other | | 0.06346 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 86559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86559 -330.51326 -330.51326 -85.282944 220.01238 -255.71776 -220.14346 -330.51326 0 86600 -330.51382 -330.51382 -29.942464 -31.829499 -24.261955 -33.735939 -330.51382 0 86700 -330.51387 -330.51387 0.64547323 -0.39190708 0.62171226 1.7066145 -330.51387 0 86800 -330.51388 -330.51388 0.58565778 0.93866383 -0.33996592 1.1582754 -330.51388 0 86900 -330.51388 -330.51388 0.13236705 -0.056047434 0.20899156 0.24415701 -330.51388 0 87000 -330.51388 -330.51388 -0.017749492 -0.022466273 -0.053957582 0.02317538 -330.51388 0 87100 -330.51388 -330.51388 -0.037176789 -0.028122768 -0.03126734 -0.05214026 -330.51388 0 87200 -330.51388 -330.51388 -0.0076093489 -0.041417306 -0.012446759 0.031036019 -330.51388 0 87260 -330.51388 -330.51388 -0.019398891 -0.030242107 -0.011816806 -0.01613776 -330.51388 0 Loop time of 0.79855 on 1 procs for 701 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5132618 -330.513877045 -330.513877045 Force two-norm initial, final = 0.503982 4.51523e-05 Force max component initial, final = 0.316532 3.74171e-05 Final line search alpha, max atom move = 1 3.74171e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65793 | 0.65793 | 0.65793 | 0.0 | 82.39 Neigh | 0.050868 | 0.050868 | 0.050868 | 0.0 | 6.37 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.19 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.08 Other | | 0.07144 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 87260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87260 -330.51193 -330.51193 6.608381 236.85668 -235.06481 18.033277 -330.51193 0 87300 -330.51208 -330.51208 -4.0566469 -3.9766538 1.0094124 -9.2026993 -330.51208 0 87400 -330.51208 -330.51208 0.89715695 0.66379245 1.3178569 0.70982149 -330.51208 0 87500 -330.51208 -330.51208 0.45887642 0.94264359 -0.16727118 0.60125686 -330.51208 0 87600 -330.51208 -330.51208 0.22192495 0.32958972 0.10623864 0.22994649 -330.51208 0 87700 -330.51208 -330.51208 -0.22939883 -0.63985756 -0.15952337 0.11118442 -330.51208 0 87800 -330.51208 -330.51208 -0.22422415 -0.27722428 -0.28192183 -0.11352635 -330.51208 0 87900 -330.51208 -330.51208 -0.28092275 -0.42636597 -0.35385057 -0.062551711 -330.51208 0 88000 -330.51208 -330.51208 -0.062828455 -0.092050066 -0.037483722 -0.058951578 -330.51208 0 88100 -330.51208 -330.51208 -1.7778652e-05 -1.1073464e-05 -2.2354625e-05 -1.9907867e-05 -330.51208 0 88195 -330.51208 -330.51208 3.8000394e-07 1.2112746e-06 1.2869875e-07 -1.9996157e-07 -330.51208 0 Loop time of 1.2205 on 1 procs for 935 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511930115 -330.512082307 -330.512082307 Force two-norm initial, final = 0.41428 1.664e-09 Force max component initial, final = 0.293161 1.49874e-09 Final line search alpha, max atom move = 1 1.49874e-09 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 87.18 Neigh | 0.0063264 | 0.0063264 | 0.0063264 | 0.0 | 0.52 Comm | 0.037511 | 0.037511 | 0.037511 | 0.0 | 3.07 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.08 Other | | 0.1115 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 88195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88195 -330.48511 -330.48511 151.7094 280.60293 -210.12157 384.64685 -330.48511 0 88200 -330.48598 -330.48598 -124.55918 -336.25871 -356.80375 319.38493 -330.48598 0 88300 -330.48656 -330.48656 -1.6819574 5.7911645 -6.2427423 -4.5942945 -330.48656 0 88400 -330.48658 -330.48658 -0.52224489 -0.37479613 -0.80983378 -0.38210477 -330.48658 0 88500 -330.48658 -330.48658 -1.4449136 -1.7531855 0.176189 -2.7577444 -330.48658 0 88600 -330.48658 -330.48658 0.25507487 0.25250982 0.24824204 0.26447276 -330.48658 0 88700 -330.48658 -330.48658 0.002011063 0.0023604577 0.0013788052 0.0022939261 -330.48658 0 88800 -330.48658 -330.48658 -3.8314258e-07 -1.2854649e-05 6.3329056e-06 5.3723155e-06 -330.48658 0 88900 -330.48658 -330.48658 -6.3161897e-10 -4.0951501e-09 4.8838191e-09 -2.6835259e-09 -330.48658 0 88997 -330.48658 -330.48658 5.4268993e-09 7.9087069e-09 -1.5687734e-08 2.4059725e-08 -330.48658 0 Loop time of 1.10752 on 1 procs for 802 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485110195 -330.486580703 -330.486580703 Force two-norm initial, final = 0.658626 3.7251e-11 Force max component initial, final = 0.476086 2.97752e-11 Final line search alpha, max atom move = 1 2.97752e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93239 | 0.93239 | 0.93239 | 0.0 | 84.19 Neigh | 0.053868 | 0.053868 | 0.053868 | 0.0 | 4.86 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 3.20 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.08 Other | | 0.08477 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 88997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88997 -330.42794 -330.42794 370.58749 348.75692 -171.4222 934.42775 -330.42794 0 89000 -330.42876 -330.42876 393.54014 274.13202 347.68346 558.80495 -330.42876 0 89100 -330.43443 -330.43443 -6.3914897 -15.589194 -3.0896802 -0.4955954 -330.43443 0 89200 -330.43448 -330.43448 2.1126664 -0.57444075 4.7222743 2.1901658 -330.43448 0 89300 -330.43448 -330.43448 2.2751574 1.1394864 3.4807449 2.2052411 -330.43448 0 89400 -330.43448 -330.43448 0.058242428 0.035620018 0.022701072 0.11640619 -330.43448 0 89500 -330.43448 -330.43448 0.0034732026 0.00064699523 0.0094258753 0.00034673729 -330.43448 0 89547 -330.43448 -330.43448 -0.037271255 -0.05894777 -0.043395937 -0.0094700587 -330.43448 0 Loop time of 0.736847 on 1 procs for 550 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.427935108 -330.434480873 -330.434480873 Force two-norm initial, final = 1.29375 9.22634e-05 Force max component initial, final = 1.1567 7.29839e-05 Final line search alpha, max atom move = 1 7.29839e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60201 | 0.60201 | 0.60201 | 0.0 | 81.70 Neigh | 0.040306 | 0.040306 | 0.040306 | 0.0 | 5.47 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 3.27 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.07 Other | | 0.06984 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89547 -330.34801 -330.34801 486.13085 309.5167 -125.34715 1274.223 -330.34801 0 89600 -330.35895 -330.35895 -38.002962 -70.161047 -42.49662 -1.3512204 -330.35895 0 89700 -330.35922 -330.35922 -5.5497939 -6.340516 -3.7532254 -6.5556403 -330.35922 0 89800 -330.35923 -330.35923 -1.5183446 -2.8701785 -3.4169436 1.7320884 -330.35923 0 89900 -330.35923 -330.35923 2.4066329 4.3299027 2.2541545 0.63584169 -330.35923 0 90000 -330.35923 -330.35923 -0.076944152 0.53180333 -0.4192318 -0.34340399 -330.35923 0 90100 -330.35923 -330.35923 -0.035966993 -6.6587713e-05 0.19289536 -0.30072976 -330.35923 0 90200 -330.35923 -330.35923 -0.004989411 -0.012243988 0.018645088 -0.021369334 -330.35923 0 90300 -330.35923 -330.35923 0.010906244 0.052081673 -0.043032272 0.023669331 -330.35923 0 90400 -330.35923 -330.35923 4.5097019e-06 2.2753278e-05 -6.4568645e-06 -2.7673081e-06 -330.35923 0 90500 -330.35923 -330.35923 2.7184731e-06 1.3590284e-07 3.5836325e-06 4.4358839e-06 -330.35923 0 90600 -330.35923 -330.35923 -2.1016763e-08 9.0513652e-09 -4.3273509e-08 -2.8828145e-08 -330.35923 0 90700 -330.35923 -330.35923 -2.096852e-09 -4.9109476e-10 -8.8198714e-10 -4.9174741e-09 -330.35923 0 90711 -330.35923 -330.35923 4.6610313e-09 3.3317496e-09 2.8176021e-09 7.8337422e-09 -330.35923 0 Loop time of 1.4842 on 1 procs for 1164 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34800701 -330.359226883 -330.359226883 Force two-norm initial, final = 1.6898 1.33741e-11 Force max component initial, final = 1.57775 9.6965e-12 Final line search alpha, max atom move = 1 9.6965e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 83.86 Neigh | 0.036527 | 0.036527 | 0.036527 | 0.0 | 2.46 Comm | 0.059205 | 0.059205 | 0.059205 | 0.0 | 3.99 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.07 Other | | 0.1425 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90711 -330.25471 -330.25471 526.55621 225.13045 -79.694599 1434.2328 -330.25471 0 90800 -330.26828 -330.26828 17.881674 52.605467 19.379601 -18.340046 -330.26828 0 90900 -330.26837 -330.26837 2.0742162 -2.0032863 3.4755316 4.7504031 -330.26837 0 91000 -330.26837 -330.26837 -1.3868797 -1.2947117 0.044907434 -2.9108349 -330.26837 0 91100 -330.26837 -330.26837 -0.1324697 -0.17019592 -0.121359 -0.10585419 -330.26837 0 91200 -330.26837 -330.26837 0.015553607 0.031907253 0.011192431 0.0035611366 -330.26837 0 91300 -330.26837 -330.26837 -0.0017560947 -0.001454013 -0.0020440529 -0.0017702181 -330.26837 0 91400 -330.26837 -330.26837 -0.00017313791 -0.00061901949 -0.00025802844 0.0003576342 -330.26837 0 91500 -330.26837 -330.26837 2.1118491e-07 2.1625799e-07 2.0969036e-07 2.0760637e-07 -330.26837 0 91536 -330.26837 -330.26837 1.3645081e-07 2.6677356e-07 -2.0999061e-07 3.5256949e-07 -330.26837 0 Loop time of 1.21668 on 1 procs for 825 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.254712843 -330.268373613 -330.268373613 Force two-norm initial, final = 1.86875 6.13767e-10 Force max component initial, final = 1.77647 4.36551e-10 Final line search alpha, max atom move = 1 4.36551e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 82.75 Neigh | 0.06736 | 0.06736 | 0.06736 | 0.0 | 5.54 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 2.84 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.107 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 91536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91536 -330.15546 -330.15546 536.901 150.05319 -36.29684 1496.9467 -330.15546 0 91600 -330.16954 -330.16954 -14.355932 6.1411792 -2.1097156 -47.099259 -330.16954 0 91700 -330.16986 -330.16986 -0.38977226 -0.40575213 -0.43882232 -0.32474233 -330.16986 0 91800 -330.16986 -330.16986 0.59085456 0.72407988 1.1476435 -0.099159722 -330.16986 0 91900 -330.16986 -330.16986 0.010113851 0.19775891 -0.10654293 -0.060874419 -330.16986 0 92000 -330.16986 -330.16986 -0.13781009 -0.13464204 -0.070525989 -0.20826224 -330.16986 0 92100 -330.16986 -330.16986 -0.11102206 0.0014996078 0.035227262 -0.36979305 -330.16986 0 92200 -330.16986 -330.16986 -0.1384943 -0.17159753 -0.19007447 -0.053810906 -330.16986 0 92300 -330.16986 -330.16986 0.0073733891 -0.0051323787 0.041326033 -0.014073487 -330.16986 0 92400 -330.16986 -330.16986 0.0044527247 0.010507039 0.0015976752 0.0012534599 -330.16986 0 92500 -330.16986 -330.16986 -0.042511276 -0.07058716 -0.018547978 -0.038398691 -330.16986 0 92600 -330.16986 -330.16986 -0.021164094 -0.0037514279 -0.036156819 -0.023584036 -330.16986 0 92647 -330.16986 -330.16986 -7.1088377e-05 0.0022899367 -0.0025556084 5.240655e-05 -330.16986 0 Loop time of 1.57233 on 1 procs for 1111 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 = -330.155459987 -330.169861283 -330.169861283 Force two-norm initial, final = 1.93541 5.32189e-06 Force max component initial, final = 1.85482 3.16801e-06 Final line search alpha, max atom move = 1 3.16801e-06 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 80.62 Neigh | 0.036119 | 0.036119 | 0.036119 | 0.0 | 2.30 Comm | 0.072503 | 0.072503 | 0.072503 | 0.0 | 4.61 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.07 Other | | 0.1948 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92647 -330.05698 -330.05698 533.55093 100.95641 1.9377873 1497.7586 -330.05698 0 92700 -330.07062 -330.07062 47.390203 34.006047 101.49925 6.6653136 -330.07062 0 92800 -330.07091 -330.07091 1.4108369 1.5207427 1.6747206 1.0370474 -330.07091 0 92900 -330.07091 -330.07091 2.4361563 3.4525993 -2.0382181 5.8940878 -330.07091 0 93000 -330.07091 -330.07091 0.27614691 -0.1634119 0.90602818 0.085824457 -330.07091 0 93100 -330.07091 -330.07091 -0.013132764 -0.037733954 -0.047477696 0.045813357 -330.07091 0 93200 -330.07091 -330.07091 0.0033176992 0.004639692 0.0017470582 0.0035663472 -330.07091 0 93300 -330.07091 -330.07091 -0.00032678056 -0.0011925804 -0.0011691448 0.0013813835 -330.07091 0 93371 -330.07091 -330.07091 5.97657e-05 5.939078e-05 5.9561741e-05 6.0344578e-05 -330.07091 0 Loop time of 0.809822 on 1 procs for 724 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056984895 -330.070913912 -330.070913912 Force two-norm initial, final = 1.93009 1.51257e-07 Force max component initial, final = 1.85654 7.47815e-08 Final line search alpha, max atom move = 1 7.47815e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67601 | 0.67601 | 0.67601 | 0.0 | 83.48 Neigh | 0.054547 | 0.054547 | 0.054547 | 0.0 | 6.74 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 2.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.09 Other | | 0.05994 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 93371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93371 -329.9646 -329.9646 512.06427 65.62938 27.515693 1443.0477 -329.9646 0 93400 -329.97642 -329.97642 38.366232 103.40249 -1.7163013 13.412502 -329.97642 0 93500 -329.9771 -329.9771 18.982227 41.487562 14.814658 0.64445989 -329.9771 0 93600 -329.97711 -329.97711 -0.082595287 -1.367235 -0.33597401 1.4554232 -329.97711 0 93700 -329.97711 -329.97711 0.20666131 0.42522289 -0.060810845 0.25557188 -329.97711 0 93800 -329.97711 -329.97711 0.036554364 0.030463092 0.041345501 0.037854498 -329.97711 0 93900 -329.97711 -329.97711 0.00013386924 0.00022494662 -3.8711386e-05 0.0002153725 -329.97711 0 94000 -329.97711 -329.97711 2.9493976e-07 -1.4255395e-06 9.6764954e-07 1.3427092e-06 -329.97711 0 94038 -329.97711 -329.97711 -8.6928992e-07 -3.6428785e-07 -1.6792041e-06 -5.6437781e-07 -329.97711 0 Loop time of 1.26934 on 1 procs for 667 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964603778 -329.977107295 -329.977107295 Force two-norm initial, final = 1.85652 3.45402e-09 Force max component initial, final = 1.78944 2.08309e-09 Final line search alpha, max atom move = 1 2.08309e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 82.35 Neigh | 0.073308 | 0.073308 | 0.073308 | 0.0 | 5.78 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 2.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.1184 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94038 -329.8812 -329.8812 466.73812 26.678237 36.647588 1336.8885 -329.8812 0 94100 -329.89144 -329.89144 -0.50492821 1.2739055 4.4683761 -7.2570663 -329.89144 0 94200 -329.89163 -329.89163 2.2766176 0.99882748 3.5592419 2.2717833 -329.89163 0 94300 -329.89164 -329.89164 -0.068044805 -0.2944434 -0.28279057 0.37309956 -329.89164 0 94400 -329.89164 -329.89164 -0.032914191 0.14545566 -0.27240793 0.028209698 -329.89164 0 94500 -329.89164 -329.89164 0.0056357555 0.0078757773 -0.0015279493 0.010559438 -329.89164 0 94600 -329.89164 -329.89164 -0.00017055166 0.00043750636 -0.00054933752 -0.00039982383 -329.89164 0 94700 -329.89164 -329.89164 -3.2147031e-05 0.001652021 -0.00067696589 -0.0010714962 -329.89164 0 94800 -329.89164 -329.89164 6.205917e-06 4.3361125e-06 7.8257679e-06 6.4558705e-06 -329.89164 0 94859 -329.89164 -329.89164 1.6865099e-07 1.1775225e-07 1.8665769e-07 2.0154305e-07 -329.89164 0 Loop time of 0.855163 on 1 procs for 821 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.881203894 -329.891638347 -329.891638347 Force two-norm initial, final = 1.71797 3.73416e-10 Force max component initial, final = 1.65846 2.49983e-10 Final line search alpha, max atom move = 1 2.49983e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72758 | 0.72758 | 0.72758 | 0.0 | 85.08 Neigh | 0.042021 | 0.042021 | 0.042021 | 0.0 | 4.91 Comm | 0.020468 | 0.020468 | 0.020468 | 0.0 | 2.39 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.06416 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 94859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94859 -329.80748 -329.80748 404.9404 -15.175916 35.295033 1194.7021 -329.80748 0 94900 -329.8154 -329.8154 16.686285 40.615267 5.1701222 4.2734664 -329.8154 0 95000 -329.81563 -329.81563 -11.980135 -8.4209687 -13.031764 -14.487673 -329.81563 0 95100 -329.81564 -329.81564 -0.1029606 -0.16648715 -0.12543295 -0.016961689 -329.81564 0 95200 -329.81564 -329.81564 0.1459605 0.078485182 0.11639869 0.24299764 -329.81564 0 95300 -329.81564 -329.81564 -0.00035725385 -0.0002044311 -4.4443945e-06 -0.00086288604 -329.81564 0 95400 -329.81564 -329.81564 -2.2268895e-05 0.0005744832 0.0001638224 -0.00080511228 -329.81564 0 95500 -329.81564 -329.81564 -3.7438522e-07 4.2790383e-06 -6.7501097e-07 -4.7271829e-06 -329.81564 0 95600 -329.81564 -329.81564 -1.2266121e-08 -1.6218993e-08 9.6769463e-09 -3.0256317e-08 -329.81564 0 95605 -329.81564 -329.81564 7.2300441e-08 4.5147368e-08 6.9351507e-08 1.0240245e-07 -329.81564 0 Loop time of 0.87518 on 1 procs for 746 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.807477192 -329.815640691 -329.815640691 Force two-norm initial, final = 1.53457 2.41975e-10 Force max component initial, final = 1.48262 1.27064e-10 Final line search alpha, max atom move = 1 1.27064e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65589 | 0.65589 | 0.65589 | 0.0 | 74.94 Neigh | 0.12807 | 0.12807 | 0.12807 | 0.0 | 14.63 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.33 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.09 Other | | 0.06995 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95605 -329.74323 -329.74323 340.30194 -46.263769 32.551327 1034.6183 -329.74323 0 95700 -329.74925 -329.74925 -6.123712 -10.779181 -2.4459407 -5.1460141 -329.74925 0 95800 -329.74928 -329.74928 1.0420775 0.75660826 0.36039093 2.0092333 -329.74928 0 95900 -329.74928 -329.74928 -0.013248584 -0.10956396 0.033025955 0.036792252 -329.74928 0 96000 -329.74928 -329.74928 -0.14274595 -0.11941762 -0.27116451 -0.037655724 -329.74928 0 96100 -329.74928 -329.74928 -0.0045084357 0.003941693 0.011015042 -0.028482042 -329.74928 0 96200 -329.74928 -329.74928 0.001184456 0.0015563665 0.00059885861 0.0013981428 -329.74928 0 96300 -329.74928 -329.74928 -6.9436807e-05 -8.1026399e-05 -4.4633146e-05 -8.2650875e-05 -329.74928 0 96384 -329.74928 -329.74928 -7.0336173e-08 -9.4748164e-08 -4.5179658e-08 -7.1080697e-08 -329.74928 0 Loop time of 0.808548 on 1 procs for 779 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.743233247 -329.749278422 -329.749278422 Force two-norm initial, final = 1.32982 1.66819e-10 Force max component initial, final = 1.28438 1.17672e-10 Final line search alpha, max atom move = 1 1.17672e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66163 | 0.66163 | 0.66163 | 0.0 | 81.83 Neigh | 0.030527 | 0.030527 | 0.030527 | 0.0 | 3.78 Comm | 0.02748 | 0.02748 | 0.02748 | 0.0 | 3.40 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0071802 | 0.0071802 | 0.0071802 | 0.0 | 0.89 Other | | 0.08157 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96384 -329.68837 -329.68837 279.9337 -59.253271 31.627812 867.42655 -329.68837 0 96400 -329.69223 -329.69223 -140.95943 -273.99709 -86.780726 -62.100476 -329.69223 0 96500 -329.69258 -329.69258 -4.4897544 -4.4470124 7.4946089 -16.51686 -329.69258 0 96600 -329.6926 -329.6926 0.66461472 0.84434053 0.66115815 0.48834547 -329.6926 0 96700 -329.6926 -329.6926 0.19995576 0.14651119 0.84477056 -0.39141446 -329.6926 0 96755 -329.6926 -329.6926 -0.042458215 -0.057138232 -0.039231818 -0.031004594 -329.6926 0 Loop time of 0.47565 on 1 procs for 371 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.688368224 -329.692596171 -329.692596171 Force two-norm initial, final = 1.11633 0.000102037 Force max component initial, final = 1.07713 7.09776e-05 Final line search alpha, max atom move = 1 7.09776e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35521 | 0.35521 | 0.35521 | 0.0 | 74.68 Neigh | 0.040802 | 0.040802 | 0.040802 | 0.0 | 8.58 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 3.32 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.07 Other | | 0.06344 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96755 -329.64305 -329.64305 224.38238 -54.930595 30.285052 697.79269 -329.64305 0 96800 -329.64569 -329.64569 -9.1646425 -8.5480394 -1.4682048 -17.477683 -329.64569 0 96900 -329.64579 -329.64579 -0.17939561 0.65279939 -1.361514 0.17052778 -329.64579 0 97000 -329.64579 -329.64579 0.38084447 0.33738711 1.0777639 -0.27261764 -329.64579 0 97100 -329.64579 -329.64579 0.091662665 0.15648577 0.087414297 0.03108793 -329.64579 0 97200 -329.64579 -329.64579 0.0011169119 0.0054288252 -0.0052470566 0.003168967 -329.64579 0 97300 -329.64579 -329.64579 0.0061234669 0.0075267902 0.0045505399 0.0062930708 -329.64579 0 97400 -329.64579 -329.64579 0.0008349892 -0.00047077097 0.00082931245 0.0021464261 -329.64579 0 97500 -329.64579 -329.64579 0.00073022308 -6.9886531e-06 0.0016625128 0.00053514507 -329.64579 0 97586 -329.64579 -329.64579 2.4847013e-07 8.1279605e-07 4.8803129e-07 -5.5541695e-07 -329.64579 0 Loop time of 1.3017 on 1 procs for 831 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.643046691 -329.645789251 -329.645789251 Force two-norm initial, final = 0.898866 1.3733e-09 Force max component initial, final = 0.86669 1.00983e-09 Final line search alpha, max atom move = 1 1.00983e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 83.37 Neigh | 0.034082 | 0.034082 | 0.034082 | 0.0 | 2.62 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 1.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.1616 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 97586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97586 -329.60768 -329.60768 173.96392 -33.492029 26.234331 529.14945 -329.60768 0 97600 -329.60909 -329.60909 13.340789 3.7513766 -3.1061171 39.377106 -329.60909 0 97700 -329.60927 -329.60927 -3.2243293 -2.045315 -3.2945899 -4.333083 -329.60927 0 97800 -329.60928 -329.60928 -0.19500882 -0.17899542 0.062552145 -0.46858318 -329.60928 0 97900 -329.60928 -329.60928 0.065564316 0.16695756 -0.13422567 0.16396106 -329.60928 0 98000 -329.60928 -329.60928 7.2329416e-05 9.4524325e-05 9.5208509e-05 2.7255414e-05 -329.60928 0 98085 -329.60928 -329.60928 -3.7097796e-07 8.5082058e-07 -2.352231e-07 -1.7285314e-06 -329.60928 0 Loop time of 0.882744 on 1 procs for 499 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 = -329.607681933 -329.609275471 -329.609275471 Force two-norm initial, final = 0.681192 2.48198e-08 Force max component initial, final = 0.657355 7.16025e-09 Final line search alpha, max atom move = 1 7.16025e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6404 | 0.6404 | 0.6404 | 0.0 | 72.55 Neigh | 0.12129 | 0.12129 | 0.12129 | 0.0 | 13.74 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 1.67 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.06 Other | | 0.1056 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 98085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98085 -329.58301 -329.58301 126.35186 -2.1819297 19.121115 362.1164 -329.58301 0 98100 -329.58368 -329.58368 -9.0642474 -37.139406 2.9709104 6.9757528 -329.58368 0 98200 -329.58377 -329.58377 -0.20928183 -0.11379578 0.17211423 -0.68616393 -329.58377 0 98300 -329.58377 -329.58377 0.028933809 0.045749945 -0.13710959 0.17816107 -329.58377 0 98400 -329.58377 -329.58377 0.01723348 0.053167068 -0.08206181 0.080595183 -329.58377 0 98500 -329.58377 -329.58377 -0.15023733 -0.087979968 -0.17319378 -0.18953824 -329.58377 0 98600 -329.58377 -329.58377 -0.025874913 -0.019962296 -0.025929667 -0.031732776 -329.58377 0 98700 -329.58377 -329.58377 -2.8958819e-06 -0.00015840894 -0.00014244221 0.0002921635 -329.58377 0 98800 -329.58377 -329.58377 1.8947766e-05 7.4935338e-05 -3.9731767e-05 2.1639728e-05 -329.58377 0 98900 -329.58377 -329.58377 9.9241487e-09 -2.510338e-07 1.8009167e-07 1.0071458e-07 -329.58377 0 99000 -329.58377 -329.58377 -1.7646136e-08 -2.4945679e-08 -1.6882738e-08 -1.1109992e-08 -329.58377 0 99007 -329.58377 -329.58377 1.4608511e-08 7.1077457e-09 3.3734892e-08 2.9828957e-09 -329.58377 0 Loop time of 1.1385 on 1 procs for 922 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.583009441 -329.583772204 -329.583772204 Force two-norm initial, final = 0.465548 4.49607e-11 Force max component initial, final = 0.449922 4.19193e-11 Final line search alpha, max atom move = 1 4.19193e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 88.14 Neigh | 0.021867 | 0.021867 | 0.021867 | 0.0 | 1.92 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 3.47 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.09 Other | | 0.07255 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 99007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99007 -329.56992 -329.56992 72.520455 15.486484 10.038665 192.03622 -329.56992 0 99100 -329.57014 -329.57014 0.37183107 0.40330651 0.24962572 0.46256098 -329.57014 0 99200 -329.57014 -329.57014 0.96503498 1.0112454 0.31016086 1.5736987 -329.57014 0 99300 -329.57014 -329.57014 0.15965621 0.1537291 0.23551221 0.08972731 -329.57014 0 99400 -329.57014 -329.57014 0.00057196671 0.0071297007 0.0028697021 -0.0082835027 -329.57014 0 99444 -329.57014 -329.57014 1.2329242e-05 -8.9544938e-05 -6.9988773e-05 0.00019652144 -329.57014 0 Loop time of 0.481084 on 1 procs for 437 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.569915072 -329.570143505 -329.570143505 Force two-norm initial, final = 0.248026 4.32173e-07 Force max component initial, final = 0.238629 2.44204e-07 Final line search alpha, max atom move = 1 2.44204e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42376 | 0.42376 | 0.42376 | 0.0 | 88.09 Neigh | 0.012631 | 0.012631 | 0.012631 | 0.0 | 2.63 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 2.23 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.09 Other | | 0.03347 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99444 -329.56894 -329.56894 6.4303495 3.0516339 -0.1101244 16.349539 -329.56894 0 99500 -329.56895 -329.56895 1.1524401 2.0888125 1.0573586 0.31114941 -329.56895 0 99600 -329.56895 -329.56895 0.073109928 -0.016740938 0.10169068 0.13438004 -329.56895 0 99700 -329.56895 -329.56895 0.19729708 0.19006631 0.19574174 0.2060832 -329.56895 0 99800 -329.56895 -329.56895 0.0085440611 0.20010004 0.25166384 -0.4261317 -329.56895 0 99900 -329.56895 -329.56895 0.006629309 0.012269063 0.0035457363 0.0040731277 -329.56895 0 100000 -329.56895 -329.56895 -7.7830003e-08 -6.8169311e-06 -2.0550806e-06 8.6385217e-06 -329.56895 0 100100 -329.56895 -329.56895 2.4939475e-09 4.6131096e-07 -6.3120061e-07 1.7737149e-07 -329.56895 0 100132 -329.56895 -329.56895 -1.3649421e-08 -1.4786142e-08 -1.4555269e-08 -1.1606852e-08 -329.56895 0 Loop time of 0.912406 on 1 procs for 688 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.568937918 -329.568953728 -329.568953728 Force two-norm initial, final = 0.0265664 3.28433e-11 Force max component initial, final = 0.0203177 1.83749e-11 Final line search alpha, max atom move = 1 1.83749e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78125 | 0.78125 | 0.78125 | 0.0 | 85.62 Neigh | 0.0078962 | 0.0078962 | 0.0078962 | 0.0 | 0.87 Comm | 0.032135 | 0.032135 | 0.032135 | 0.0 | 3.52 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.08 Other | | 0.09028 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 18 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 : 100132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100132 -329.5801 -329.5801 -59.994901 -14.159681 -10.498459 -155.32656 -329.5801 0 100200 -329.58026 -329.58026 -1.2071109 -0.43656342 -1.3180538 -1.8667155 -329.58026 0 100300 -329.58026 -329.58026 0.34372293 0.029839439 0.61863697 0.38269239 -329.58026 0 100400 -329.58026 -329.58026 0.21311296 0.12365636 0.14848918 0.36719334 -329.58026 0 100500 -329.58026 -329.58026 0.1333936 0.15057623 0.1376097 0.11199487 -329.58026 0 100600 -329.58026 -329.58026 0.099290834 0.046500563 0.13651314 0.1148588 -329.58026 0 100700 -329.58026 -329.58026 0.083218818 0.092699807 0.034635428 0.12232122 -329.58026 0 100800 -329.58026 -329.58026 0.019148564 0.026507833 0.016777252 0.014160607 -329.58026 0 100900 -329.58026 -329.58026 -7.0137907e-05 0.00023329203 -0.00012574084 -0.00031796492 -329.58026 0 100956 -329.58026 -329.58026 -1.2734491e-06 -3.0718595e-06 9.533349e-06 -1.0281837e-05 -329.58026 0 Loop time of 0.913482 on 1 procs for 824 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 = -329.580104091 -329.580263232 -329.580263232 Force two-norm initial, final = 0.201125 3.85475e-08 Force max component initial, final = 0.193027 1.27773e-08 Final line search alpha, max atom move = 1 1.27773e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78889 | 0.78889 | 0.78889 | 0.0 | 86.36 Neigh | 0.046387 | 0.046387 | 0.046387 | 0.0 | 5.08 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.03 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.08 Other | | 0.0588 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 100956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100956 -329.60301 -329.60301 -112.28439 -4.0961798 -20.128106 -312.6289 -329.60301 0 101000 -329.6036 -329.6036 -1.5757246 -1.9327965 -2.5702826 -0.22409476 -329.6036 0 101100 -329.60363 -329.60363 -2.341843 -0.85860253 -2.4797546 -3.6871719 -329.60363 0 101200 -329.60363 -329.60363 0.47048047 0.9058926 0.34630312 0.15924568 -329.60363 0 101300 -329.60363 -329.60363 0.082015426 -0.081746695 -0.025346988 0.35313996 -329.60363 0 101400 -329.60363 -329.60363 -0.0034099173 -0.0037461426 -0.0047268312 -0.001756778 -329.60363 0 101500 -329.60363 -329.60363 -6.3539651e-05 -0.00010026778 0.00015046623 -0.00024081741 -329.60363 0 101600 -329.60363 -329.60363 2.9916083e-06 1.1608276e-05 3.8661039e-06 -6.4995553e-06 -329.60363 0 101690 -329.60363 -329.60363 6.4098332e-08 9.571661e-08 1.1358154e-07 -1.7003152e-08 -329.60363 0 Loop time of 0.781823 on 1 procs for 734 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603010759 -329.603625789 -329.603625789 Force two-norm initial, final = 0.40238 1.92091e-10 Force max component initial, final = 0.388487 1.41128e-10 Final line search alpha, max atom move = 1 1.41128e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66199 | 0.66199 | 0.66199 | 0.0 | 84.67 Neigh | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.75 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.22 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.08005 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 101690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101690 -329.63691 -329.63691 -154.01197 24.571963 -27.852723 -458.75516 -329.63691 0 101700 -329.63799 -329.63799 55.385184 6.7364212 42.392988 117.02614 -329.63799 0 101800 -329.63825 -329.63825 2.7430451 1.4044863 10.304247 -3.4795984 -329.63825 0 101900 -329.63825 -329.63825 -0.073474787 -0.20366264 0.082076515 -0.098838238 -329.63825 0 102000 -329.63825 -329.63825 0.039552985 0.020390125 0.09283953 0.0054293001 -329.63825 0 102100 -329.63825 -329.63825 -0.0037644503 -0.00515638 -0.0048618154 -0.0012751555 -329.63825 0 102200 -329.63825 -329.63825 -0.00012015367 -0.00012198086 -0.00043447908 0.00019599893 -329.63825 0 102300 -329.63825 -329.63825 -2.6769094e-07 5.5615654e-06 -3.2353806e-06 -3.1292576e-06 -329.63825 0 102380 -329.63825 -329.63825 -5.9585924e-09 -1.7014023e-09 -1.1913748e-08 -4.2606271e-09 -329.63825 0 Loop time of 0.545894 on 1 procs for 690 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 = -329.636914949 -329.638251913 -329.638251913 Force two-norm initial, final = 0.590838 6.0771e-11 Force max component initial, final = 0.570008 1.59522e-11 Final line search alpha, max atom move = 1 1.59522e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45179 | 0.45179 | 0.45179 | 0.0 | 82.76 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 4.34 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 3.13 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.13 Other | | 0.05247 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 102380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102380 -329.68116 -329.68116 -196.32058 46.096631 -32.41815 -602.64021 -329.68116 0 102400 -329.68334 -329.68334 -8.5181242 0.26071686 -2.4069831 -23.408106 -329.68334 0 102500 -329.6835 -329.6835 5.1941732 4.2074591 5.5185498 5.8565108 -329.6835 0 102600 -329.68351 -329.68351 -0.15941212 0.69506038 -0.47079106 -0.70250567 -329.68351 0 102700 -329.68351 -329.68351 -0.15110351 -0.026616264 -0.28719731 -0.13949696 -329.68351 0 102800 -329.68351 -329.68351 -0.002432932 -0.031428911 -0.028182381 0.052312496 -329.68351 0 102900 -329.68351 -329.68351 -3.2578891e-05 -0.00066423655 0.0011464424 -0.00057994251 -329.68351 0 102982 -329.68351 -329.68351 -0.00053161574 -0.00083211789 -0.00052374415 -0.00023898518 -329.68351 0 Loop time of 0.750482 on 1 procs for 602 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.681162879 -329.68350702 -329.68350702 Force two-norm initial, final = 0.776631 1.3305e-06 Force max component initial, final = 0.748676 1.03347e-06 Final line search alpha, max atom move = 1 1.03347e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64732 | 0.64732 | 0.64732 | 0.0 | 86.25 Neigh | 0.02673 | 0.02673 | 0.02673 | 0.0 | 3.56 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 2.02 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.08 Other | | 0.06055 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 102982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102982 -329.73554 -329.73554 -243.60177 50.359711 -33.416843 -747.74819 -329.73554 0 103000 -329.73894 -329.73894 30.958868 45.217692 59.677694 -12.018782 -329.73894 0 103100 -329.73921 -329.73921 -4.7717859 -1.4535716 -6.0721961 -6.7895898 -329.73921 0 103200 -329.73921 -329.73921 0.28859021 -2.0429573 2.3241186 0.58460934 -329.73921 0 103300 -329.73921 -329.73921 -0.42046698 -0.15877245 -0.95911736 -0.14351113 -329.73921 0 103400 -329.73921 -329.73921 0.021643721 0.097357303 -0.047795102 0.015368962 -329.73921 0 103500 -329.73921 -329.73921 0.0021305214 -0.025351416 0.0074176076 0.024325373 -329.73921 0 103581 -329.73921 -329.73921 -0.00037869782 0.001003405 -0.0016853874 -0.00045411111 -329.73921 0 Loop time of 0.494266 on 1 procs for 599 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 = -329.7355411 -329.739213343 -329.739213343 Force two-norm initial, final = 0.962167 8.65385e-06 Force max component initial, final = 0.928773 2.18657e-06 Final line search alpha, max atom move = 1 2.18657e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38792 | 0.38792 | 0.38792 | 0.0 | 78.48 Neigh | 0.04705 | 0.04705 | 0.04705 | 0.0 | 9.52 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 3.13 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.04317 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103581 -329.80029 -329.80029 -295.03365 38.61832 -32.55782 -891.16146 -329.80029 0 103600 -329.80519 -329.80519 -78.903891 32.087297 -40.784445 -228.01453 -329.80519 0 103700 -329.8056 -329.8056 0.11444054 -2.6511744 -0.63487986 3.6293759 -329.8056 0 103800 -329.80561 -329.80561 -0.5722077 -1.389889 0.65799621 -0.98473034 -329.80561 0 103900 -329.80561 -329.80561 -0.249095 0.018451344 -0.35072918 -0.41500715 -329.80561 0 104000 -329.80561 -329.80561 -2.8401872e-05 0.00013316755 -0.00025624466 3.7871498e-05 -329.80561 0 104100 -329.80561 -329.80561 -2.1689342e-05 3.3177032e-05 -8.0327461e-05 -1.7917596e-05 -329.80561 0 104200 -329.80561 -329.80561 -7.7551099e-09 1.6496704e-08 -1.1787855e-08 -2.7974178e-08 -329.80561 0 104300 -329.80561 -329.80561 1.5565307e-09 2.8581096e-09 1.6615967e-09 1.4988568e-10 -329.80561 0 104318 -329.80561 -329.80561 -1.2710814e-08 -3.18854e-09 -8.1408754e-09 -2.6803027e-08 -329.80561 0 Loop time of 0.644345 on 1 procs for 737 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 = -329.800287085 -329.805610083 -329.805610083 Force two-norm initial, final = 1.14445 3.509e-11 Force max component initial, final = 1.10665 3.32878e-11 Final line search alpha, max atom move = 1 3.32878e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51721 | 0.51721 | 0.51721 | 0.0 | 80.27 Neigh | 0.041332 | 0.041332 | 0.041332 | 0.0 | 6.41 Comm | 0.021458 | 0.021458 | 0.021458 | 0.0 | 3.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.11 Other | | 0.06351 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 90 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 : 104318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104318 -329.8759 -329.8759 -347.59223 12.789992 -32.441658 -1023.125 -329.8759 0 104400 -329.88305 -329.88305 34.967176 3.9208093 30.764966 70.215752 -329.88305 0 104500 -329.88311 -329.88311 0.94919316 0.94778575 0.98015372 0.91964 -329.88311 0 104600 -329.88311 -329.88311 -0.059420685 -0.16368531 -0.092514232 0.077937489 -329.88311 0 104700 -329.88311 -329.88311 0.0012257336 0.0013527137 5.2597348e-05 0.0022718898 -329.88311 0 104800 -329.88311 -329.88311 2.0965868e-05 4.8236493e-05 7.4556664e-05 -5.9895553e-05 -329.88311 0 104900 -329.88311 -329.88311 1.7033053e-07 -1.2351661e-06 2.4566168e-06 -7.1045913e-07 -329.88311 0 105000 -329.88311 -329.88311 2.4141715e-08 1.7550147e-08 2.7903253e-08 2.6971744e-08 -329.88311 0 105069 -329.88311 -329.88311 2.961437e-08 -3.6841868e-08 2.3313802e-08 1.0237118e-07 -329.88311 0 Loop time of 0.687942 on 1 procs for 751 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 = -329.875904452 -329.883114818 -329.883114818 Force two-norm initial, final = 1.31267 1.38864e-10 Force max component initial, final = 1.27016 1.27106e-10 Final line search alpha, max atom move = 1 1.27106e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56345 | 0.56345 | 0.56345 | 0.0 | 81.90 Neigh | 0.029137 | 0.029137 | 0.029137 | 0.0 | 4.24 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 2.57 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.07685 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105069 -329.96264 -329.96264 -393.56055 -20.952837 -32.546428 -1127.1824 -329.96264 0 105100 -329.9713 -329.9713 -42.367614 -23.349936 -40.441761 -63.311147 -329.9713 0 105200 -329.97172 -329.97172 2.7268559 6.7653237 0.68960904 0.7256351 -329.97172 0 105300 -329.97173 -329.97173 0.2015865 0.0074528595 0.43244319 0.16486346 -329.97173 0 105400 -329.97174 -329.97174 0.17912615 0.32711465 -0.017652512 0.22791633 -329.97174 0 105500 -329.97174 -329.97174 -0.056694551 -0.027918158 -0.006383013 -0.13578248 -329.97174 0 105600 -329.97174 -329.97174 -0.027073041 -0.0359968 -0.020799869 -0.024422454 -329.97174 0 105700 -329.97174 -329.97174 -0.0016039744 0.0075220707 -0.0096142182 -0.0027197757 -329.97174 0 105796 -329.97174 -329.97174 1.8437165e-05 -0.00043515775 0.00042768828 6.2780965e-05 -329.97174 0 Loop time of 0.614649 on 1 procs for 727 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 = -329.962641042 -329.971735923 -329.971735923 Force two-norm initial, final = 1.44729 1.26639e-06 Force max component initial, final = 1.39887 5.39755e-07 Final line search alpha, max atom move = 1 5.39755e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50142 | 0.50142 | 0.50142 | 0.0 | 81.58 Neigh | 0.042622 | 0.042622 | 0.042622 | 0.0 | 6.93 Comm | 0.018495 | 0.018495 | 0.018495 | 0.0 | 3.01 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05129 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 105796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105796 -330.05944 -330.05944 -421.78997 -50.718883 -26.28111 -1188.3699 -330.05944 0 105800 -330.06293 -330.06293 -1095.9973 -1587.0084 -1562.5684 -138.41496 -330.06293 0 105900 -330.07003 -330.07003 -9.9893757 -29.220301 15.125844 -15.87367 -330.07003 0 106000 -330.07007 -330.07007 1.4239492 2.6130662 0.60044322 1.0583381 -330.07007 0 106100 -330.07007 -330.07007 -1.4088957 -1.6113128 -1.3282384 -1.2871358 -330.07007 0 106200 -330.07007 -330.07007 0.4247982 0.05854548 1.0644916 0.15135749 -330.07007 0 106300 -330.07007 -330.07007 0.019381265 0.081386578 -0.010825203 -0.012417579 -330.07007 0 106400 -330.07007 -330.07007 0.024522864 -0.007237374 0.025726351 0.055079615 -330.07007 0 106500 -330.07007 -330.07007 0.0027847535 -0.10332539 0.049035103 0.062644547 -330.07007 0 106600 -330.07007 -330.07007 0.00022029649 0.00032648144 0.00017199148 0.00016241653 -330.07007 0 106700 -330.07007 -330.07007 2.8174284e-06 2.1702772e-06 2.2728348e-06 4.0091734e-06 -330.07007 0 106795 -330.07007 -330.07007 6.0197265e-09 9.736471e-09 4.6275737e-09 3.6951349e-09 -330.07007 0 Loop time of 0.88899 on 1 procs for 999 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 = -330.059437065 -330.07007078 -330.07007078 Force two-norm initial, final = 1.52885 1.70723e-11 Force max component initial, final = 1.47426 1.2072e-11 Final line search alpha, max atom move = 1 1.2072e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73753 | 0.73753 | 0.73753 | 0.0 | 82.96 Neigh | 0.031668 | 0.031668 | 0.031668 | 0.0 | 3.56 Comm | 0.038484 | 0.038484 | 0.038484 | 0.0 | 4.33 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.11 Other | | 0.08018 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 93 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 : 106795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106795 -330.16291 -330.16291 -426.30413 -71.678469 -6.4647651 -1200.7691 -330.16291 0 106800 -330.17158 -330.17158 -229.06163 -486.28049 -650.9161 450.01171 -330.17158 0 106900 -330.17439 -330.17439 12.776235 -2.5453638 28.610601 12.263467 -330.17439 0 107000 -330.17444 -330.17444 -0.82041107 -1.1212388 1.6030701 -2.9430644 -330.17444 0 107100 -330.17444 -330.17444 -0.13533309 0.66001924 -1.1515977 0.085579204 -330.17444 0 107200 -330.17444 -330.17444 0.018334472 0.04534993 0.021906913 -0.012253426 -330.17444 0 107300 -330.17444 -330.17444 0.017245101 0.036833638 -0.024744787 0.039646452 -330.17444 0 107400 -330.17444 -330.17444 0.0033161568 0.005365884 0.0013486038 0.0032339825 -330.17444 0 107466 -330.17444 -330.17444 0.00047176495 0.00039399603 0.00064385089 0.00037744792 -330.17444 0 Loop time of 1.01654 on 1 procs for 671 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162911804 -330.174443639 -330.174443639 Force two-norm initial, final = 1.54834 1.07468e-06 Force max component initial, final = 1.48908 7.98131e-07 Final line search alpha, max atom move = 1 7.98131e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83467 | 0.83467 | 0.83467 | 0.0 | 82.11 Neigh | 0.06569 | 0.06569 | 0.06569 | 0.0 | 6.46 Comm | 0.047528 | 0.047528 | 0.047528 | 0.0 | 4.68 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.06791 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107466 -330.26726 -330.26726 -409.35659 -93.638552 26.626401 -1161.0576 -330.26726 0 107500 -330.27841 -330.27841 29.45934 3.5032085 -102.85776 187.73258 -330.27841 0 107600 -330.27881 -330.27881 -1.8214111 -4.5517329 -2.5165024 1.604002 -330.27881 0 107700 -330.27881 -330.27881 0.38558984 0.42679519 0.45205931 0.27791503 -330.27881 0 107800 -330.27882 -330.27882 -0.16836561 -0.1538982 -0.15908254 -0.1921161 -330.27882 0 107900 -330.27882 -330.27882 0.013532402 0.056763637 0.028064824 -0.044231255 -330.27882 0 108000 -330.27882 -330.27882 3.4160484e-05 1.1642063e-05 5.1134396e-05 3.9704994e-05 -330.27882 0 108100 -330.27882 -330.27882 1.5210863e-07 3.275424e-07 1.1347197e-07 1.5311533e-08 -330.27882 0 108104 -330.27882 -330.27882 1.1576833e-06 4.7063475e-06 2.9803058e-06 -4.2136032e-06 -330.27882 0 Loop time of 0.773328 on 1 procs for 638 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267255045 -330.27881537 -330.27881537 Force two-norm initial, final = 1.50191 8.6725e-09 Force max component initial, final = 1.4393 5.831e-09 Final line search alpha, max atom move = 1 5.831e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59456 | 0.59456 | 0.59456 | 0.0 | 76.88 Neigh | 0.062222 | 0.062222 | 0.062222 | 0.0 | 8.05 Comm | 0.033447 | 0.033447 | 0.033447 | 0.0 | 4.33 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.09 Other | | 0.08227 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108104 -330.36493 -330.36493 -373.27932 -127.76719 66.239852 -1058.3106 -330.36493 0 108200 -330.37536 -330.37536 -2.2191269 -3.9761561 -3.066728 0.38550352 -330.37536 0 108300 -330.37539 -330.37539 0.056984564 -0.46453185 0.33488037 0.30060517 -330.37539 0 108400 -330.3754 -330.3754 -1.489491 -1.7031373 -1.3873726 -1.3779632 -330.3754 0 108500 -330.3754 -330.3754 0.090586648 -0.012726057 0.20286509 0.081620915 -330.3754 0 108592 -330.3754 -330.3754 -0.012522087 -0.014083691 -0.011451735 -0.012030836 -330.3754 0 Loop time of 0.672581 on 1 procs for 488 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 = -330.36492991 -330.375395786 -330.375395786 Force two-norm initial, final = 1.37822 2.70048e-05 Force max component initial, final = 1.31149 1.74446e-05 Final line search alpha, max atom move = 1 1.74446e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53435 | 0.53435 | 0.53435 | 0.0 | 79.45 Neigh | 0.055269 | 0.055269 | 0.055269 | 0.0 | 8.22 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 4.07 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.08 Other | | 0.05493 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 108592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108592 -330.44764 -330.44764 -310.05613 -167.57461 107.18981 -869.7836 -330.44764 0 108600 -330.45368 -330.45368 6.3317294 -30.359682 51.051264 -1.6963943 -330.45368 0 108700 -330.45555 -330.45555 2.1149799 8.6125176 -4.1804351 1.9128571 -330.45555 0 108800 -330.45561 -330.45561 -5.999392 -9.5418937 -7.5824973 -0.87378505 -330.45561 0 108900 -330.45561 -330.45561 -0.2900209 -0.41452906 -0.23653278 -0.21900085 -330.45561 0 109000 -330.45561 -330.45561 -0.016000082 0.012410746 -0.0020056743 -0.058405318 -330.45561 0 109100 -330.45561 -330.45561 7.4408395e-06 6.8063455e-06 5.3799983e-06 1.0136175e-05 -330.45561 0 109200 -330.45561 -330.45561 -1.2298283e-06 -9.2561245e-07 -1.7629822e-07 -2.5875741e-06 -330.45561 0 109244 -330.45561 -330.45561 -4.0844164e-09 -4.7117677e-09 1.2415946e-09 -8.7830761e-09 -330.45561 0 Loop time of 0.744851 on 1 procs for 652 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447635817 -330.455608351 -330.455608351 Force two-norm initial, final = 1.1517 1.99355e-11 Force max component initial, final = 1.07753 1.08842e-11 Final line search alpha, max atom move = 1 1.08842e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57091 | 0.57091 | 0.57091 | 0.0 | 76.65 Neigh | 0.084781 | 0.084781 | 0.084781 | 0.0 | 11.38 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 3.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.08 Other | | 0.06209 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 135 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 : 109244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109244 -330.50772 -330.50772 -204.58117 -187.31152 147.81947 -574.25146 -330.50772 0 109300 -330.51175 -330.51175 -6.2789112 -44.556812 -13.296188 39.016266 -330.51175 0 109400 -330.51185 -330.51185 -0.84620213 0.29406538 -3.3469087 0.5142369 -330.51185 0 109500 -330.51186 -330.51186 -1.1018527 -1.0346837 -3.9724632 1.7015888 -330.51186 0 109600 -330.51186 -330.51186 -0.06258468 -0.028479921 0.25521115 -0.41448527 -330.51186 0 109700 -330.51186 -330.51186 0.00033737153 -0.001523146 0.0015456098 0.00098965081 -330.51186 0 109800 -330.51186 -330.51186 3.3786766e-05 0.00011996986 -0.00061216752 0.00059355795 -330.51186 0 109808 -330.51186 -330.51186 4.8917593e-05 0.00021710736 -8.9606124e-05 1.9251545e-05 -330.51186 0 Loop time of 0.87146 on 1 procs for 564 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.507718259 -330.511855942 -330.511855942 Force two-norm initial, final = 0.801228 3.07436e-07 Force max component initial, final = 0.711228 2.68857e-07 Final line search alpha, max atom move = 1 2.68857e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72682 | 0.72682 | 0.72682 | 0.0 | 83.40 Neigh | 0.060552 | 0.060552 | 0.060552 | 0.0 | 6.95 Comm | 0.030258 | 0.030258 | 0.030258 | 0.0 | 3.47 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.05318 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 109808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109808 -330.54064 -330.54064 -80.024854 -183.08553 184.08749 -241.07652 -330.54064 0 109900 -330.54152 -330.54152 -0.47700789 0.5346858 -2.0069551 0.041245664 -330.54152 0 110000 -330.54154 -330.54154 -2.5486377 -1.5776443 -1.6412183 -4.4270504 -330.54154 0 110100 -330.54154 -330.54154 -0.55395728 -0.76145158 -0.64391587 -0.25650438 -330.54154 0 110200 -330.54154 -330.54154 -0.0060615705 -0.0088349413 -0.001879386 -0.0074703843 -330.54154 0 110300 -330.54154 -330.54154 -5.2508483e-05 7.7519875e-05 -0.00026112122 2.6075893e-05 -330.54154 0 110400 -330.54154 -330.54154 3.9735921e-08 -3.8278206e-07 8.7679501e-08 4.1431032e-07 -330.54154 0 110442 -330.54154 -330.54154 5.8993565e-09 3.6810366e-08 -9.6635662e-09 -9.4487306e-09 -330.54154 0 Loop time of 0.97479 on 1 procs for 634 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.540639754 -330.541537575 -330.541537575 Force two-norm initial, final = 0.449889 5.68032e-11 Force max component initial, final = 0.298523 4.55866e-11 Final line search alpha, max atom move = 1 4.55866e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77467 | 0.77467 | 0.77467 | 0.0 | 79.47 Neigh | 0.072345 | 0.072345 | 0.072345 | 0.0 | 7.42 Comm | 0.043784 | 0.043784 | 0.043784 | 0.0 | 4.49 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.08329 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110442 -330.5475 -330.5475 -9.4263135 -201.70013 207.47974 -34.058545 -330.5475 0 110500 -330.54761 -330.54761 0.47818705 1.1714492 3.6578682 -3.3947562 -330.54761 0 110600 -330.54761 -330.54761 -0.45859734 -0.5329326 -0.69628929 -0.14657014 -330.54761 0 110700 -330.54761 -330.54761 0.084253912 -0.081073616 0.19671916 0.1371162 -330.54761 0 110800 -330.54761 -330.54761 0.004809131 0.18613844 -0.11267015 -0.059040898 -330.54761 0 110900 -330.54761 -330.54761 -0.039732463 -0.027511409 -0.046876761 -0.04480922 -330.54761 0 111000 -330.54761 -330.54761 7.5580793e-05 7.8351789e-05 6.3065508e-05 8.5325083e-05 -330.54761 0 111100 -330.54761 -330.54761 8.1459985e-09 2.0965033e-07 -3.5986125e-07 1.7464891e-07 -330.54761 0 111200 -330.54761 -330.54761 -8.5013544e-09 -1.8783223e-08 -7.8942401e-09 1.1734002e-09 -330.54761 0 111232 -330.54761 -330.54761 -2.5016396e-09 6.8831446e-09 -8.6048239e-11 -1.4302015e-08 -330.54761 0 Loop time of 0.662942 on 1 procs for 790 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54749985 -330.547607911 -330.547607911 Force two-norm initial, final = 0.361383 1.98998e-11 Force max component initial, final = 0.2569 1.7709e-11 Final line search alpha, max atom move = 1 1.7709e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58327 | 0.58327 | 0.58327 | 0.0 | 87.98 Neigh | 0.0064974 | 0.0064974 | 0.0064974 | 0.0 | 0.98 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 2.56 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.11 Other | | 0.0553 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 111232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111232 -330.53042 -330.53042 44.91764 9.5717637 -11.392228 136.57338 -330.53042 0 111300 -330.53065 -330.53065 -2.534938 -9.5189266 -2.8784167 4.7925293 -330.53065 0 111400 -330.53066 -330.53066 -0.097663048 0.52168976 -0.36222371 -0.45245519 -330.53066 0 111500 -330.53066 -330.53066 -0.00076823755 0.0038782736 0.0078796261 -0.014062612 -330.53066 0 111600 -330.53066 -330.53066 -0.000802386 -0.022364539 0.035040041 -0.01508266 -330.53066 0 111700 -330.53066 -330.53066 2.0935341e-06 4.0433657e-06 1.8978356e-06 3.3940089e-07 -330.53066 0 111761 -330.53066 -330.53066 3.008051e-08 5.9855952e-07 -5.4416599e-07 3.5847994e-08 -330.53066 0 Loop time of 0.383101 on 1 procs for 529 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 = -330.530424019 -330.53065537 -330.53065537 Force two-norm initial, final = 0.178836 1.09932e-09 Force max component initial, final = 0.169102 7.41165e-10 Final line search alpha, max atom move = 1 7.41165e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32193 | 0.32193 | 0.32193 | 0.0 | 84.03 Neigh | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.27 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 3.08 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.03629 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 111761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111761 -330.51282 -330.51282 85.366747 -209.51225 239.34545 226.26704 -330.51282 0 111800 -330.51342 -330.51342 6.0873932 4.0399051 -2.8133441 17.035619 -330.51342 0 111900 -330.51344 -330.51344 -0.43910275 -0.51618984 -0.26378221 -0.53733622 -330.51344 0 112000 -330.51344 -330.51344 -0.17048943 -0.29155787 -0.13384578 -0.086064635 -330.51344 0 112100 -330.51344 -330.51344 -0.11529982 -0.14064402 -0.259614 0.054358553 -330.51344 0 112200 -330.51344 -330.51344 -0.38878412 -0.3409138 -0.22759617 -0.59784238 -330.51344 0 112300 -330.51344 -330.51344 -0.062210819 -0.076667134 0.13194305 -0.24190838 -330.51344 0 112400 -330.51344 -330.51344 -0.02801066 -0.1790948 0.13443464 -0.039371821 -330.51344 0 112500 -330.51344 -330.51344 -0.13881522 -0.47973962 -0.22472513 0.2880191 -330.51344 0 112600 -330.51344 -330.51344 -0.0046753679 0.010002984 -0.019528569 -0.0045005195 -330.51344 0 112700 -330.51344 -330.51344 -0.0017597312 -0.0013104443 -0.0021696539 -0.0017990955 -330.51344 0 112798 -330.51344 -330.51344 -0.00057414356 -0.00031602588 -0.00077782259 -0.00062858221 -330.51344 0 Loop time of 1.39055 on 1 procs for 1037 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.512819029 -330.513435585 -330.513435585 Force two-norm initial, final = 0.491505 1.88227e-06 Force max component initial, final = 0.296364 9.62936e-07 Final line search alpha, max atom move = 1 9.62936e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 84.99 Neigh | 0.014046 | 0.014046 | 0.014046 | 0.0 | 1.01 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 1.62 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1711 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 112798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112798 -330.4809 -330.4809 138.53082 -212.54032 251.09069 377.04209 -330.4809 0 112800 -330.48108 -330.48108 -13.772233 19.422515 10.141026 -70.880241 -330.48108 0 112900 -330.48228 -330.48228 2.3791007 2.0674676 2.5142589 2.5555757 -330.48228 0 113000 -330.48228 -330.48228 0.13821318 0.29563146 -0.064891336 0.18389941 -330.48228 0 113100 -330.48228 -330.48228 0.16234008 0.23973158 0.022486283 0.22480238 -330.48228 0 113200 -330.48228 -330.48228 -0.0029395928 -0.01322413 0.0057898641 -0.0013845124 -330.48228 0 113300 -330.48228 -330.48228 -6.5659173e-06 -9.1616511e-05 0.00010933621 -3.7417448e-05 -330.48228 0 113400 -330.48228 -330.48228 -1.7551234e-05 -1.9870666e-05 -1.7964777e-05 -1.481826e-05 -330.48228 0 113497 -330.48228 -330.48228 -4.0215221e-08 8.6002221e-08 -7.1562747e-08 -1.3508514e-07 -330.48228 0 Loop time of 0.497127 on 1 procs for 699 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 = -330.480896267 -330.482284627 -330.482284627 Force two-norm initial, final = 0.636289 4.20988e-10 Force max component initial, final = 0.466894 1.67256e-10 Final line search alpha, max atom move = 1 1.67256e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41597 | 0.41597 | 0.41597 | 0.0 | 83.68 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 3.81 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 3.08 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.12 Other | | 0.04616 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 113497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113497 -330.4418 -330.4418 154.78035 -202.06402 234.88809 431.51698 -330.4418 0 113500 -330.44204 -330.44204 149.77559 110.45342 84.895381 253.97796 -330.44204 0 113600 -330.44349 -330.44349 0.67293179 1.3125031 -0.63223803 1.3385303 -330.44349 0 113700 -330.44349 -330.44349 0.3772233 0.259247 0.56623349 0.30618941 -330.44349 0 113800 -330.44349 -330.44349 0.14684501 0.012893897 0.20423912 0.223402 -330.44349 0 113900 -330.44349 -330.44349 -0.01168727 0.0914263 -0.18537724 0.058889131 -330.44349 0 114000 -330.44349 -330.44349 0.0014826267 -0.00014502289 0.0049226348 -0.00032973173 -330.44349 0 114100 -330.44349 -330.44349 -3.7058363e-05 -3.6101045e-05 -2.9687661e-05 -4.5386383e-05 -330.44349 0 114200 -330.44349 -330.44349 -7.336571e-08 -1.1329048e-08 -1.2423741e-07 -8.4530678e-08 -330.44349 0 114243 -330.44349 -330.44349 3.9162219e-09 1.0798847e-08 4.8000532e-09 -3.8502348e-09 -330.44349 0 Loop time of 0.946589 on 1 procs for 746 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441796434 -330.443491218 -330.443491218 Force two-norm initial, final = 0.6782 3.61255e-11 Force max component initial, final = 0.534402 1.33791e-11 Final line search alpha, max atom move = 1 1.33791e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77555 | 0.77555 | 0.77555 | 0.0 | 81.93 Neigh | 0.021728 | 0.021728 | 0.021728 | 0.0 | 2.30 Comm | 0.033473 | 0.033473 | 0.033473 | 0.0 | 3.54 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.115 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 114243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114243 -330.40119 -330.40119 150.72723 -171.26294 203.03716 420.40746 -330.40119 0 114300 -330.40271 -330.40271 -1.3451015 -1.2840368 -0.091849295 -2.6594183 -330.40271 0 114400 -330.40275 -330.40275 -0.10871146 -0.58682199 -0.055990481 0.3166781 -330.40275 0 114500 -330.40275 -330.40275 -0.1203782 -0.37896296 0.016912202 0.00091615759 -330.40275 0 114600 -330.40275 -330.40275 -0.30680462 -0.30406439 -0.23769786 -0.37865162 -330.40275 0 114700 -330.40275 -330.40275 0.00087247221 0.0035202056 0.0031614456 -0.0040642346 -330.40275 0 114800 -330.40275 -330.40275 -3.6593484e-07 0.0001532124 -4.0153644e-05 -0.00011415656 -330.40275 0 114900 -330.40275 -330.40275 -1.1675521e-06 -2.9723567e-07 -2.0482323e-06 -1.1571884e-06 -330.40275 0 115000 -330.40275 -330.40275 -4.5463247e-08 -5.4726989e-07 8.4544632e-07 -4.3456618e-07 -330.40275 0 115017 -330.40275 -330.40275 1.6884456e-08 1.9974087e-08 1.7847798e-08 1.2831482e-08 -330.40275 0 Loop time of 0.929867 on 1 procs for 774 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401193296 -330.402748144 -330.402748144 Force two-norm initial, final = 0.636414 4.22202e-11 Force max component initial, final = 0.520697 2.47476e-11 Final line search alpha, max atom move = 1 2.47476e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72853 | 0.72853 | 0.72853 | 0.0 | 78.35 Neigh | 0.061517 | 0.061517 | 0.061517 | 0.0 | 6.62 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 4.18 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.10 Other | | 0.09984 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 115017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115017 -330.36366 -330.36366 138.78659 -114.27992 163.79057 366.84911 -330.36366 0 115100 -330.36482 -330.36482 -3.1677951 4.4335504 -4.5236212 -9.4133144 -330.36482 0 115200 -330.36483 -330.36483 0.17495963 -0.06282512 -0.054543798 0.64224782 -330.36483 0 115300 -330.36483 -330.36483 -0.028053475 -0.038125185 -0.00012571453 -0.045909527 -330.36483 0 115400 -330.36483 -330.36483 -9.066078e-05 0.026202296 0.0036479355 -0.030122214 -330.36483 0 115458 -330.36483 -330.36483 -4.4083547e-05 -0.00075091597 0.00087255842 -0.00025389309 -330.36483 0 Loop time of 0.477516 on 1 procs for 441 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 = -330.363657623 -330.364829502 -330.364829502 Force two-norm initial, final = 0.536105 1.46679e-06 Force max component initial, final = 0.454409 1.08085e-06 Final line search alpha, max atom move = 1 1.08085e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38823 | 0.38823 | 0.38823 | 0.0 | 81.30 Neigh | 0.036726 | 0.036726 | 0.036726 | 0.0 | 7.69 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 2.67 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.0392 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 115458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115458 -330.33296 -330.33296 121.87574 -40.108503 120.74031 284.99541 -330.33296 0 115500 -330.33366 -330.33366 23.417881 33.924407 8.730127 27.599108 -330.33366 0 115600 -330.33368 -330.33368 -0.29443053 -0.17357457 -0.28481816 -0.42489885 -330.33368 0 115700 -330.33368 -330.33368 -0.13379339 -0.30652846 0.24450044 -0.33935214 -330.33368 0 115800 -330.33368 -330.33368 0.13380228 0.021321861 0.097608822 0.28247615 -330.33368 0 115900 -330.33368 -330.33368 0.0096428201 -0.013325796 0.0014163371 0.04083792 -330.33368 0 116000 -330.33368 -330.33368 1.2912164e-06 3.986957e-05 -7.0442479e-05 3.4446558e-05 -330.33368 0 116100 -330.33368 -330.33368 2.8456901e-08 7.548177e-07 5.0091707e-07 -1.1703641e-06 -330.33368 0 116200 -330.33368 -330.33368 2.0986884e-08 1.8616883e-07 1.3469437e-08 -1.3667762e-07 -330.33368 0 116240 -330.33368 -330.33368 -1.2260899e-09 -2.6564176e-08 -6.3565817e-09 2.9242488e-08 -330.33368 0 Loop time of 0.871834 on 1 procs for 782 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 = -330.332960015 -330.333680079 -330.333680079 Force two-norm initial, final = 0.402221 5.0515e-11 Force max component initial, final = 0.353053 3.62242e-11 Final line search alpha, max atom move = 1 3.62242e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70847 | 0.70847 | 0.70847 | 0.0 | 81.26 Neigh | 0.047307 | 0.047307 | 0.047307 | 0.0 | 5.43 Comm | 0.041339 | 0.041339 | 0.041339 | 0.0 | 4.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.11 Other | | 0.0736 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 116240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116240 -330.31187 -330.31187 88.36034 12.99291 73.33171 178.7564 -330.31187 0 116300 -330.31218 -330.31218 -0.45402564 -0.17982535 -1.3546839 0.17243235 -330.31218 0 116400 -330.31218 -330.31218 -0.023647605 -0.093097791 0.18135238 -0.1591974 -330.31218 0 116500 -330.31218 -330.31218 -0.0012655788 -0.012440151 -0.033543659 0.042187074 -330.31218 0 116600 -330.31218 -330.31218 -0.0015394284 -0.00071522133 -0.0025093736 -0.0013936904 -330.31218 0 116700 -330.31218 -330.31218 -3.3007683e-06 -3.2787461e-06 -3.2944506e-06 -3.329108e-06 -330.31218 0 116757 -330.31218 -330.31218 2.2205619e-08 1.2881833e-08 2.4287385e-08 2.944764e-08 -330.31218 0 Loop time of 0.569677 on 1 procs for 517 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311874117 -330.312182724 -330.312182724 Force two-norm initial, final = 0.250806 7.86753e-11 Force max component initial, final = 0.221464 3.64831e-11 Final line search alpha, max atom move = 1 3.64831e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44946 | 0.44946 | 0.44946 | 0.0 | 78.90 Neigh | 0.034416 | 0.034416 | 0.034416 | 0.0 | 6.04 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 4.10 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.06173 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 38 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 : 116757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116757 -330.30178 -330.30178 28.209423 12.148305 21.153354 51.326611 -330.30178 0 116800 -330.30182 -330.30182 2.0463812 1.5629255 2.0512401 2.524978 -330.30182 0 116900 -330.30182 -330.30182 0.84703687 0.37159938 0.97145288 1.1980584 -330.30182 0 117000 -330.30182 -330.30182 0.1351912 0.21527154 0.06402895 0.12627311 -330.30182 0 117100 -330.30182 -330.30182 0.036432179 -0.084729911 0.10462179 0.089404655 -330.30182 0 117200 -330.30182 -330.30182 -0.0011437804 -0.01236733 0.02987407 -0.020938082 -330.30182 0 117300 -330.30182 -330.30182 0.00088678102 0.0011359209 0.00065956675 0.00086485546 -330.30182 0 117400 -330.30182 -330.30182 -4.5074933e-05 -1.0255097e-05 -1.7039742e-05 -0.00010792996 -330.30182 0 117500 -330.30182 -330.30182 3.8211093e-07 3.6502195e-07 3.8130043e-07 4.0001042e-07 -330.30182 0 117572 -330.30182 -330.30182 1.295676e-08 7.5659508e-09 1.6297571e-08 1.500676e-08 -330.30182 0 Loop time of 1.20448 on 1 procs for 815 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301776846 -330.301824697 -330.301824697 Force two-norm initial, final = 0.0763715 2.99221e-11 Force max component initial, final = 0.0635938 2.01933e-11 Final line search alpha, max atom move = 1 2.01933e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 83.87 Neigh | 0.0078235 | 0.0078235 | 0.0078235 | 0.0 | 0.65 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 3.74 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.08 Other | | 0.1403 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117572 -330.30298 -330.30298 -46.276845 -22.029377 -32.664907 -84.136252 -330.30298 0 117600 -330.30302 -330.30302 0.44347192 4.8301582 -2.786244 -0.71349845 -330.30302 0 117700 -330.30303 -330.30303 1.3105145 2.4972654 0.68562992 0.7486482 -330.30303 0 117800 -330.30303 -330.30303 1.5442877 0.1885595 1.5042877 2.9400157 -330.30303 0 117900 -330.30303 -330.30303 0.53710332 0.27771475 0.99290731 0.3406879 -330.30303 0 118000 -330.30303 -330.30303 -0.019860937 -0.006975164 -0.01769025 -0.034917397 -330.30303 0 118100 -330.30303 -330.30303 0.020815245 0.019025057 0.015603088 0.027817591 -330.30303 0 118200 -330.30303 -330.30303 0.00038017994 -4.2245607e-05 0.00043004685 0.00075273858 -330.30303 0 118300 -330.30303 -330.30303 -2.4352257e-07 3.1994306e-05 -3.3679589e-05 9.5471551e-07 -330.30303 0 118400 -330.30303 -330.30303 -1.3418151e-07 2.535008e-08 -3.2804869e-07 -9.9845903e-08 -330.30303 0 118500 -330.30303 -330.30303 9.0248165e-09 1.098588e-08 9.7037897e-09 6.3847794e-09 -330.30303 0 118534 -330.30303 -330.30303 2.2774343e-09 3.1570205e-10 3.1227736e-10 6.2043234e-09 -330.30303 0 Loop time of 1.46576 on 1 procs for 962 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302977915 -330.303029967 -330.303029967 Force two-norm initial, final = 0.118105 8.06429e-12 Force max component initial, final = 0.104247 7.68733e-12 Final line search alpha, max atom move = 1 7.68733e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2957 | 1.2957 | 1.2957 | 0.0 | 88.39 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 1.33 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 2.65 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.06 Other | | 0.1107 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 118534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118534 -330.31531 -330.31531 -109.04229 -34.024423 -83.44292 -209.65952 -330.31531 0 118600 -330.31564 -330.31564 4.435986 2.8852713 6.7522245 3.6704621 -330.31564 0 118700 -330.31564 -330.31564 0.36084663 0.36084595 0.2691981 0.45249583 -330.31564 0 118800 -330.31564 -330.31564 -0.016900069 -0.089109004 0.041110518 -0.0027017209 -330.31564 0 118900 -330.31564 -330.31564 -0.15598366 -0.10655043 -0.074522407 -0.28687812 -330.31564 0 119000 -330.31564 -330.31564 0.0021489418 0.00215529 0.0024087408 0.0018827946 -330.31564 0 119100 -330.31564 -330.31564 4.1426175e-05 2.8678361e-05 3.3661976e-05 6.1938188e-05 -330.31564 0 119200 -330.31564 -330.31564 -1.5165698e-07 -1.6396623e-07 -1.512498e-07 -1.3975491e-07 -330.31564 0 119274 -330.31564 -330.31564 -2.8194729e-09 8.5357868e-10 -6.7680518e-09 -2.5439456e-09 -330.31564 0 Loop time of 0.826863 on 1 procs for 740 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315314549 -330.315641936 -330.315641936 Force two-norm initial, final = 0.290988 9.33104e-12 Force max component initial, final = 0.259764 8.38464e-12 Final line search alpha, max atom move = 1 8.38464e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66227 | 0.66227 | 0.66227 | 0.0 | 80.09 Neigh | 0.042161 | 0.042161 | 0.042161 | 0.0 | 5.10 Comm | 0.043228 | 0.043228 | 0.043228 | 0.0 | 5.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.07836 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 119274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119274 -330.33785 -330.33785 -145.81393 5.6674343 -128.3488 -314.76042 -330.33785 0 119300 -330.33856 -330.33856 30.41777 36.027746 39.153003 16.07256 -330.33856 0 119400 -330.33862 -330.33862 1.5415198 0.69735068 2.1516277 1.7755811 -330.33862 0 119500 -330.33862 -330.33862 0.057830142 0.02535531 0.19563157 -0.047496452 -330.33862 0 119600 -330.33862 -330.33862 -0.021936462 -0.040207634 -0.066486677 0.040884926 -330.33862 0 119700 -330.33862 -330.33862 -0.0067885159 -0.0096748547 -0.0064438917 -0.0042468012 -330.33862 0 119800 -330.33862 -330.33862 8.5727168e-06 1.1335212e-05 6.4876497e-06 7.8952892e-06 -330.33862 0 119900 -330.33862 -330.33862 -4.7895526e-07 -5.043126e-07 -5.3097415e-07 -4.0157902e-07 -330.33862 0 119977 -330.33862 -330.33862 -7.5069451e-09 -3.9084903e-09 -6.7221848e-09 -1.189016e-08 -330.33862 0 Loop time of 0.543437 on 1 procs for 703 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 = -330.337850529 -330.33862015 -330.33862015 Force two-norm initial, final = 0.434131 2.62219e-11 Force max component initial, final = 0.389946 1.47309e-11 Final line search alpha, max atom move = 1 1.47309e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44408 | 0.44408 | 0.44408 | 0.0 | 81.72 Neigh | 0.024969 | 0.024969 | 0.024969 | 0.0 | 4.59 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 3.04 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.12 Other | | 0.0571 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 119977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119977 -330.36841 -330.36841 -165.26853 72.377163 -168.21585 -399.96692 -330.36841 0 120000 -330.36953 -330.36953 -11.347388 -2.6140808 -3.0902051 -28.337879 -330.36953 0 120100 -330.36969 -330.36969 -0.62660403 -1.3854424 -0.53271895 0.038349273 -330.36969 0 120200 -330.3697 -330.3697 -0.19121592 0.23851208 -1.2620353 0.44987542 -330.3697 0 120300 -330.3697 -330.3697 0.18619027 0.11179442 0.10076001 0.34601639 -330.3697 0 120400 -330.3697 -330.3697 0.26583635 0.35579868 0.1006764 0.34103396 -330.3697 0 120500 -330.3697 -330.3697 0.0010055003 0.00092830035 0.0026896404 -0.00060144002 -330.3697 0 120600 -330.3697 -330.3697 1.0126745e-05 4.4025502e-05 -1.0408586e-07 -1.3541181e-05 -330.3697 0 120700 -330.3697 -330.3697 -5.07257e-08 8.5989873e-07 -1.3291722e-06 3.1709642e-07 -330.3697 0 120800 -330.3697 -330.3697 6.8483133e-08 9.3313606e-08 9.4458658e-08 1.7677136e-08 -330.3697 0 120801 -330.3697 -330.3697 -4.2143899e-10 5.9499255e-09 -6.2740775e-09 -9.4016496e-10 -330.3697 0 Loop time of 0.983226 on 1 procs for 824 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 = -330.368413088 -330.369697272 -330.369697272 Force two-norm initial, final = 0.561046 1.58568e-11 Force max component initial, final = 0.495445 7.77115e-12 Final line search alpha, max atom move = 1 7.77115e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86772 | 0.86772 | 0.86772 | 0.0 | 88.25 Neigh | 0.023428 | 0.023428 | 0.023428 | 0.0 | 2.38 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 1.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.09 Other | | 0.07169 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 120801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120801 -330.40389 -330.40389 -180.67496 127.18299 -204.83584 -464.37203 -330.40389 0 120900 -330.40565 -330.40565 17.451739 24.192119 8.0313854 20.131712 -330.40565 0 121000 -330.40568 -330.40568 0.72609119 -0.0019587947 1.03248 1.1477523 -330.40568 0 121100 -330.40568 -330.40568 -0.30966767 0.0021389674 -0.83707075 -0.094071212 -330.40568 0 121200 -330.40568 -330.40568 -0.063462377 0.018499211 -0.10587599 -0.10301035 -330.40568 0 121300 -330.40568 -330.40568 -0.014727526 -0.013120948 -0.0037382782 -0.027323352 -330.40568 0 121400 -330.40568 -330.40568 -0.005643491 -0.0051837611 -0.0069004901 -0.0048462218 -330.40568 0 121500 -330.40568 -330.40568 -0.0030712622 -0.0036133923 -0.0035899589 -0.0020104356 -330.40568 0 121600 -330.40568 -330.40568 -8.8749817e-08 -8.1497763e-08 -7.6803025e-08 -1.0794866e-07 -330.40568 0 121679 -330.40568 -330.40568 -4.0697561e-08 -5.111614e-08 -7.283726e-08 1.860718e-09 -330.40568 0 Loop time of 1.41553 on 1 procs for 878 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403893029 -330.405678936 -330.405678936 Force two-norm initial, final = 0.665995 1.11503e-10 Force max component initial, final = 0.575147 9.02072e-11 Final line search alpha, max atom move = 1 9.02072e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 86.37 Neigh | 0.06927 | 0.06927 | 0.06927 | 0.0 | 4.89 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 2.84 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.06 Other | | 0.08246 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 124 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 : 121679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121679 -330.44048 -330.44048 -189.22908 160.49419 -236.59296 -491.58848 -330.44048 0 121700 -330.44227 -330.44227 -9.6944573 2.2696465 -34.255517 2.9024986 -330.44227 0 121800 -330.44255 -330.44255 -1.2716695 -2.8938964 2.5003379 -3.42145 -330.44255 0 121900 -330.44256 -330.44256 2.7176729 3.4595196 2.4802617 2.2132374 -330.44256 0 122000 -330.44256 -330.44256 0.0031297499 0.0086642786 0.0015029572 -0.00077798592 -330.44256 0 122100 -330.44256 -330.44256 0.001773216 -0.0015828567 0.0060711421 0.0008313625 -330.44256 0 122200 -330.44256 -330.44256 3.5433341e-07 9.291497e-07 2.2084005e-06 -2.0745499e-06 -330.44256 0 122254 -330.44256 -330.44256 7.7277536e-09 6.6758375e-09 8.7848089e-09 7.7226146e-09 -330.44256 0 Loop time of 0.73474 on 1 procs for 575 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440479461 -330.442564524 -330.442564524 Force two-norm initial, final = 0.722443 1.90678e-11 Force max component initial, final = 0.608763 1.08785e-11 Final line search alpha, max atom move = 1 1.08785e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.604 | 0.604 | 0.604 | 0.0 | 82.21 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 3.70 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 2.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.0862 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 122254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122254 -330.47311 -330.47311 -175.19851 182.87713 -257.71288 -450.7598 -330.47311 0 122300 -330.47487 -330.47487 -41.736994 -25.243315 -51.900317 -48.06735 -330.47487 0 122400 -330.475 -330.475 -1.3978433 2.2960095 0.88739924 -7.3769386 -330.475 0 122500 -330.475 -330.475 -0.33726577 -0.72789847 -0.027110675 -0.25678817 -330.475 0 122600 -330.475 -330.475 -0.14707694 -0.3163512 -0.19626292 0.07138329 -330.475 0 122700 -330.475 -330.475 0.032555441 0.029387026 0.03221255 0.036066748 -330.475 0 122800 -330.475 -330.475 -7.17703e-05 -8.0051266e-05 -0.0001018903 -3.3369336e-05 -330.475 0 122900 -330.475 -330.475 -1.0410044e-07 5.0719522e-06 4.6521955e-06 -1.0036449e-05 -330.475 0 123000 -330.475 -330.475 -2.9728485e-08 -4.823805e-08 -1.7760455e-08 -2.318695e-08 -330.475 0 123053 -330.475 -330.475 1.5336313e-08 1.253525e-09 2.3863434e-08 2.0891979e-08 -330.475 0 Loop time of 1.33418 on 1 procs for 799 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.473107894 -330.474998923 -330.474998923 Force two-norm initial, final = 0.697619 4.07363e-11 Force max component initial, final = 0.558112 2.95477e-11 Final line search alpha, max atom move = 1 2.95477e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 79.65 Neigh | 0.10909 | 0.10909 | 0.10909 | 0.0 | 8.18 Comm | 0.055877 | 0.055877 | 0.055877 | 0.0 | 4.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.06 Other | | 0.1056 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 93 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 : 123053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123053 -330.49488 -330.49488 -121.81141 202.83425 -259.44204 -308.82642 -330.49488 0 123100 -330.49591 -330.49591 -3.1479092 -4.2183003 -1.6563426 -3.5690846 -330.49591 0 123200 -330.49595 -330.49595 -0.28695119 0.00030182383 0.13327856 -0.99443396 -330.49595 0 123300 -330.49595 -330.49595 0.22276949 0.2359444 0.028105579 0.40425849 -330.49595 0 123400 -330.49595 -330.49595 0.11801335 0.034056885 0.30178005 0.018203098 -330.49595 0 123500 -330.49595 -330.49595 0.037983703 0.074350412 0.11111426 -0.071513561 -330.49595 0 123600 -330.49595 -330.49595 -0.0041551929 0.004767685 -0.061522908 0.044289644 -330.49595 0 123700 -330.49595 -330.49595 0.010898356 0.136834 0.060961182 -0.16510011 -330.49595 0 123800 -330.49595 -330.49595 -0.0036595339 0.01417282 -0.016964691 -0.0081867306 -330.49595 0 123900 -330.49595 -330.49595 -3.5125869e-05 0.0010120789 -0.00094006904 -0.00017738752 -330.49595 0 123921 -330.49595 -330.49595 0.00085470952 0.00094727005 0.00081517576 0.00080168274 -330.49595 0 Loop time of 1.47869 on 1 procs for 868 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.494879894 -330.495948771 -330.495948771 Force two-norm initial, final = 0.568902 1.85517e-06 Force max component initial, final = 0.382317 1.17212e-06 Final line search alpha, max atom move = 1 1.17212e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1821 | 1.1821 | 1.1821 | 0.0 | 79.95 Neigh | 0.063905 | 0.063905 | 0.063905 | 0.0 | 4.32 Comm | 0.037706 | 0.037706 | 0.037706 | 0.0 | 2.55 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1938 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123921 -330.49798 -330.49798 -23.859903 220.45514 -235.19083 -56.844014 -330.49798 0 124000 -330.49819 -330.49819 0.043782205 4.3176721 -4.0083926 -0.1779328 -330.49819 0 124100 -330.49819 -330.49819 2.0763414 2.8820069 -0.61009487 3.9571122 -330.49819 0 124200 -330.49819 -330.49819 0.84162072 -0.75977771 1.1536596 2.1309803 -330.49819 0 124300 -330.4982 -330.4982 1.1136128 1.1818517 1.308808 0.85017883 -330.4982 0 124400 -330.4982 -330.4982 -0.26856801 -0.23075076 -0.64202231 0.067069032 -330.4982 0 124500 -330.4982 -330.4982 -0.34629629 -0.4633055 -0.007009576 -0.5685738 -330.4982 0 124600 -330.4982 -330.4982 -0.12951656 -0.41777449 -0.14058444 0.16980927 -330.4982 0 124695 -330.4982 -330.4982 0.010616814 0.011236451 0.0073073945 0.013306596 -330.4982 0 Loop time of 1.34211 on 1 procs for 774 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497975841 -330.498196967 -330.498196967 Force two-norm initial, final = 0.406924 3.82871e-05 Force max component initial, final = 0.291125 1.64716e-05 Final line search alpha, max atom move = 1 1.64716e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 85.01 Neigh | 0.086806 | 0.086806 | 0.086806 | 0.0 | 6.47 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 1.55 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.09258 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 124695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124695 -330.47603 -330.47603 119.00541 254.90244 -202.02792 304.14172 -330.47603 0 124700 -330.47661 -330.47661 -113.26559 -282.9398 -300.35156 243.49459 -330.47661 0 124800 -330.477 -330.477 2.8876492 9.1294611 -9.8984047 9.4318911 -330.477 0 124900 -330.477 -330.477 0.98513261 0.048017227 1.2580867 1.6492938 -330.477 0 125000 -330.477 -330.477 0.35824687 0.0024679017 0.78447866 0.28779405 -330.477 0 125100 -330.477 -330.477 0.087462398 0.0420617 0.078532895 0.1417926 -330.477 0 125200 -330.477 -330.477 -0.00720932 0.018482854 -0.0077177902 -0.032393024 -330.477 0 125300 -330.477 -330.477 -2.3085446e-05 2.307454e-05 -2.56549e-06 -8.9765388e-05 -330.477 0 125400 -330.477 -330.477 -4.3892948e-07 -4.5607479e-07 -4.5542118e-07 -4.0529247e-07 -330.477 0 125500 -330.477 -330.477 3.1091463e-08 1.081978e-07 1.1973094e-07 -1.3465436e-07 -330.477 0 125568 -330.477 -330.477 -4.3779729e-08 -5.8965782e-08 -4.4956323e-08 -2.7417081e-08 -330.477 0 Loop time of 0.645892 on 1 procs for 873 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 = -330.476029852 -330.477003657 -330.477003657 Force two-norm initial, final = 0.561763 1.01719e-10 Force max component initial, final = 0.376465 7.29783e-11 Final line search alpha, max atom move = 1 7.29783e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55083 | 0.55083 | 0.55083 | 0.0 | 85.28 Neigh | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.83 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.90 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.05712 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 125568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125568 -330.42379 -330.42379 339.47942 326.87032 -163.4023 854.97025 -330.42379 0 125600 -330.42905 -330.42905 -72.844631 -105.68311 61.452508 -174.30329 -330.42905 0 125700 -330.42932 -330.42932 3.9667772 3.8448817 4.2758235 3.7796263 -330.42932 0 125800 -330.42936 -330.42936 1.2486899 1.4922851 1.4373823 0.81640225 -330.42936 0 125900 -330.42936 -330.42936 0.46153405 0.81190179 0.62292629 -0.050225924 -330.42936 0 126000 -330.42936 -330.42936 -0.27368796 -0.28545846 -0.32791752 -0.2076879 -330.42936 0 126100 -330.42936 -330.42936 0.015955925 0.018141916 -0.011694245 0.041420103 -330.42936 0 126200 -330.42936 -330.42936 -0.00099002873 0.010374358 0.0078069536 -0.021151398 -330.42936 0 126300 -330.42936 -330.42936 8.4090972e-08 1.7623776e-05 2.4770455e-05 -4.2141958e-05 -330.42936 0 126400 -330.42936 -330.42936 -5.7735824e-08 1.3439464e-09 -5.7727051e-08 -1.1682437e-07 -330.42936 0 126447 -330.42936 -330.42936 3.065225e-09 5.3931774e-09 -3.8791704e-10 4.1904147e-09 -330.42936 0 Loop time of 1.18737 on 1 procs for 879 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.42378631 -330.42936026 -330.42936026 Force two-norm initial, final = 1.18859 1.00948e-11 Force max component initial, final = 1.05838 6.67741e-12 Final line search alpha, max atom move = 1 6.67741e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99828 | 0.99828 | 0.99828 | 0.0 | 84.08 Neigh | 0.03477 | 0.03477 | 0.03477 | 0.0 | 2.93 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 1.93 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.08 Other | | 0.1302 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 126447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126447 -330.34751 -330.34751 467.33123 299.47025 -117.8056 1220.329 -330.34751 0 126500 -330.35764 -330.35764 0.14659278 -7.1771031 1.3563871 6.2604944 -330.35764 0 126600 -330.35786 -330.35786 5.3354529 4.7945225 3.8187181 7.3931182 -330.35786 0 126700 -330.35786 -330.35786 -1.2927854 -1.5423425 -1.2578616 -1.078152 -330.35786 0 126800 -330.35786 -330.35786 0.03343263 -0.46392115 0.45297001 0.11124903 -330.35786 0 126900 -330.35786 -330.35786 -0.016251677 0.011054674 -0.0094077629 -0.050401942 -330.35786 0 127000 -330.35786 -330.35786 -0.017029687 -0.020221567 -0.014629189 -0.016238306 -330.35786 0 127100 -330.35786 -330.35786 -0.00073065529 -0.0029903902 -0.00053828555 0.0013367099 -330.35786 0 127200 -330.35786 -330.35786 -3.7929406e-05 -2.8145919e-05 -5.4040988e-05 -3.160131e-05 -330.35786 0 127300 -330.35786 -330.35786 1.097419e-07 1.1647817e-07 8.7131666e-08 1.2561586e-07 -330.35786 0 127373 -330.35786 -330.35786 -6.4181376e-09 -4.0821107e-09 -1.1535621e-08 -3.6366814e-09 -330.35786 0 Loop time of 0.983404 on 1 procs for 926 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347505277 -330.357863107 -330.357863107 Force two-norm initial, final = 1.61918 2.03174e-11 Force max component initial, final = 1.51104 1.42918e-11 Final line search alpha, max atom move = 1 1.42918e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81973 | 0.81973 | 0.81973 | 0.0 | 83.36 Neigh | 0.031472 | 0.031472 | 0.031472 | 0.0 | 3.20 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 4.70 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.11 Other | | 0.08464 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 127373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127373 -330.2569 -330.2569 515.85073 221.84435 -71.772211 1397.48 -330.2569 0 127400 -330.26924 -330.26924 60.253212 -35.064571 212.1376 3.6866126 -330.26924 0 127500 -330.2699 -330.2699 0.55582982 4.5266829 -18.429622 15.570429 -330.2699 0 127600 -330.26991 -330.26991 -0.14399829 -1.0515076 -2.2843749 2.9038876 -330.26991 0 127700 -330.26991 -330.26991 -0.062353516 -0.2573411 0.25013303 -0.17985248 -330.26991 0 127800 -330.26991 -330.26991 0.00061152355 -0.014254827 0.012947267 0.0031421302 -330.26991 0 127900 -330.26991 -330.26991 3.4397442e-06 -1.6741767e-05 2.3965005e-05 3.0959943e-06 -330.26991 0 128000 -330.26991 -330.26991 1.2590641e-08 -2.7266351e-08 5.8922733e-08 6.1155398e-09 -330.26991 0 128017 -330.26991 -330.26991 1.6062453e-08 1.5885426e-08 2.1535853e-08 1.076608e-08 -330.26991 0 Loop time of 0.776626 on 1 procs for 644 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.25689546 -330.269909823 -330.269909823 Force two-norm initial, final = 1.82119 4.46373e-11 Force max component initial, final = 1.73095 2.66882e-11 Final line search alpha, max atom move = 1 2.66882e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64429 | 0.64429 | 0.64429 | 0.0 | 82.96 Neigh | 0.048102 | 0.048102 | 0.048102 | 0.0 | 6.19 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 2.70 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.06227 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 107 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 : 128017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128017 -330.15965 -330.15965 530.08059 148.58432 -28.726574 1470.384 -330.15965 0 128100 -330.17352 -330.17352 -2.2913718 -0.34126429 -1.8423233 -4.6905279 -330.17352 0 128200 -330.17359 -330.17359 5.3187271 14.583334 0.91741745 0.45542935 -330.17359 0 128300 -330.17359 -330.17359 1.3030177 4.0492231 0.050548976 -0.19071881 -330.17359 0 128400 -330.17359 -330.17359 0.79092409 0.34051196 1.1832263 0.84903401 -330.17359 0 128500 -330.17359 -330.17359 0.31894018 0.3434429 0.0035029124 0.60987472 -330.17359 0 128600 -330.17359 -330.17359 0.23750935 0.21771391 0.19159038 0.30322377 -330.17359 0 128700 -330.17359 -330.17359 0.19974464 0.11216509 0.38921711 0.097851716 -330.17359 0 128800 -330.17359 -330.17359 -0.012331968 0.020680608 0.0084874197 -0.066163931 -330.17359 0 128900 -330.17359 -330.17359 -5.7857132e-05 0.00080061365 -0.00062159077 -0.00035259428 -330.17359 0 128908 -330.17359 -330.17359 0.002235593 0.0044414045 0.00076752348 0.0014978511 -330.17359 0 Loop time of 1.46913 on 1 procs for 891 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.159654225 -330.173588778 -330.173588778 Force two-norm initial, final = 1.90126 6.01377e-06 Force max component initial, final = 1.8219 5.50651e-06 Final line search alpha, max atom move = 1 5.50651e-06 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 84.83 Neigh | 0.074198 | 0.074198 | 0.074198 | 0.0 | 5.05 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 2.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.07 Other | | 0.1097 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 105 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 : 128908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128908 -330.06259 -330.06259 525.99196 94.980215 6.8203131 1476.1753 -330.06259 0 129000 -330.07601 -330.07601 31.534742 45.495733 37.930912 11.177581 -330.07601 0 129100 -330.07616 -330.07616 5.1690725 4.2152721 -2.5278861 13.819832 -330.07616 0 129200 -330.07616 -330.07616 -0.38429655 -0.10429458 -0.5277824 -0.52081269 -330.07616 0 129300 -330.07616 -330.07616 -0.052462865 0.049244162 -0.10244327 -0.10418949 -330.07616 0 129400 -330.07616 -330.07616 -0.0015718957 8.5830033e-06 -0.014836118 0.010111847 -330.07616 0 129500 -330.07616 -330.07616 -9.101334e-05 -8.2585983e-05 2.7600498e-05 -0.00021805454 -330.07616 0 129600 -330.07616 -330.07616 -0.00022419626 -0.00045460824 9.0597762e-06 -0.00022704032 -330.07616 0 129700 -330.07616 -330.07616 -1.5820184e-08 6.4051144e-08 -1.22822e-07 1.1310307e-08 -330.07616 0 129744 -330.07616 -330.07616 -1.1919986e-08 -4.9187257e-09 -1.8267076e-08 -1.2574158e-08 -330.07616 0 Loop time of 1.31649 on 1 procs for 836 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062588082 -330.076163544 -330.076163544 Force two-norm initial, final = 1.90215 2.88897e-11 Force max component initial, final = 1.82976 2.26518e-11 Final line search alpha, max atom move = 1 2.26518e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 84.42 Neigh | 0.073024 | 0.073024 | 0.073024 | 0.0 | 5.55 Comm | 0.040809 | 0.040809 | 0.040809 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.09027 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129744 -329.97093 -329.97093 503.74231 55.345752 30.168206 1425.713 -329.97093 0 129800 -329.98296 -329.98296 4.4453897 12.296965 13.535862 -12.496657 -329.98296 0 129900 -329.98318 -329.98318 3.4929262 2.8255971 7.6985768 -0.045395412 -329.98318 0 130000 -329.98319 -329.98319 0.53665163 -0.65501544 0.26055496 2.0044154 -329.98319 0 130100 -329.98319 -329.98319 0.1496324 0.16140045 0.14943694 0.13805982 -329.98319 0 130200 -329.98319 -329.98319 0.022182076 -0.074786785 0.10210061 0.039232406 -329.98319 0 130300 -329.98319 -329.98319 0.020648696 -0.020691355 0.014629753 0.068007689 -329.98319 0 130340 -329.98319 -329.98319 0.030861444 0.073672792 0.027612398 -0.0087008595 -329.98319 0 Loop time of 0.523712 on 1 procs for 596 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 = -329.97093355 -329.983186691 -329.983186691 Force two-norm initial, final = 1.83396 0.000100277 Force max component initial, final = 1.76791 9.14105e-05 Final line search alpha, max atom move = 1 9.14105e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42336 | 0.42336 | 0.42336 | 0.0 | 80.84 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 7.75 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.04336 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130340 -329.88779 -329.88779 462.25637 20.088114 40.817371 1325.8636 -329.88779 0 130400 -329.8979 -329.8979 -16.010097 -24.875036 -18.380606 -4.7746485 -329.8979 0 130500 -329.89809 -329.89809 -0.18995763 0.06627846 0.14329913 -0.77945048 -329.89809 0 130600 -329.89809 -329.89809 -0.14956959 0.11323023 -0.42332732 -0.13861168 -329.89809 0 130700 -329.89809 -329.89809 -0.1894834 -0.059500499 -0.12926968 -0.37968001 -329.89809 0 130800 -329.89809 -329.89809 0.00099376745 0.012743957 -0.001062346 -0.0087003083 -329.89809 0 130900 -329.89809 -329.89809 0.00076976706 0.0069220578 -0.0060061058 0.0013933491 -329.89809 0 131000 -329.89809 -329.89809 -0.001401703 -0.002561247 -0.0027606593 0.0011167972 -329.89809 0 131100 -329.89809 -329.89809 -1.5966484e-07 5.4082362e-07 -1.2153667e-07 -8.9828149e-07 -329.89809 0 131200 -329.89809 -329.89809 -1.0209615e-07 -1.2366905e-07 -9.6527403e-08 -8.6091995e-08 -329.89809 0 131300 -329.89809 -329.89809 -1.7502961e-11 3.9589738e-10 1.6133813e-09 -2.0617876e-09 -329.89809 0 131345 -329.89809 -329.89809 1.4725333e-09 2.0093542e-09 1.9124512e-10 2.2170007e-09 -329.89809 0 Loop time of 1.00794 on 1 procs for 1005 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 = -329.887786701 -329.898094248 -329.898094248 Force two-norm initial, final = 1.70387 3.93997e-12 Force max component initial, final = 1.64474 2.74977e-12 Final line search alpha, max atom move = 1 2.74977e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82661 | 0.82661 | 0.82661 | 0.0 | 82.01 Neigh | 0.039518 | 0.039518 | 0.039518 | 0.0 | 3.92 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 2.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.10 Other | | 0.112 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131345 -329.81431 -329.81431 404.71188 -15.788116 41.366382 1188.5574 -329.81431 0 131400 -329.8222 -329.8222 -14.756173 -51.054837 -15.513338 22.299656 -329.8222 0 131500 -329.82242 -329.82242 -0.69773041 1.4555026 -3.3777234 -0.17097053 -329.82242 0 131600 -329.82242 -329.82242 -1.4257789 -0.88005735 -2.812264 -0.58501518 -329.82242 0 131700 -329.82242 -329.82242 0.067054934 0.070130612 0.028921293 0.1021129 -329.82242 0 131800 -329.82242 -329.82242 0.036349371 0.03676803 0.031831454 0.04044863 -329.82242 0 131900 -329.82242 -329.82242 -1.2724991e-05 -3.9739842e-05 -5.4143915e-05 5.5708784e-05 -329.82242 0 132000 -329.82242 -329.82242 -6.0521572e-07 -4.5791027e-07 -7.860503e-07 -5.7168658e-07 -329.82242 0 132013 -329.82242 -329.82242 -6.0311155e-09 -6.2172813e-08 4.762234e-08 -3.542874e-09 -329.82242 0 Loop time of 0.975361 on 1 procs for 668 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.81430974 -329.822423852 -329.822423852 Force two-norm initial, final = 1.52691 6.6812e-10 Force max component initial, final = 1.47495 1.64378e-10 Final line search alpha, max atom move = 1 1.64378e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81643 | 0.81643 | 0.81643 | 0.0 | 83.71 Neigh | 0.053677 | 0.053677 | 0.053677 | 0.0 | 5.50 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 3.33 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.07193 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 132013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132013 -329.75054 -329.75054 340.47226 -45.187055 37.120818 1029.483 -329.75054 0 132100 -329.75651 -329.75651 -63.623816 -126.20558 3.3864794 -68.052348 -329.75651 0 132200 -329.75655 -329.75655 -2.5944191 -5.4891303 0.030255707 -2.3243828 -329.75655 0 132300 -329.75655 -329.75655 -0.27092242 0.22907591 -0.74583994 -0.29600322 -329.75655 0 132400 -329.75655 -329.75655 -0.043328336 -0.03737872 -0.075688514 -0.016917773 -329.75655 0 132500 -329.75655 -329.75655 -0.038683692 -0.023748234 -0.039350272 -0.052952571 -329.75655 0 132600 -329.75655 -329.75655 -0.021507351 0.050831487 -0.061041206 -0.054312334 -329.75655 0 132700 -329.75655 -329.75655 -0.0079987962 -0.0049434878 -0.01046806 -0.0085848412 -329.75655 0 132800 -329.75655 -329.75655 -1.1203354e-05 2.4822573e-05 -7.6125122e-05 1.7692486e-05 -329.75655 0 132886 -329.75655 -329.75655 -1.5592798e-06 -6.7392667e-07 -9.2865893e-07 -3.0752538e-06 -329.75655 0 Loop time of 0.914526 on 1 procs for 873 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750541353 -329.756550372 -329.756550372 Force two-norm initial, final = 1.32332 5.32736e-09 Force max component initial, final = 1.27797 3.81711e-09 Final line search alpha, max atom move = 1 3.81711e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76632 | 0.76632 | 0.76632 | 0.0 | 83.79 Neigh | 0.029693 | 0.029693 | 0.029693 | 0.0 | 3.25 Comm | 0.032663 | 0.032663 | 0.032663 | 0.0 | 3.57 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.08493 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 132886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132886 -329.69632 -329.69632 277.45977 -59.889624 31.464693 860.80425 -329.69632 0 132900 -329.70003 -329.70003 36.99766 38.57561 19.43524 52.98213 -329.70003 0 133000 -329.70049 -329.70049 -6.2731905 0.70824943 -10.601144 -8.9266773 -329.70049 0 133100 -329.7005 -329.7005 0.075970009 -0.65901019 -0.34489223 1.2318125 -329.7005 0 133200 -329.7005 -329.7005 0.087663015 0.090157477 0.073265664 0.099565905 -329.7005 0 133300 -329.7005 -329.7005 0.00019229011 -0.00087664492 0.0018343363 -0.00038082104 -329.7005 0 133400 -329.7005 -329.7005 0.00011488715 0.00030018969 0.00013523346 -9.0761703e-05 -329.7005 0 133407 -329.7005 -329.7005 -5.6379031e-06 -0.00012865091 0.00010110593 1.0631275e-05 -329.7005 0 Loop time of 0.581248 on 1 procs for 521 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.696322662 -329.70050051 -329.70050051 Force two-norm initial, final = 1.10785 2.04923e-07 Force max component initial, final = 1.06888 1.59807e-07 Final line search alpha, max atom move = 1 1.59807e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4179 | 0.4179 | 0.4179 | 0.0 | 71.90 Neigh | 0.092943 | 0.092943 | 0.092943 | 0.0 | 15.99 Comm | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.05656 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 133407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133407 -329.65168 -329.65168 218.77079 -57.44718 24.505007 689.25455 -329.65168 0 133500 -329.65436 -329.65436 6.2569184 18.071931 -6.9815819 7.6804061 -329.65436 0 133600 -329.65437 -329.65437 2.5979546 2.158561 3.7684181 1.8668848 -329.65437 0 133700 -329.65437 -329.65437 0.093494635 0.1087955 0.1545831 0.017105304 -329.65437 0 133800 -329.65437 -329.65437 0.044315435 0.031790695 0.0332648 0.067890811 -329.65437 0 133900 -329.65437 -329.65437 0.00024267734 0.00022300104 0.00025478538 0.00025024558 -329.65437 0 133929 -329.65437 -329.65437 3.0188064e-07 1.1515772e-06 1.5175332e-06 -1.7634685e-06 -329.65437 0 Loop time of 0.416829 on 1 procs for 522 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 = -329.651684538 -329.654367797 -329.654367797 Force two-norm initial, final = 0.887891 8.12662e-09 Force max component initial, final = 0.856063 2.1901e-09 Final line search alpha, max atom move = 1 2.1901e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33956 | 0.33956 | 0.33956 | 0.0 | 81.46 Neigh | 0.028186 | 0.028186 | 0.028186 | 0.0 | 6.76 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 3.10 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.11 Other | | 0.03561 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 133929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133929 -329.61695 -329.61695 166.54105 -36.502753 16.544563 519.58133 -329.61695 0 134000 -329.61848 -329.61848 14.125104 2.7512877 19.576262 20.047763 -329.61848 0 134100 -329.61849 -329.61849 0.42282351 -0.011012941 0.48188729 0.79759619 -329.61849 0 134200 -329.61849 -329.61849 -0.072534484 0.14926726 0.038325242 -0.40519595 -329.61849 0 134300 -329.61849 -329.61849 0.26231657 0.37707134 0.23777332 0.17210503 -329.61849 0 134400 -329.61849 -329.61849 2.8569047e-05 0.00060017039 0.00011943382 -0.00063389707 -329.61849 0 134500 -329.61849 -329.61849 -8.3480035e-06 -9.5257786e-06 2.1821237e-06 -1.7700356e-05 -329.61849 0 134600 -329.61849 -329.61849 -2.4656764e-06 -7.6122341e-06 4.7877529e-06 -4.5725482e-06 -329.61849 0 134700 -329.61849 -329.61849 -2.4375282e-08 2.9011406e-08 4.5461066e-08 -1.4759832e-07 -329.61849 0 134800 -329.61849 -329.61849 1.1674325e-09 1.8194287e-09 1.1626183e-09 5.2025046e-10 -329.61849 0 134804 -329.61849 -329.61849 9.7485608e-10 -7.3454014e-10 2.3291013e-09 1.3300071e-09 -329.61849 0 Loop time of 0.985217 on 1 procs for 875 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 = -329.616951966 -329.618491721 -329.618491721 Force two-norm initial, final = 0.66871 5.3185e-12 Force max component initial, final = 0.645449 2.89369e-12 Final line search alpha, max atom move = 1 2.89369e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82165 | 0.82165 | 0.82165 | 0.0 | 83.40 Neigh | 0.026598 | 0.026598 | 0.026598 | 0.0 | 2.70 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 3.37 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.08 Other | | 0.1028 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 71 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 : 134804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134804 -329.59282 -329.59282 118.87139 -4.9993094 8.8561298 352.75736 -329.59282 0 134900 -329.59354 -329.59354 0.40233096 -3.229411 4.6156279 -0.179224 -329.59354 0 135000 -329.59355 -329.59355 0.042990241 0.13581204 0.080807933 -0.087649244 -329.59355 0 135100 -329.59355 -329.59355 0.02759998 0.019274651 0.045384113 0.018141177 -329.59355 0 Loop time of 0.233348 on 1 procs for 296 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 = -329.592819772 -329.59354527 -329.59354527 Force two-norm initial, final = 0.453116 6.86872e-05 Force max component initial, final = 0.438277 5.63927e-05 Final line search alpha, max atom move = 1 5.63927e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18716 | 0.18716 | 0.18716 | 0.0 | 80.20 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 7.50 Comm | 0.007513 | 0.007513 | 0.007513 | 0.0 | 3.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.14 Other | | 0.02082 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 135100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135100 -329.58015 -329.58015 66.840026 13.242637 3.1216953 184.15575 -329.58015 0 135200 -329.58036 -329.58036 -2.1537809 -1.0324398 -2.5582188 -2.8706841 -329.58036 0 135300 -329.58036 -329.58036 -0.99688643 -1.5372797 -0.73080776 -0.72257178 -329.58036 0 135400 -329.58036 -329.58036 -0.12290613 -0.25223634 -0.16800995 0.051527906 -329.58036 0 135500 -329.58036 -329.58036 0.015734773 0.046751406 -0.049732215 0.050185127 -329.58036 0 135600 -329.58036 -329.58036 -0.002308405 0.0035950613 -0.022487753 0.011967477 -329.58036 0 135700 -329.58036 -329.58036 0.0006880365 0.00096318255 0.00052428098 0.00057664598 -329.58036 0 135800 -329.58036 -329.58036 -2.1777641e-05 4.3434753e-06 -3.2006464e-05 -3.7669935e-05 -329.58036 0 135899 -329.58036 -329.58036 -7.2345687e-09 -7.5347158e-09 8.9825626e-09 -2.3151553e-08 -329.58036 0 Loop time of 0.630155 on 1 procs for 799 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 = -329.580149301 -329.580360685 -329.580360685 Force two-norm initial, final = 0.237491 3.55319e-11 Force max component initial, final = 0.228826 2.87674e-11 Final line search alpha, max atom move = 1 2.87674e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 83.84 Neigh | 0.013274 | 0.013274 | 0.013274 | 0.0 | 2.11 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 3.01 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.12 Other | | 0.06872 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 135899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135899 -329.57947 -329.57947 4.158756 2.3009007 -0.91793906 11.093306 -329.57947 0 135900 -329.57947 -329.57947 -12.429954 -11.298942 -11.574473 -14.416447 -329.57947 0 136000 -329.57948 -329.57948 -2.4761309 -1.0798312 -2.9004194 -3.448142 -329.57948 0 136100 -329.57948 -329.57948 0.036134529 -0.61247763 0.52110848 0.19977274 -329.57948 0 136200 -329.57948 -329.57948 0.048260021 0.042686216 0.062114526 0.039979322 -329.57948 0 136300 -329.57948 -329.57948 2.929034e-06 0.00012914821 -2.240485e-05 -9.7956253e-05 -329.57948 0 136340 -329.57948 -329.57948 -1.6098313e-06 -1.6735217e-06 -1.0733201e-06 -2.0826521e-06 -329.57948 0 Loop time of 0.367016 on 1 procs for 441 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.579465903 -329.579480392 -329.579480392 Force two-norm initial, final = 0.0213467 5.1357e-09 Force max component initial, final = 0.013785 2.588e-09 Final line search alpha, max atom move = 1 2.588e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3134 | 0.3134 | 0.3134 | 0.0 | 85.39 Neigh | 0.00423 | 0.00423 | 0.00423 | 0.0 | 1.15 Comm | 0.0095935 | 0.0095935 | 0.0095935 | 0.0 | 2.61 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.11 Other | | 0.0393 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 10 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 : 136340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136340 -329.59079 -329.59079 -58.17497 -12.275221 -4.7954348 -157.45425 -329.59079 0 136400 -329.59095 -329.59095 -1.2575819 -3.181148 -2.2774838 1.685886 -329.59095 0 136500 -329.59095 -329.59095 0.62803129 0.38036213 1.6049023 -0.1011706 -329.59095 0 136600 -329.59095 -329.59095 0.003959499 0.0031544005 -0.041173536 0.049897633 -329.59095 0 136700 -329.59095 -329.59095 -0.10075096 -0.016732413 0.053997782 -0.33951824 -329.59095 0 136793 -329.59095 -329.59095 -0.0011847899 0.002715159 -0.0049876874 -0.0012818411 -329.59095 0 Loop time of 0.450775 on 1 procs for 453 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.590789571 -329.590951555 -329.590951555 Force two-norm initial, final = 0.203255 9.02124e-06 Force max component initial, final = 0.19566 6.19757e-06 Final line search alpha, max atom move = 1 6.19757e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3634 | 0.3634 | 0.3634 | 0.0 | 80.62 Neigh | 0.008625 | 0.008625 | 0.008625 | 0.0 | 1.91 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 5.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.05524 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 136793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136793 -329.61371 -329.61371 -107.54321 0.016122073 -10.228952 -312.41679 -329.61371 0 136800 -329.6142 -329.6142 -9.8288721 -15.441519 -0.72902502 -13.316072 -329.6142 0 136900 -329.61432 -329.61432 7.4236599 7.393865 8.8246887 6.0524261 -329.61432 0 137000 -329.61432 -329.61432 -0.45398305 -0.55837786 0.15500455 -0.95857582 -329.61432 0 137100 -329.61432 -329.61432 -0.16658119 -0.057585131 -0.34560697 -0.09655147 -329.61432 0 137200 -329.61432 -329.61432 -0.21732402 -0.20092178 -0.23648618 -0.2145641 -329.61432 0 137300 -329.61432 -329.61432 -0.00054900804 -0.00049832316 -0.00048109696 -0.00066760399 -329.61432 0 137386 -329.61432 -329.61432 3.6622657e-06 3.9797008e-06 3.9841629e-06 3.0229333e-06 -329.61432 0 Loop time of 0.661676 on 1 procs for 593 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.613709709 -329.614322514 -329.614322514 Force two-norm initial, final = 0.401456 1.39141e-08 Force max component initial, final = 0.388203 4.95014e-09 Final line search alpha, max atom move = 1 4.95014e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53162 | 0.53162 | 0.53162 | 0.0 | 80.35 Neigh | 0.03248 | 0.03248 | 0.03248 | 0.0 | 4.91 Comm | 0.030158 | 0.030158 | 0.030158 | 0.0 | 4.56 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.08 Other | | 0.06678 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 55 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 : 137386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137386 -329.64749 -329.64749 -148.66453 29.132295 -17.440111 -457.68577 -329.64749 0 137400 -329.64869 -329.64869 10.031065 53.560911 0.52450116 -23.992216 -329.64869 0 137500 -329.64882 -329.64882 18.824514 1.1944964 24.366038 30.913009 -329.64882 0 137600 -329.64882 -329.64882 1.4230725 1.7908114 -0.87056688 3.348973 -329.64882 0 137700 -329.64882 -329.64882 0.043679031 0.055770056 -0.018714895 0.093981933 -329.64882 0 137800 -329.64882 -329.64882 0.0008900285 0.016494634 0.011479487 -0.025304036 -329.64882 0 137839 -329.64882 -329.64882 6.4648081e-06 0.00081742045 -0.0015643908 0.0007663648 -329.64882 0 Loop time of 0.325845 on 1 procs for 453 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 = -329.647492772 -329.648823486 -329.648823486 Force two-norm initial, final = 0.589135 2.64201e-06 Force max component initial, final = 0.568653 1.94344e-06 Final line search alpha, max atom move = 1 1.94344e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26833 | 0.26833 | 0.26833 | 0.0 | 82.35 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 5.48 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 3.09 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.11 Other | | 0.02913 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 137839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137839 -329.69153 -329.69153 -192.43166 49.564329 -24.919668 -601.93963 -329.69153 0 137900 -329.69382 -329.69382 14.570769 8.5604482 20.46058 14.691279 -329.69382 0 138000 -329.69387 -329.69387 -3.9679889 -3.8167494 -4.6378822 -3.4493352 -329.69387 0 138100 -329.69387 -329.69387 0.68787651 1.4188986 -0.0078839688 0.65261495 -329.69387 0 138200 -329.69387 -329.69387 -0.25171417 0.98780772 -1.1680043 -0.5749459 -329.69387 0 138300 -329.69387 -329.69387 -0.27905992 -0.24612986 -0.23227687 -0.35877302 -329.69387 0 138400 -329.69387 -329.69387 -0.041303558 0.074271065 -0.050325425 -0.14785632 -329.69387 0 138500 -329.69387 -329.69387 -0.033307711 -0.035567435 -0.067145929 0.0027902317 -329.69387 0 138600 -329.69387 -329.69387 0.0039452522 0.12985633 -0.082271683 -0.035748894 -329.69387 0 138700 -329.69387 -329.69387 -0.00042778932 -0.0004390151 -0.00041374012 -0.00043061274 -329.69387 0 138745 -329.69387 -329.69387 2.41635e-05 6.1295628e-05 1.6924527e-05 -5.7296554e-06 -329.69387 0 Loop time of 0.867685 on 1 procs for 906 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.691527668 -329.693870213 -329.693870213 Force two-norm initial, final = 0.775603 9.18318e-08 Force max component initial, final = 0.747775 7.61246e-08 Final line search alpha, max atom move = 1 7.61246e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71249 | 0.71249 | 0.71249 | 0.0 | 82.11 Neigh | 0.042657 | 0.042657 | 0.042657 | 0.0 | 4.92 Comm | 0.04264 | 0.04264 | 0.04264 | 0.0 | 4.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.11 Other | | 0.06881 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 138745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138745 -329.74568 -329.74568 -242.74376 51.134114 -31.137545 -748.22785 -329.74568 0 138800 -329.74928 -329.74928 -2.203756 -28.374662 9.1300413 12.633353 -329.74928 0 138900 -329.74936 -329.74936 3.2749425 1.9644656 4.4182734 3.4420885 -329.74936 0 139000 -329.74936 -329.74936 0.77211095 1.2312684 0.24273675 0.84232773 -329.74936 0 139100 -329.74936 -329.74936 0.030534675 0.035965639 0.031416355 0.024222031 -329.74936 0 139200 -329.74936 -329.74936 -0.064357465 -0.003964174 -0.13311343 -0.055994794 -329.74936 0 139300 -329.74936 -329.74936 1.4043971e-05 -0.00030140539 0.00026918591 7.435139e-05 -329.74936 0 139400 -329.74936 -329.74936 -3.607772e-08 -8.1502526e-06 -8.774545e-06 1.6816564e-05 -329.74936 0 139500 -329.74936 -329.74936 3.9905234e-08 -1.7104116e-07 2.8788031e-07 2.8765542e-09 -329.74936 0 139585 -329.74936 -329.74936 -4.2249952e-09 -8.7434854e-09 -1.95032e-08 1.55717e-08 -329.74936 0 Loop time of 0.723075 on 1 procs for 840 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 = -329.745675835 -329.749363689 -329.749363689 Force two-norm initial, final = 0.9627 3.61939e-11 Force max component initial, final = 0.929334 2.42191e-11 Final line search alpha, max atom move = 1 2.42191e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59468 | 0.59468 | 0.59468 | 0.0 | 82.24 Neigh | 0.036178 | 0.036178 | 0.036178 | 0.0 | 5.00 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 4.74 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.11 Other | | 0.05702 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139585 -329.81028 -329.81028 -297.255 36.317398 -35.504094 -892.5783 -329.81028 0 139600 -329.81506 -329.81506 -30.543227 -23.80513 -48.203271 -19.621278 -329.81506 0 139700 -329.81563 -329.81563 -0.28335741 0.98745243 -0.61445506 -1.2230696 -329.81563 0 139800 -329.81564 -329.81564 -0.57983518 -1.5460609 -0.0017082647 -0.19173637 -329.81564 0 139900 -329.81564 -329.81564 -0.26280927 -0.64089854 -0.80781136 0.66028208 -329.81564 0 140000 -329.81564 -329.81564 0.072365866 0.23932378 0.10985775 -0.13208394 -329.81564 0 140100 -329.81564 -329.81564 0.0088715893 0.013945641 0.0042216749 0.0084474519 -329.81564 0 140200 -329.81564 -329.81564 0.00021694294 -8.9641768e-05 0.0007113317 2.9138897e-05 -329.81564 0 140300 -329.81564 -329.81564 0.00024010113 0.00032692439 0.00015370833 0.00023967067 -329.81564 0 140400 -329.81564 -329.81564 -2.0565458e-07 -8.4532165e-07 6.5986104e-07 -4.3150313e-07 -329.81564 0 140500 -329.81564 -329.81564 1.366921e-09 4.5678368e-09 -1.3841057e-09 9.1703206e-10 -329.81564 0 140562 -329.81564 -329.81564 -3.2120474e-10 -1.7633154e-09 1.6378838e-09 -8.3818265e-10 -329.81564 0 Loop time of 0.811996 on 1 procs for 977 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810282531 -329.81564266 -329.81564266 Force two-norm initial, final = 1.14628 3.95105e-12 Force max component initial, final = 1.10836 2.18866e-12 Final line search alpha, max atom move = 1 2.18866e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68999 | 0.68999 | 0.68999 | 0.0 | 84.97 Neigh | 0.027235 | 0.027235 | 0.027235 | 0.0 | 3.35 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 2.85 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.07052 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140562 -329.8859 -329.8859 -350.49871 10.081971 -38.130658 -1023.4474 -329.8859 0 140600 -329.89288 -329.89288 37.502724 42.879799 7.9699271 61.658445 -329.89288 0 140700 -329.89314 -329.89314 -2.5985851 -5.6066055 -3.0592362 0.87008647 -329.89314 0 140800 -329.89314 -329.89314 -0.47135421 1.0418875 -0.84745675 -1.6084934 -329.89314 0 140900 -329.89314 -329.89314 0.11518385 0.10537966 0.16327941 0.076892488 -329.89314 0 141000 -329.89314 -329.89314 0.054287051 0.055979953 0.042914031 0.06396717 -329.89314 0 141026 -329.89314 -329.89314 0.01118197 0.014302593 0.038292737 -0.019049418 -329.89314 0 Loop time of 0.383247 on 1 procs for 464 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 = -329.885900694 -329.893144924 -329.893144924 Force two-norm initial, final = 1.31334 5.63071e-05 Force max component initial, final = 1.27051 4.75215e-05 Final line search alpha, max atom move = 1 4.75215e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30772 | 0.30772 | 0.30772 | 0.0 | 80.29 Neigh | 0.028589 | 0.028589 | 0.028589 | 0.0 | 7.46 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.18 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.12 Other | | 0.0342 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141026 -329.9726 -329.9726 -393.0408 -18.954126 -37.23118 -1122.9371 -329.9726 0 141100 -329.98154 -329.98154 1.0290679 -5.8181312 23.346038 -14.440704 -329.98154 0 141200 -329.98165 -329.98165 4.160247 7.9303224 0.092471087 4.4579475 -329.98165 0 141300 -329.98166 -329.98166 0.50632333 -0.06723051 1.7669615 -0.180761 -329.98166 0 141400 -329.98166 -329.98166 0.069509259 0.055255587 0.21073908 -0.057466892 -329.98166 0 141500 -329.98166 -329.98166 -0.0081696036 -0.012557051 -0.013771207 0.0018194479 -329.98166 0 141600 -329.98166 -329.98166 -3.5564394e-05 -3.4284042e-05 -3.3179429e-05 -3.9229711e-05 -329.98166 0 141700 -329.98166 -329.98166 3.0324854e-08 7.9354501e-08 2.4961274e-07 -2.3799268e-07 -329.98166 0 141708 -329.98166 -329.98166 2.0968621e-08 -1.5991883e-07 1.5936877e-07 6.3455919e-08 -329.98166 0 Loop time of 1.14078 on 1 procs for 682 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 = -329.972595157 -329.98165864 -329.98165864 Force two-norm initial, final = 1.4421 5.05463e-10 Force max component initial, final = 1.39354 1.98349e-10 Final line search alpha, max atom move = 1 1.98349e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91106 | 0.91106 | 0.91106 | 0.0 | 79.86 Neigh | 0.099194 | 0.099194 | 0.099194 | 0.0 | 8.70 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 2.43 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.1019 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 111 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 : 141708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141708 -330.06883 -330.06883 -416.27802 -42.993723 -28.547916 -1177.2924 -330.06883 0 141800 -330.07927 -330.07927 0.049069903 -10.240281 7.2247308 3.1627598 -330.07927 0 141900 -330.07932 -330.07932 -0.49450524 0.31395321 0.50432348 -2.3017924 -330.07932 0 142000 -330.07932 -330.07932 1.0051082 1.4575929 1.1994279 0.35830378 -330.07932 0 142100 -330.07932 -330.07932 -0.10332299 -0.096633559 -0.11418398 -0.099151445 -330.07932 0 142200 -330.07932 -330.07932 8.7344951e-05 -2.5470846e-05 -0.00078034423 0.0010678499 -330.07932 0 142300 -330.07932 -330.07932 -1.0579052e-05 6.6300284e-06 2.916097e-05 -6.7528155e-05 -330.07932 0 142400 -330.07932 -330.07932 1.64811e-07 2.0545468e-07 1.9276422e-07 9.6214109e-08 -330.07932 0 142500 -330.07932 -330.07932 1.5436002e-09 -7.1643225e-10 1.4861683e-09 3.8610646e-09 -330.07932 0 142510 -330.07932 -330.07932 -6.6439007e-09 -7.5023434e-09 -6.3432818e-09 -6.0860769e-09 -330.07932 0 Loop time of 1.29646 on 1 procs for 802 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.068833573 -330.079320399 -330.079320399 Force two-norm initial, final = 1.51451 1.56563e-11 Force max component initial, final = 1.46046 9.30153e-12 Final line search alpha, max atom move = 1 9.30153e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 85.00 Neigh | 0.064308 | 0.064308 | 0.064308 | 0.0 | 4.96 Comm | 0.022532 | 0.022532 | 0.022532 | 0.0 | 1.74 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.07 Other | | 0.1066 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142510 -330.17083 -330.17083 -419.5155 -65.433861 -9.2289448 -1183.8837 -330.17083 0 142600 -330.18202 -330.18202 17.453557 -2.0949212 38.270417 16.185176 -330.18202 0 142700 -330.18211 -330.18211 0.76439473 1.0390295 -1.5183658 2.7725204 -330.18211 0 142800 -330.18211 -330.18211 -0.62243706 -0.17252272 -0.72703647 -0.96775198 -330.18211 0 142900 -330.18211 -330.18211 0.2201094 0.38437642 -0.25510962 0.53106139 -330.18211 0 143000 -330.18211 -330.18211 0.19215113 0.28314638 0.28257391 0.010733096 -330.18211 0 143100 -330.18211 -330.18211 0.086266229 0.20328828 0.014817527 0.040692881 -330.18211 0 143200 -330.18211 -330.18211 0.2157167 0.1610592 0.12229142 0.36379948 -330.18211 0 143243 -330.18211 -330.18211 -0.045913864 -0.1090577 0.019103652 -0.047787546 -330.18211 0 Loop time of 0.760449 on 1 procs for 733 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 = -330.170833412 -330.182114213 -330.182114213 Force two-norm initial, final = 1.52644 0.000155636 Force max component initial, final = 1.46809 0.00013516 Final line search alpha, max atom move = 1 0.00013516 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63476 | 0.63476 | 0.63476 | 0.0 | 83.47 Neigh | 0.045154 | 0.045154 | 0.045154 | 0.0 | 5.94 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 2.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.05894 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 121 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 : 143243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143243 -330.27276 -330.27276 -403.4241 -93.083112 21.299697 -1138.4889 -330.27276 0 143300 -330.28381 -330.28381 51.916826 77.706432 31.575946 46.468101 -330.28381 0 143400 -330.28396 -330.28396 -0.75694563 -0.28729162 -2.1929488 0.20940358 -330.28396 0 143500 -330.28396 -330.28396 0.40006497 0.15488398 2.7884575 -1.7431466 -330.28396 0 143600 -330.28396 -330.28396 0.49866892 -0.060506915 1.2701268 0.28638689 -330.28396 0 143700 -330.28396 -330.28396 -0.13829786 -0.10873054 -0.084646456 -0.22151658 -330.28396 0 143800 -330.28396 -330.28396 -0.059340381 -0.16152136 -0.049058465 0.032558677 -330.28396 0 143900 -330.28396 -330.28396 -0.13491348 -0.13693211 -0.11158016 -0.15622816 -330.28396 0 144000 -330.28396 -330.28396 -0.0047731656 0.0017041183 -0.028033116 0.012009501 -330.28396 0 144100 -330.28396 -330.28396 -0.024748422 -0.054914017 0.022170145 -0.041501394 -330.28396 0 144152 -330.28396 -330.28396 -0.0015623839 -0.012750366 0.0019383896 0.0061248252 -330.28396 0 Loop time of 1.45229 on 1 procs for 909 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272758547 -330.28396417 -330.28396417 Force two-norm initial, final = 1.47294 3.49777e-05 Force max component initial, final = 1.41129 1.57969e-05 Final line search alpha, max atom move = 1 1.57969e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 86.00 Neigh | 0.068751 | 0.068751 | 0.068751 | 0.0 | 4.73 Comm | 0.023292 | 0.023292 | 0.023292 | 0.0 | 1.60 Output | 0.0065989 | 0.0065989 | 0.0065989 | 0.0 | 0.45 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.07 Other | | 0.1037 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144152 -330.36712 -330.36712 -365.1177 -128.4595 59.993972 -1026.8876 -330.36712 0 144200 -330.37679 -330.37679 -25.84537 -48.628286 -51.744867 22.837043 -330.37679 0 144300 -330.37708 -330.37708 -2.5604696 1.7237259 2.5950721 -12.000207 -330.37708 0 144400 -330.37708 -330.37708 -0.72164629 -2.2875663 0.24540113 -0.12277371 -330.37708 0 144500 -330.37708 -330.37708 -0.092011125 0.026303859 0.0221855 -0.32452274 -330.37708 0 144600 -330.37708 -330.37708 0.061699425 0.095227305 0.023678708 0.066192263 -330.37708 0 144700 -330.37708 -330.37708 0.0033778764 0.0049025722 0.0038915343 0.0013395226 -330.37708 0 144758 -330.37708 -330.37708 0.00069784886 0.0018345332 0.0001748107 8.4202715e-05 -330.37708 0 Loop time of 1.00504 on 1 procs for 606 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367120556 -330.377078672 -330.377078672 Force two-norm initial, final = 1.33784 2.30263e-06 Force max component initial, final = 1.27252 2.27229e-06 Final line search alpha, max atom move = 1 2.27229e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76459 | 0.76459 | 0.76459 | 0.0 | 76.08 Neigh | 0.070028 | 0.070028 | 0.070028 | 0.0 | 6.97 Comm | 0.057139 | 0.057139 | 0.057139 | 0.0 | 5.69 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.1125 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 144758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144758 -330.44556 -330.44556 -295.90667 -164.31267 101.6288 -825.03614 -330.44556 0 144800 -330.45257 -330.45257 26.229223 21.518826 31.250487 25.918357 -330.45257 0 144900 -330.45284 -330.45284 -0.25671209 -4.5366761 -2.3220268 6.0885666 -330.45284 0 145000 -330.45285 -330.45285 0.35901589 0.2132761 0.34704646 0.5167251 -330.45285 0 145100 -330.45285 -330.45285 0.47181282 0.3745347 0.39137281 0.64953095 -330.45285 0 145200 -330.45285 -330.45285 0.27246024 0.31119259 0.19276637 0.31342176 -330.45285 0 145300 -330.45285 -330.45285 -0.042677379 0.11669275 -0.25663802 0.011913129 -330.45285 0 145400 -330.45285 -330.45285 0.010567495 0.089595277 0.023668308 -0.081561101 -330.45285 0 145500 -330.45285 -330.45285 0.014771817 0.027764004 -0.017264748 0.033816195 -330.45285 0 145600 -330.45285 -330.45285 0.024070368 -0.011248076 0.051295624 0.032163556 -330.45285 0 145664 -330.45285 -330.45285 0.0026442367 0.0061643609 0.0010638292 0.00070451988 -330.45285 0 Loop time of 1.43164 on 1 procs for 906 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445560159 -330.452847926 -330.452847926 Force two-norm initial, final = 1.09382 1.04932e-05 Force max component initial, final = 1.02208 7.63411e-06 Final line search alpha, max atom move = 1 7.63411e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 82.10 Neigh | 0.072909 | 0.072909 | 0.072909 | 0.0 | 5.09 Comm | 0.051313 | 0.051313 | 0.051313 | 0.0 | 3.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.07 Other | | 0.131 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 145664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145664 -330.50057 -330.50057 -182.62751 -177.0136 142.94461 -513.81353 -330.50057 0 145700 -330.5038 -330.5038 42.527858 -20.581057 82.399299 65.765333 -330.5038 0 145800 -330.50398 -330.50398 4.8585142 3.9808923 3.6474254 6.947225 -330.50398 0 145900 -330.50398 -330.50398 2.1693795 1.7780188 3.6103695 1.1197501 -330.50398 0 146000 -330.50398 -330.50398 0.56352044 0.27998916 0.74347728 0.66709487 -330.50398 0 146100 -330.50399 -330.50399 -0.021207371 -0.026196177 -0.0010354102 -0.036390525 -330.50399 0 146200 -330.50399 -330.50399 -3.6984323e-05 -1.198937e-05 0.00029599702 -0.00039496062 -330.50399 0 146300 -330.50399 -330.50399 6.3815097e-06 2.2946372e-06 1.6575324e-05 2.7456753e-07 -330.50399 0 146400 -330.50399 -330.50399 1.9186673e-07 3.1628908e-08 2.8836549e-07 2.5560579e-07 -330.50399 0 146471 -330.50399 -330.50399 5.4708627e-09 4.7587474e-09 7.2406534e-09 4.4131872e-09 -330.50399 0 Loop time of 1.26243 on 1 procs for 807 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.500570062 -330.503985025 -330.503985025 Force two-norm initial, final = 0.723821 2.81515e-11 Force max component initial, final = 0.636366 8.96361e-12 Final line search alpha, max atom move = 1 8.96361e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98403 | 0.98403 | 0.98403 | 0.0 | 77.95 Neigh | 0.089002 | 0.089002 | 0.089002 | 0.0 | 7.05 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 3.27 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1471 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 95 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 : 146471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146471 -330.52821 -330.52821 -60.68904 -173.78683 179.64503 -187.92532 -330.52821 0 146500 -330.52876 -330.52876 0.71759394 3.0596927 -2.0072246 1.1003137 -330.52876 0 146600 -330.5288 -330.5288 0.70015216 -1.6613363 4.2802293 -0.51843651 -330.5288 0 146700 -330.5288 -330.5288 0.10178497 0.24857051 0.29819393 -0.24140953 -330.5288 0 146800 -330.5288 -330.5288 -0.03186986 0.019673936 -0.14493297 0.029649456 -330.5288 0 146900 -330.5288 -330.5288 -0.00019627786 -0.0022098054 0.0016865721 -6.5600331e-05 -330.5288 0 147000 -330.5288 -330.5288 -2.2899392e-06 -1.149062e-06 -2.9248243e-06 -2.7959313e-06 -330.5288 0 147100 -330.5288 -330.5288 -1.3649306e-08 -1.8325911e-08 7.8303868e-09 -3.0452394e-08 -330.5288 0 147137 -330.5288 -330.5288 2.5332244e-10 1.896916e-09 1.5244738e-09 -2.6614225e-09 -330.5288 0 Loop time of 1.0193 on 1 procs for 666 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 = -330.528205819 -330.528800629 -330.528800629 Force two-norm initial, final = 0.395363 6.28513e-12 Force max component initial, final = 0.232707 3.29594e-12 Final line search alpha, max atom move = 1 3.29594e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83498 | 0.83498 | 0.83498 | 0.0 | 81.92 Neigh | 0.032403 | 0.032403 | 0.032403 | 0.0 | 3.18 Comm | 0.031508 | 0.031508 | 0.031508 | 0.0 | 3.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.1196 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 147137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147137 -330.53034 -330.53034 8.1068519 -196.46485 206.19479 14.59062 -330.53034 0 147200 -330.53044 -330.53044 0.72011794 1.0937756 0.54233608 0.52424212 -330.53044 0 147300 -330.53044 -330.53044 -0.26706283 0.58005276 -0.62882217 -0.75241909 -330.53044 0 147400 -330.53044 -330.53044 -0.12970622 0.089488418 -0.02831432 -0.45029275 -330.53044 0 147500 -330.53044 -330.53044 0.0024097657 -0.08936083 0.15056526 -0.05397513 -330.53044 0 147600 -330.53044 -330.53044 0.0055025 0.0052477202 0.0073854803 0.0038742993 -330.53044 0 147700 -330.53044 -330.53044 6.9182152e-05 0.00011769702 -0.00059088999 0.00068073943 -330.53044 0 147800 -330.53044 -330.53044 1.0621075e-05 -3.1041188e-06 4.2412989e-05 -7.4456461e-06 -330.53044 0 147900 -330.53044 -330.53044 -2.2181806e-06 -1.9656621e-06 -2.50554e-06 -2.1833396e-06 -330.53044 0 148000 -330.53044 -330.53044 -1.1607971e-08 8.8010892e-09 -1.7439674e-08 -2.6185328e-08 -330.53044 0 148007 -330.53044 -330.53044 -1.8240968e-09 -8.2825561e-10 -1.9123342e-09 -2.7317006e-09 -330.53044 0 Loop time of 1.31711 on 1 procs for 870 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.530339367 -330.530444832 -330.530444832 Force two-norm initial, final = 0.353811 5.13652e-12 Force max component initial, final = 0.255315 3.38245e-12 Final line search alpha, max atom move = 1 3.38245e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 87.47 Neigh | 0.004405 | 0.004405 | 0.004405 | 0.0 | 0.33 Comm | 0.046258 | 0.046258 | 0.046258 | 0.0 | 3.51 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.1133 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 148007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148007 -330.50632 -330.50632 90.030077 20.678412 -0.91068358 250.3225 -330.50632 0 148100 -330.50698 -330.50698 0.56568617 0.098012974 -10.833637 12.432683 -330.50698 0 148200 -330.50698 -330.50698 -0.073701738 0.023612371 -0.15223595 -0.092481636 -330.50698 0 148300 -330.50698 -330.50698 -0.0449141 -0.031060083 -0.0078162658 -0.09586595 -330.50698 0 148400 -330.50698 -330.50698 0.006313214 -0.045031626 0.031737069 0.0322342 -330.50698 0 148500 -330.50698 -330.50698 0.015771635 0.015926003 0.0088695857 0.022519318 -330.50698 0 148548 -330.50698 -330.50698 0.00070076088 -0.0029262385 -0.0021411646 0.0071696858 -330.50698 0 Loop time of 0.897688 on 1 procs for 541 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.506317078 -330.50697865 -330.50697865 Force two-norm initial, final = 0.326245 1.05257e-05 Force max component initial, final = 0.309957 8.87687e-06 Final line search alpha, max atom move = 1 8.87687e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 83.80 Neigh | 0.04149 | 0.04149 | 0.04149 | 0.0 | 4.62 Comm | 0.034845 | 0.034845 | 0.034845 | 0.0 | 3.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.06836 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 148548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148548 -330.48291 -330.48291 137.08476 -193.35034 248.42981 356.17482 -330.48291 0 148600 -330.48411 -330.48411 -11.005511 -29.214306 -6.0860703 2.2838435 -330.48411 0 148700 -330.48414 -330.48414 -0.18629924 -0.15249514 -0.2309872 -0.17541537 -330.48414 0 148800 -330.48414 -330.48414 -0.029444071 -0.067980636 -0.054674493 0.034322916 -330.48414 0 148900 -330.48414 -330.48414 -0.017343425 0.2249594 0.25288495 -0.52987463 -330.48414 0 148972 -330.48414 -330.48414 0.00073281306 0.0052862657 0.007914262 -0.011002089 -330.48414 0 Loop time of 0.724328 on 1 procs for 424 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48291235 -330.484138487 -330.484138487 Force two-norm initial, final = 0.603992 4.19618e-05 Force max component initial, final = 0.441056 1.36226e-05 Final line search alpha, max atom move = 1 1.36226e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61038 | 0.61038 | 0.61038 | 0.0 | 84.27 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.67 Comm | 0.027451 | 0.027451 | 0.027451 | 0.0 | 3.79 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.05941 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 148972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148972 -330.4466 -330.4466 173.24992 -198.78081 248.78093 469.74963 -330.4466 0 149000 -330.44846 -330.44846 -22.502429 -16.554341 -36.732659 -14.220287 -330.44846 0 149100 -330.44854 -330.44854 -0.16305788 0.12664041 -0.24491933 -0.37089472 -330.44854 0 149200 -330.44854 -330.44854 -0.012284831 -0.035188074 0.0035173282 -0.0051837471 -330.44854 0 149300 -330.44854 -330.44854 -1.2628252e-05 0.00056431149 -0.0004388792 -0.00016331704 -330.44854 0 149400 -330.44854 -330.44854 1.1676553e-05 9.2873067e-06 1.4314827e-05 1.1427524e-05 -330.44854 0 149423 -330.44854 -330.44854 1.2861373e-07 3.1314077e-07 5.780136e-08 1.489907e-08 -330.44854 0 Loop time of 0.565778 on 1 procs for 451 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446603947 -330.448543895 -330.448543895 Force two-norm initial, final = 0.724844 5.46661e-10 Force max component initial, final = 0.581753 3.87977e-10 Final line search alpha, max atom move = 1 3.87977e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44831 | 0.44831 | 0.44831 | 0.0 | 79.24 Neigh | 0.054053 | 0.054053 | 0.054053 | 0.0 | 9.55 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 2.26 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.05002 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 63 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 : 149423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149423 -330.40459 -330.40459 178.76172 -188.59374 227.41342 497.4655 -330.40459 0 149500 -330.40664 -330.40664 3.0925253 1.9412508 1.8307234 5.5056018 -330.40664 0 149600 -330.40666 -330.40666 2.0489343 6.1330103 -1.7087394 1.7225321 -330.40666 0 149700 -330.40666 -330.40666 0.76542949 -0.92384747 0.49652416 2.7236118 -330.40666 0 149800 -330.40666 -330.40666 -0.31755792 -0.45794917 -0.30909556 -0.18562904 -330.40666 0 149900 -330.40666 -330.40666 -0.019255365 0.21226126 -0.037485956 -0.2325414 -330.40666 0 150000 -330.40666 -330.40666 -0.027463947 -0.0743756 -0.034920289 0.026904048 -330.40666 0 150100 -330.40666 -330.40666 -0.01061271 -0.030034204 -0.024846596 0.02304267 -330.40666 0 150200 -330.40666 -330.40666 0.0025875499 0.0052442716 0.0034289996 -0.00091062166 -330.40666 0 150270 -330.40666 -330.40666 5.9000196e-05 0.00043636936 -0.00015643081 -0.00010293796 -330.40666 0 Loop time of 1.0726 on 1 procs for 847 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.404586419 -330.406663769 -330.406663769 Force two-norm initial, final = 0.740604 5.92729e-07 Force max component initial, final = 0.616148 5.40697e-07 Final line search alpha, max atom move = 1 5.40697e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90602 | 0.90602 | 0.90602 | 0.0 | 84.47 Neigh | 0.026609 | 0.026609 | 0.026609 | 0.0 | 2.48 Comm | 0.045999 | 0.045999 | 0.045999 | 0.0 | 4.29 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.08 Other | | 0.0929 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 150270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150270 -330.36225 -330.36225 168.71853 -156.65894 194.67504 468.13949 -330.36225 0 150300 -330.36395 -330.36395 23.922602 -7.4626714 2.295154 76.935323 -330.36395 0 150400 -330.36404 -330.36404 -5.5107636 -9.5558594 -1.5899127 -5.3865187 -330.36404 0 150500 -330.36404 -330.36404 0.3164655 -0.24923324 0.85022491 0.34840484 -330.36404 0 150600 -330.36404 -330.36404 0.78774919 0.99631269 1.2575816 0.10935332 -330.36404 0 150700 -330.36404 -330.36404 -0.022603275 -0.098097962 -0.10911025 0.13939839 -330.36404 0 150794 -330.36404 -330.36404 -8.1163075e-06 -6.3203438e-07 5.8997051e-05 -8.2713939e-05 -330.36404 0 Loop time of 0.617708 on 1 procs for 524 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362247362 -330.364041433 -330.364041433 Force two-norm initial, final = 0.680353 9.99214e-07 Force max component initial, final = 0.579893 2.31453e-07 Final line search alpha, max atom move = 1 2.31453e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48854 | 0.48854 | 0.48854 | 0.0 | 79.09 Neigh | 0.062788 | 0.062788 | 0.062788 | 0.0 | 10.16 Comm | 0.015086 | 0.015086 | 0.015086 | 0.0 | 2.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.05066 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 150794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150794 -330.32393 -330.32393 152.62289 -99.844405 156.61272 401.10037 -330.32393 0 150800 -330.32485 -330.32485 30.776339 30.160589 -72.723863 134.89229 -330.32485 0 150900 -330.32523 -330.32523 -2.6063949 -3.0617568 -4.2052416 -0.55218624 -330.32523 0 151000 -330.32523 -330.32523 -1.0961451 -1.1971516 -1.042379 -1.0489047 -330.32523 0 151100 -330.32523 -330.32523 0.0056333572 -0.039580416 -0.042826908 0.099307395 -330.32523 0 151200 -330.32523 -330.32523 0.025688382 0.015765053 0.035048497 0.026251597 -330.32523 0 151300 -330.32523 -330.32523 9.7403181e-06 -7.5335299e-05 -3.6052645e-05 0.0001406089 -330.32523 0 151400 -330.32523 -330.32523 -2.4514182e-09 -1.9234393e-08 -3.2414375e-08 4.4294513e-08 -330.32523 0 151473 -330.32523 -330.32523 -1.4604654e-09 -1.6862045e-09 -1.2557494e-09 -1.4394423e-09 -330.32523 0 Loop time of 1.07237 on 1 procs for 679 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323927048 -330.32523467 -330.32523467 Force two-norm initial, final = 0.567966 6.95164e-12 Force max component initial, final = 0.496907 2.51886e-12 Final line search alpha, max atom move = 1 2.51886e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88471 | 0.88471 | 0.88471 | 0.0 | 82.50 Neigh | 0.063126 | 0.063126 | 0.063126 | 0.0 | 5.89 Comm | 0.030735 | 0.030735 | 0.030735 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.09299 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 151473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151473 -330.29312 -330.29312 130.36667 -31.825627 115.13189 307.79376 -330.29312 0 151500 -330.29386 -330.29386 -35.546232 -17.20231 -57.190779 -32.245606 -330.29386 0 151600 -330.2939 -330.2939 1.3231977 3.7576844 -2.6967667 2.9086755 -330.2939 0 151700 -330.2939 -330.2939 -0.38194016 -0.53870131 -0.19184653 -0.41527265 -330.2939 0 151800 -330.2939 -330.2939 -0.35923127 -0.49897326 -0.43862773 -0.14009282 -330.2939 0 151900 -330.2939 -330.2939 0.064828071 0.12298856 0.044938709 0.026556939 -330.2939 0 152000 -330.2939 -330.2939 -0.0013545762 -0.0025225408 -0.0081932261 0.0066520382 -330.2939 0 152100 -330.2939 -330.2939 2.9010547e-05 0.00027678173 2.2464551e-05 -0.00021221464 -330.2939 0 152105 -330.2939 -330.2939 -0.00041488596 -0.00070104732 -0.00047706148 -6.6549089e-05 -330.2939 0 Loop time of 0.507845 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29311757 -330.293900043 -330.293900043 Force two-norm initial, final = 0.425492 1.0546e-06 Force max component initial, final = 0.381354 8.68727e-07 Final line search alpha, max atom move = 1 8.68727e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42348 | 0.42348 | 0.42348 | 0.0 | 83.39 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.53 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 3.09 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.13 Other | | 0.04994 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 152105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152105 -330.27224 -330.27224 91.323683 12.678544 69.473044 191.81946 -330.27224 0 152200 -330.27257 -330.27257 0.16414382 -0.20106362 4.8515591 -4.158064 -330.27257 0 152300 -330.27257 -330.27257 0.0049023146 0.028057269 0.035177041 -0.048527367 -330.27257 0 152400 -330.27257 -330.27257 0.015178364 0.01987417 0.013209785 0.012451137 -330.27257 0 152476 -330.27257 -330.27257 -0.012771467 -0.0079733185 -0.004797045 -0.025544038 -330.27257 0 Loop time of 0.3 on 1 procs for 371 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 = -330.272240678 -330.272566928 -330.272566928 Force two-norm initial, final = 0.26441 3.37442e-05 Force max component initial, final = 0.237686 3.16518e-05 Final line search alpha, max atom move = 1 3.16518e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24979 | 0.24979 | 0.24979 | 0.0 | 83.26 Neigh | 0.01092 | 0.01092 | 0.01092 | 0.0 | 3.64 Comm | 0.0093629 | 0.0093629 | 0.0093629 | 0.0 | 3.12 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.14 Other | | 0.02945 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 152476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152476 -330.26243 -330.26243 29.152365 9.8429426 20.019859 57.594293 -330.26243 0 152500 -330.26247 -330.26247 -5.9667233 -5.6375067 -0.91305529 -11.349608 -330.26247 0 152600 -330.26248 -330.26248 -0.29591388 -0.29473667 -0.18103408 -0.41197088 -330.26248 0 152700 -330.26248 -330.26248 -0.077626919 -0.034483684 -0.12081999 -0.077577086 -330.26248 0 152800 -330.26248 -330.26248 -0.023170619 -0.017805934 -0.021544152 -0.030161771 -330.26248 0 152900 -330.26248 -330.26248 0.00038795203 0.003084613 -0.0037360191 0.0018152622 -330.26248 0 152910 -330.26248 -330.26248 6.0782454e-06 -0.00032895508 0.010918511 -0.010571321 -330.26248 0 Loop time of 0.599461 on 1 procs for 434 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262426869 -330.262476101 -330.262476101 Force two-norm initial, final = 0.0822455 1.90227e-05 Force max component initial, final = 0.071371 1.35306e-05 Final line search alpha, max atom move = 1 1.35306e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49779 | 0.49779 | 0.49779 | 0.0 | 83.04 Neigh | 0.0051377 | 0.0051377 | 0.0051377 | 0.0 | 0.86 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 3.50 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.07502 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 152910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152910 -330.26393 -330.26393 -44.563279 -20.626475 -30.374499 -82.688863 -330.26393 0 153000 -330.26398 -330.26398 -0.37695003 -0.83846911 -0.87349671 0.58111572 -330.26398 0 153100 -330.26398 -330.26398 -0.39759834 -1.0379473 -0.96633147 0.8114837 -330.26398 0 153200 -330.26398 -330.26398 -0.4553158 -0.16725332 -0.98881918 -0.20987491 -330.26398 0 153300 -330.26398 -330.26398 -0.00082165581 -0.0035151195 -0.0033214197 0.0043715718 -330.26398 0 153400 -330.26398 -330.26398 -0.00015278241 0.00065409889 -0.00063104666 -0.00048139945 -330.26398 0 153454 -330.26398 -330.26398 -8.349562e-06 7.2175016e-06 -3.4817146e-05 2.5509578e-06 -330.26398 0 Loop time of 0.485399 on 1 procs for 544 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263926292 -330.263978796 -330.263978796 Force two-norm initial, final = 0.115485 1.89629e-07 Force max component initial, final = 0.102471 4.31446e-08 Final line search alpha, max atom move = 1 4.31446e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40487 | 0.40487 | 0.40487 | 0.0 | 83.41 Neigh | 0.0097821 | 0.0097821 | 0.0097821 | 0.0 | 2.02 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 4.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.12 Other | | 0.04691 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 153454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153454 -330.2766 -330.2766 -107.42442 -30.975565 -78.137639 -213.16005 -330.2766 0 153500 -330.27693 -330.27693 -0.9786695 -4.6552029 -1.1328307 2.8520251 -330.27693 0 153600 -330.27694 -330.27694 0.28582631 0.0056216328 0.005543947 0.84631334 -330.27694 0 153700 -330.27694 -330.27694 -0.052653384 -0.83936461 0.85803985 -0.17663539 -330.27694 0 153800 -330.27694 -330.27694 0.39021615 0.41890373 0.2414649 0.51027981 -330.27694 0 153900 -330.27694 -330.27694 -0.059868909 -0.071421079 -0.065243603 -0.042942046 -330.27694 0 154000 -330.27694 -330.27694 0.00041095187 0.0013431756 -1.7082371e-05 -9.3237651e-05 -330.27694 0 154100 -330.27694 -330.27694 0.00025715943 0.00038544274 -0.00016010552 0.00054614107 -330.27694 0 154200 -330.27694 -330.27694 -1.578584e-05 -1.3045249e-05 -1.2732211e-05 -2.1580061e-05 -330.27694 0 154300 -330.27694 -330.27694 -2.7906084e-09 -1.3016291e-08 -1.8612419e-08 2.3256886e-08 -330.27694 0 154305 -330.27694 -330.27694 1.8289053e-08 1.1448533e-08 -3.1103361e-09 4.6528961e-08 -330.27694 0 Loop time of 0.678706 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276600681 -330.276938372 -330.276938372 Force two-norm initial, final = 0.292903 6.00031e-11 Force max component initial, final = 0.264144 5.7658e-11 Final line search alpha, max atom move = 1 5.7658e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57796 | 0.57796 | 0.57796 | 0.0 | 85.16 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 1.65 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 3.03 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.13 Other | | 0.06796 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 154305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154305 -330.29965 -330.29965 -147.29626 3.5040613 -120.86039 -324.53246 -330.29965 0 154400 -330.30045 -330.30045 -1.6007534 -4.1611081 10.983177 -11.624329 -330.30045 0 154500 -330.30046 -330.30046 -0.83315495 0.020870716 -1.2723972 -1.2479384 -330.30046 0 154600 -330.30046 -330.30046 -0.3150126 0.14661222 -0.31913042 -0.77251961 -330.30046 0 154700 -330.30046 -330.30046 -0.46735024 -0.43237111 -0.2450883 -0.72459133 -330.30046 0 154800 -330.30046 -330.30046 0.096408644 0.11708536 0.1521664 0.019974172 -330.30046 0 154844 -330.30046 -330.30046 -0.029794128 -0.033213246 -0.039791685 -0.016377452 -330.30046 0 Loop time of 0.851332 on 1 procs for 539 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.299654297 -330.300463561 -330.300463561 Force two-norm initial, final = 0.443225 8.10488e-05 Force max component initial, final = 0.402119 4.92994e-05 Final line search alpha, max atom move = 1 4.92994e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66965 | 0.66965 | 0.66965 | 0.0 | 78.66 Neigh | 0.057972 | 0.057972 | 0.057972 | 0.0 | 6.81 Comm | 0.027226 | 0.027226 | 0.027226 | 0.0 | 3.20 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.07 Other | | 0.0958 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 154844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154844 -330.33117 -330.33117 -170.39819 64.109963 -158.72885 -416.57569 -330.33117 0 154900 -330.33249 -330.33249 -20.861451 -32.543676 -9.97894 -20.061737 -330.33249 0 155000 -330.33254 -330.33254 0.016686619 -2.883305 0.78216055 2.1512043 -330.33254 0 155100 -330.33254 -330.33254 0.28403136 0.9446885 0.41155892 -0.50415334 -330.33254 0 155200 -330.33254 -330.33254 0.33924326 -0.05314011 0.90931362 0.16155628 -330.33254 0 155300 -330.33254 -330.33254 0.0055895571 -0.055602437 0.025004441 0.047366667 -330.33254 0 155400 -330.33254 -330.33254 0.000159113 0.00035951783 -5.5212143e-05 0.00017303331 -330.33254 0 155500 -330.33254 -330.33254 0.00031606336 0.0002508365 0.00029439282 0.00040296075 -330.33254 0 155600 -330.33254 -330.33254 8.5165238e-08 2.6764663e-07 -5.6464843e-07 5.5249752e-07 -330.33254 0 155661 -330.33254 -330.33254 -3.1910417e-08 -1.1491634e-07 6.9459184e-08 -5.0274094e-08 -330.33254 0 Loop time of 0.995723 on 1 procs for 817 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.331172795 -330.332544717 -330.332544717 Force two-norm initial, final = 0.575824 1.78368e-10 Force max component initial, final = 0.516105 1.42334e-10 Final line search alpha, max atom move = 1 1.42334e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78491 | 0.78491 | 0.78491 | 0.0 | 78.83 Neigh | 0.068401 | 0.068401 | 0.068401 | 0.0 | 6.87 Comm | 0.042665 | 0.042665 | 0.042665 | 0.0 | 4.28 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.08 Other | | 0.09878 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 155661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155661 -330.36826 -330.36826 -188.0497 117.56102 -193.19242 -488.51771 -330.36826 0 155700 -330.3701 -330.3701 -4.5199837 -13.08678 -9.6863426 9.2131712 -330.3701 0 155800 -330.37021 -330.37021 1.9497699 2.7853323 -2.9496507 6.013628 -330.37021 0 155900 -330.37021 -330.37021 0.024933968 -0.0040042263 -0.044534009 0.12334014 -330.37021 0 156000 -330.37021 -330.37021 0.049678053 0.10789792 -0.15616828 0.19730452 -330.37021 0 156100 -330.37021 -330.37021 0.00081342592 0.0027373973 -0.00099386004 0.00069674045 -330.37021 0 156200 -330.37021 -330.37021 7.1163632e-05 0.00030649162 -0.00018280188 8.9801155e-05 -330.37021 0 156300 -330.37021 -330.37021 5.0313648e-05 -0.00022466715 -0.0002264623 0.00060207039 -330.37021 0 156400 -330.37021 -330.37021 1.0207933e-07 -3.4217765e-06 4.8498898e-06 -1.1218753e-06 -330.37021 0 156480 -330.37021 -330.37021 -1.2598703e-08 -3.1356502e-08 -7.4687715e-09 1.0291651e-09 -330.37021 0 Loop time of 1.31337 on 1 procs for 819 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3682645 -330.370207717 -330.370207717 Force two-norm initial, final = 0.687073 5.16892e-11 Force max component initial, final = 0.605152 3.88286e-11 Final line search alpha, max atom move = 1 3.88286e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1115 | 1.1115 | 1.1115 | 0.0 | 84.63 Neigh | 0.039126 | 0.039126 | 0.039126 | 0.0 | 2.98 Comm | 0.033769 | 0.033769 | 0.033769 | 0.0 | 2.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.128 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 156480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156480 -330.40729 -330.40729 -200.22079 150.58063 -223.90992 -527.33309 -330.40729 0 156500 -330.40934 -330.40934 -23.432223 -34.531251 -8.1170973 -27.648321 -330.40934 0 156600 -330.40963 -330.40963 4.7808482 -12.456645 12.374636 14.424554 -330.40963 0 156700 -330.40964 -330.40964 -0.024722399 0.027396148 0.2778401 -0.37940345 -330.40964 0 156800 -330.40964 -330.40964 0.0284094 0.028902429 -0.0096377062 0.065963476 -330.40964 0 156900 -330.40964 -330.40964 -0.00031400532 -0.0013184711 0.0033411246 -0.0029646695 -330.40964 0 156914 -330.40964 -330.40964 -0.00065303297 -0.0021285613 0.003946259 -0.0037767966 -330.40964 0 Loop time of 0.739457 on 1 procs for 434 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 = -330.407292252 -330.40964143 -330.40964143 Force two-norm initial, final = 0.754838 7.29247e-06 Force max component initial, final = 0.653134 4.88745e-06 Final line search alpha, max atom move = 1 4.88745e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 80.08 Neigh | 0.075408 | 0.075408 | 0.075408 | 0.0 | 10.20 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 3.40 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Other | | 0.04622 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156914 -330.44345 -330.44345 -194.26119 170.21815 -246.51173 -506.48999 -330.44345 0 157000 -330.44571 -330.44571 -1.3995694 -1.8133073 -3.6635343 1.2781334 -330.44571 0 157100 -330.44575 -330.44575 0.11388023 -0.14907868 -0.21921182 0.70993118 -330.44575 0 157200 -330.44575 -330.44575 -0.0017469608 -0.14272818 -0.13056482 0.26805212 -330.44575 0 157300 -330.44575 -330.44575 0.13526695 -0.42775733 0.28584708 0.5477111 -330.44575 0 157400 -330.44575 -330.44575 0.0023696527 0.020848978 0.040443343 -0.054183363 -330.44575 0 157500 -330.44575 -330.44575 0.10263212 0.13807173 0.32248223 -0.15265759 -330.44575 0 157600 -330.44575 -330.44575 0.059485651 0.043028113 0.0094021433 0.1260267 -330.44575 0 157700 -330.44575 -330.44575 0.00029595728 0.00044436302 0.00013428093 0.00030922789 -330.44575 0 157800 -330.44575 -330.44575 7.2260359e-07 2.3598966e-06 -9.5755167e-08 -9.6330686e-08 -330.44575 0 157900 -330.44575 -330.44575 2.5028491e-08 3.3900515e-08 2.6555131e-08 1.4629826e-08 -330.44575 0 157955 -330.44575 -330.44575 -1.2200007e-08 -1.5028153e-08 -5.3855101e-09 -1.6186359e-08 -330.44575 0 Loop time of 1.65827 on 1 procs for 1041 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443445358 -330.445752147 -330.445752147 Force two-norm initial, final = 0.748606 2.86868e-11 Force max component initial, final = 0.627214 2.00479e-11 Final line search alpha, max atom move = 1 2.00479e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 80.59 Neigh | 0.058276 | 0.058276 | 0.058276 | 0.0 | 3.51 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 2.10 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.2274 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 157955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157955 -330.4701 -330.4701 -154.46958 184.83643 -253.49669 -394.74849 -330.4701 0 158000 -330.47159 -330.47159 1.8663014 10.397921 -3.2650858 -1.5339307 -330.47159 0 158100 -330.47169 -330.47169 -1.7001659 -1.7359336 -2.56895 -0.79561401 -330.47169 0 158200 -330.47169 -330.47169 1.1450509 -0.25585791 2.2415339 1.4494766 -330.47169 0 158300 -330.4717 -330.4717 0.46985342 0.70941766 -0.03042577 0.73056836 -330.4717 0 158400 -330.4717 -330.4717 0.039283738 0.025476152 0.039624329 0.052750732 -330.4717 0 158500 -330.4717 -330.4717 0.088963592 0.18953463 0.15956463 -0.082208482 -330.4717 0 158600 -330.4717 -330.4717 0.0096139525 0.011997965 0.0092838822 0.0075600102 -330.4717 0 158613 -330.4717 -330.4717 -0.0014569963 -0.001762099 -0.0010072118 -0.001601678 -330.4717 0 Loop time of 1.08626 on 1 procs for 658 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.470098127 -330.471695295 -330.471695295 Force two-norm initial, final = 0.639366 1.0096e-05 Force max component initial, final = 0.488757 2.18064e-06 Final line search alpha, max atom move = 1 2.18064e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89075 | 0.89075 | 0.89075 | 0.0 | 82.00 Neigh | 0.06615 | 0.06615 | 0.06615 | 0.0 | 6.09 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 2.53 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.101 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158613 -330.47927 -330.47927 -68.730269 197.30304 -235.51704 -167.97681 -330.47927 0 158700 -330.47975 -330.47975 0.38303728 0.84821618 0.46302857 -0.1621329 -330.47975 0 158800 -330.47976 -330.47976 0.58833435 0.6317777 0.36448999 0.76873537 -330.47976 0 158900 -330.47976 -330.47976 0.12756368 -0.35935536 0.020460513 0.72158588 -330.47976 0 159000 -330.47976 -330.47976 0.044563182 0.080924166 0.058702678 -0.0059372987 -330.47976 0 159100 -330.47976 -330.47976 0.056396899 -0.050971647 0.17477578 0.045386563 -330.47976 0 159200 -330.47976 -330.47976 0.0028140658 0.0059642157 -0.0054587268 0.0079367084 -330.47976 0 159258 -330.47976 -330.47976 0.0020277201 0.00090476801 0.0069041255 -0.0017257332 -330.47976 0 Loop time of 1.05139 on 1 procs for 645 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 = -330.479270881 -330.479757993 -330.479757993 Force two-norm initial, final = 0.439072 1.06905e-05 Force max component initial, final = 0.291565 8.54894e-06 Final line search alpha, max atom move = 1 8.54894e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89434 | 0.89434 | 0.89434 | 0.0 | 85.06 Neigh | 0.05818 | 0.05818 | 0.05818 | 0.0 | 5.53 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 2.04 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.07671 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 159258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159258 -330.46394 -330.46394 74.684355 224.37214 -194.71111 194.39204 -330.46394 0 159300 -330.46443 -330.46443 3.8393254 8.652807 1.4903743 1.3747947 -330.46443 0 159400 -330.46446 -330.46446 0.82457157 7.6545012 1.4098122 -6.5905986 -330.46446 0 159500 -330.46446 -330.46446 -0.38155677 -0.57518298 -0.33858895 -0.23089838 -330.46446 0 159600 -330.46446 -330.46446 -0.38934391 -0.23791885 -0.5419994 -0.38811348 -330.46446 0 159700 -330.46446 -330.46446 0.067378712 -0.0092248258 0.085643449 0.12571751 -330.46446 0 159800 -330.46446 -330.46446 0.071085676 -0.025410038 0.2142981 0.024368963 -330.46446 0 159900 -330.46446 -330.46446 0.024188888 0.012671248 0.047037365 0.012858052 -330.46446 0 160000 -330.46446 -330.46446 0.0027860309 -0.0034547482 -0.0013518465 0.013164687 -330.46446 0 160070 -330.46446 -330.46446 0.00056049884 0.00039529385 0.00080712209 0.00047908059 -330.46446 0 Loop time of 1.12494 on 1 procs for 812 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 = -330.463940411 -330.464463538 -330.464463538 Force two-norm initial, final = 0.445933 1.72957e-06 Force max component initial, final = 0.277749 9.99501e-07 Final line search alpha, max atom move = 1 9.99501e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97711 | 0.97711 | 0.97711 | 0.0 | 86.86 Neigh | 0.023837 | 0.023837 | 0.023837 | 0.0 | 2.12 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 2.06 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.08 Other | | 0.09966 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 160070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160070 -330.41867 -330.41867 293.49426 295.91315 -153.63439 738.20401 -330.41867 0 160100 -330.42266 -330.42266 -154.41846 -214.45455 -136.69313 -112.1077 -330.42266 0 160200 -330.42294 -330.42294 -0.17004988 0.58211325 -6.0799536 4.9876907 -330.42294 0 160300 -330.42296 -330.42296 0.094617192 1.0849581 -0.14559661 -0.65550996 -330.42296 0 160400 -330.42296 -330.42296 0.15364545 0.2620809 0.56557209 -0.36671665 -330.42296 0 160500 -330.42296 -330.42296 0.0043572834 0.016331309 0.0068275886 -0.010087048 -330.42296 0 160600 -330.42296 -330.42296 0.00059197153 0.0029402283 -0.0025280688 0.0013637551 -330.42296 0 160700 -330.42296 -330.42296 -1.9474026e-05 -5.9276776e-06 -4.1142012e-05 -1.135239e-05 -330.42296 0 160800 -330.42296 -330.42296 6.9979193e-07 5.2107792e-07 8.8512378e-07 6.9317409e-07 -330.42296 0 160876 -330.42296 -330.42296 -6.4634903e-08 -4.9858929e-08 -7.7706346e-08 -6.6339433e-08 -330.42296 0 Loop time of 0.966564 on 1 procs for 806 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418668331 -330.422958954 -330.422958954 Force two-norm initial, final = 1.03538 1.41229e-10 Force max component initial, final = 0.913878 9.62489e-11 Final line search alpha, max atom move = 1 9.62489e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80833 | 0.80833 | 0.80833 | 0.0 | 83.63 Neigh | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.78 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 2.28 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.10 Other | | 0.1083 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 160876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160876 -330.34757 -330.34757 440.88202 286.30862 -107.5629 1143.9003 -330.34757 0 160900 -330.35625 -330.35625 -43.706884 -6.8791533 -60.53103 -63.710468 -330.35625 0 161000 -330.35676 -330.35676 -2.2926539 -3.0733566 -5.554525 1.7499198 -330.35676 0 161100 -330.35676 -330.35676 -1.5503824 -3.2600218 0.76973258 -2.160858 -330.35676 0 161200 -330.35677 -330.35677 -1.4177163 0.46251738 -1.2374835 -3.4781829 -330.35677 0 161300 -330.35677 -330.35677 2.3644013 2.9167475 0.38614043 3.790316 -330.35677 0 161400 -330.35677 -330.35677 0.0040799167 0.0052337152 0.011624421 -0.0046183865 -330.35677 0 161440 -330.35677 -330.35677 0.0027122632 0.0050512361 -0.00062225445 0.003707808 -330.35677 0 Loop time of 0.980738 on 1 procs for 564 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347571785 -330.356771552 -330.356771552 Force two-norm initial, final = 1.51938 9.36247e-06 Force max component initial, final = 1.41643 6.25693e-06 Final line search alpha, max atom move = 1 6.25693e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78348 | 0.78348 | 0.78348 | 0.0 | 79.89 Neigh | 0.064326 | 0.064326 | 0.064326 | 0.0 | 6.56 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 2.77 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.1051 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161440 -330.26083 -330.26083 500.90947 217.78317 -60.882495 1345.8277 -330.26083 0 161500 -330.27276 -330.27276 -3.1000973 14.807624 38.835607 -62.943523 -330.27276 0 161600 -330.27297 -330.27297 3.9262849 1.9805077 6.0085023 3.7898445 -330.27297 0 161700 -330.27297 -330.27297 0.47543537 -0.50196501 1.3094919 0.61877921 -330.27297 0 161800 -330.27297 -330.27297 -0.13674548 -3.1127035 1.6744651 1.0280019 -330.27297 0 161900 -330.27297 -330.27297 0.0018646776 0.0023632314 0.0055220359 -0.0022912346 -330.27297 0 162000 -330.27297 -330.27297 -8.1696348e-05 -0.00023574676 0.0026139132 -0.0026232555 -330.27297 0 162100 -330.27297 -330.27297 -8.6935788e-05 0.00024827032 -4.5844278e-05 -0.00046323341 -330.27297 0 162200 -330.27297 -330.27297 -3.5140238e-07 -3.8327069e-07 -3.5969499e-07 -3.1124146e-07 -330.27297 0 162212 -330.27297 -330.27297 -2.3048413e-09 -6.5798506e-09 7.7376752e-10 -1.1084409e-09 -330.27297 0 Loop time of 1.30701 on 1 procs for 772 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260832718 -330.272973669 -330.272973669 Force two-norm initial, final = 1.75448 4.56848e-11 Force max component initial, final = 1.66697 1.04877e-11 Final line search alpha, max atom move = 1 1.04877e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0627 | 1.0627 | 1.0627 | 0.0 | 81.30 Neigh | 0.072336 | 0.072336 | 0.072336 | 0.0 | 5.53 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1323 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 103 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 : 162212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162212 -330.16648 -330.16648 520.08728 146.04128 -18.737518 1432.9581 -330.16648 0 162300 -330.17964 -330.17964 -56.390802 -29.080822 -95.14884 -44.942745 -330.17964 0 162400 -330.17977 -330.17977 1.4547141 1.7144164 1.1723091 1.4774169 -330.17977 0 162500 -330.17978 -330.17978 -0.36566452 -0.37156798 -0.48509365 -0.24033193 -330.17978 0 162600 -330.17978 -330.17978 0.0097042594 -0.053209295 -0.0026591815 0.084981255 -330.17978 0 162700 -330.17978 -330.17978 -0.0012608702 0.001120394 -0.012689607 0.0077866018 -330.17978 0 162774 -330.17978 -330.17978 -0.0014050342 0.00052740553 -0.0013786973 -0.0033638107 -330.17978 0 Loop time of 1.00099 on 1 procs for 562 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.166479353 -330.179776498 -330.179776498 Force two-norm initial, final = 1.85313 4.70936e-06 Force max component initial, final = 1.77551 4.16675e-06 Final line search alpha, max atom move = 1 4.16675e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78874 | 0.78874 | 0.78874 | 0.0 | 78.80 Neigh | 0.10037 | 0.10037 | 0.10037 | 0.0 | 10.03 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 2.61 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.08497 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162774 -330.07138 -330.07138 515.36456 86.778115 13.230388 1446.0852 -330.07138 0 162800 -330.08378 -330.08378 159.2517 67.115227 304.75248 105.88738 -330.08378 0 162900 -330.08446 -330.08446 -9.4201283 -33.765919 6.5475898 -1.0420552 -330.08446 0 163000 -330.08448 -330.08448 0.77535951 -0.16367026 1.5572075 0.93254125 -330.08448 0 163100 -330.08448 -330.08448 0.74487937 1.1781865 1.1020281 -0.045576512 -330.08448 0 163200 -330.08448 -330.08448 -0.076667816 -0.40517221 -0.366568 0.54173676 -330.08448 0 163300 -330.08448 -330.08448 0.0017275482 0.0020651764 0.0021819559 0.00093551233 -330.08448 0 163400 -330.08448 -330.08448 -0.00027478701 -0.00019409658 -0.00034503154 -0.00028523292 -330.08448 0 163444 -330.08448 -330.08448 -7.1029803e-06 -3.5976302e-06 -2.3306059e-05 5.5947488e-06 -330.08448 0 Loop time of 1.06447 on 1 procs for 670 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 = -330.071384041 -330.084479894 -330.084479894 Force two-norm initial, final = 1.86326 5.58742e-08 Force max component initial, final = 1.79243 2.88993e-08 Final line search alpha, max atom move = 1 2.88993e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84625 | 0.84625 | 0.84625 | 0.0 | 79.50 Neigh | 0.10675 | 0.10675 | 0.10675 | 0.0 | 10.03 Comm | 0.02946 | 0.02946 | 0.02946 | 0.0 | 2.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.06 Other | | 0.08125 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163444 -329.98075 -329.98075 492.79909 42.520231 33.86445 1402.0126 -329.98075 0 163500 -329.99233 -329.99233 36.460532 14.045878 69.329275 26.006443 -329.99233 0 163600 -329.99264 -329.99264 -9.8733247 -7.3522853 -7.3627649 -14.904924 -329.99264 0 163700 -329.99267 -329.99267 0.028367632 -0.013863209 0.35140877 -0.25244266 -329.99267 0 163800 -329.99267 -329.99267 -0.061043899 -0.057629511 -0.095653474 -0.029848713 -329.99267 0 163900 -329.99267 -329.99267 -0.0029484076 0.0067541335 -0.0034000366 -0.01219932 -329.99267 0 163940 -329.99267 -329.99267 -0.0068909845 -0.033465983 0.010098221 0.0026948082 -329.99267 0 Loop time of 0.804553 on 1 procs for 496 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98075016 -329.992669964 -329.992669964 Force two-norm initial, final = 1.80333 4.35713e-05 Force max component initial, final = 1.73847 4.15222e-05 Final line search alpha, max atom move = 1 4.15222e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60387 | 0.60387 | 0.60387 | 0.0 | 75.06 Neigh | 0.10857 | 0.10857 | 0.10857 | 0.0 | 13.49 Comm | 0.02908 | 0.02908 | 0.02908 | 0.0 | 3.61 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.06248 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163940 -329.89798 -329.89798 455.66837 11.052676 45.482604 1310.4698 -329.89798 0 164000 -329.9079 -329.9079 -46.887865 -0.083947011 -109.05846 -31.521191 -329.9079 0 164100 -329.90811 -329.90811 -1.8562257 -1.347422 -2.2972753 -1.9239799 -329.90811 0 164200 -329.90811 -329.90811 0.042094008 -0.32813867 0.31740106 0.13701964 -329.90811 0 164300 -329.90811 -329.90811 1.4761199 1.6647883 2.3967843 0.36678707 -329.90811 0 164400 -329.90811 -329.90811 0.0062283258 -0.022010842 0.029591895 0.011103924 -329.90811 0 164500 -329.90811 -329.90811 -0.021019703 -0.033160016 -0.010639211 -0.019259881 -329.90811 0 164600 -329.90811 -329.90811 -0.0067771315 -0.0041012113 -0.006265864 -0.0099643192 -329.90811 0 164700 -329.90811 -329.90811 3.5748376e-06 2.4282018e-05 2.3320828e-05 -3.6878334e-05 -329.90811 0 164800 -329.90811 -329.90811 -7.528177e-07 -4.7539826e-07 -8.9131134e-07 -8.9174349e-07 -329.90811 0 164832 -329.90811 -329.90811 2.8630653e-08 4.0804948e-08 1.4886132e-08 3.0200879e-08 -329.90811 0 Loop time of 1.38979 on 1 procs for 892 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 = -329.897981965 -329.908113076 -329.908113076 Force two-norm initial, final = 1.68427 6.84144e-11 Force max component initial, final = 1.62558 5.0645e-11 Final line search alpha, max atom move = 1 5.0645e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 83.11 Neigh | 0.05156 | 0.05156 | 0.05156 | 0.0 | 3.71 Comm | 0.057906 | 0.057906 | 0.057906 | 0.0 | 4.17 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.07 Other | | 0.1241 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164832 -329.8248 -329.8248 403.16504 -17.579124 47.281994 1179.7922 -329.8248 0 164900 -329.83273 -329.83273 -42.02467 -34.925713 -84.368414 -6.779883 -329.83273 0 165000 -329.83284 -329.83284 0.16304415 0.45309601 -0.22822599 0.26426241 -329.83284 0 165100 -329.83284 -329.83284 1.1215954 2.4443597 0.0048588344 0.91556755 -329.83284 0 165200 -329.83284 -329.83284 0.60851839 0.63733941 0.62660576 0.56161002 -329.83284 0 165300 -329.83284 -329.83284 0.025304069 0.032458512 0.051633994 -0.0081802999 -329.83284 0 165400 -329.83284 -329.83284 0.016530647 -0.054359087 0.066980677 0.036970351 -329.83284 0 165500 -329.83284 -329.83284 0.020184853 0.091438039 -0.033771201 0.0028877199 -329.83284 0 165599 -329.83284 -329.83284 -0.0068680133 -0.0086576712 0.00082712506 -0.012773494 -329.83284 0 Loop time of 1.20157 on 1 procs for 767 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 = -329.824802389 -329.832844045 -329.832844045 Force two-norm initial, final = 1.51596 3.17389e-05 Force max component initial, final = 1.46401 1.58487e-05 Final line search alpha, max atom move = 1 1.58487e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96075 | 0.96075 | 0.96075 | 0.0 | 79.96 Neigh | 0.080086 | 0.080086 | 0.080086 | 0.0 | 6.67 Comm | 0.05557 | 0.05557 | 0.05557 | 0.0 | 4.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.1043 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 165599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165599 -329.76156 -329.76156 339.6624 -44.507997 40.703671 1022.7915 -329.76156 0 165600 -329.76199 -329.76199 -349.15908 -495.18162 -444.49527 -107.80035 -329.76199 0 165700 -329.7675 -329.7675 9.8272805 37.924479 -3.7339746 -4.7086632 -329.7675 0 165800 -329.76752 -329.76752 -2.249178 0.90118068 0.63811883 -8.2868334 -329.76752 0 165900 -329.76752 -329.76752 0.71486795 1.4954122 0.27527675 0.37391491 -329.76752 0 166000 -329.76752 -329.76752 -0.037894391 0.0058133947 -0.012782627 -0.10671394 -329.76752 0 166100 -329.76752 -329.76752 -0.0016305382 -0.0012916087 -0.001554224 -0.0020457818 -329.76752 0 166200 -329.76752 -329.76752 -1.461456e-07 -1.3206278e-06 5.8890042e-07 2.9329054e-07 -329.76752 0 166296 -329.76752 -329.76752 1.0576948e-07 9.0515657e-08 9.7058058e-08 1.2973474e-07 -329.76752 0 Loop time of 1.09266 on 1 procs for 697 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 = -329.761558917 -329.767520071 -329.767520071 Force two-norm initial, final = 1.31482 2.30629e-10 Force max component initial, final = 1.26961 1.61024e-10 Final line search alpha, max atom move = 1 1.61024e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9414 | 0.9414 | 0.9414 | 0.0 | 86.16 Neigh | 0.066813 | 0.066813 | 0.066813 | 0.0 | 6.11 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 3.07 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.05008 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 166296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166296 -329.70804 -329.70804 274.0386 -60.948794 29.933058 853.13155 -329.70804 0 166300 -329.70909 -329.70909 -255.31311 -489.64961 -637.90696 361.61725 -329.70909 0 166400 -329.71216 -329.71216 -12.675465 3.1173355 -16.94865 -24.19508 -329.71216 0 166500 -329.71216 -329.71216 0.29084299 0.285347 0.89843477 -0.31125281 -329.71216 0 166600 -329.71217 -329.71217 0.088421959 0.038142284 0.64372453 -0.41660094 -329.71217 0 166700 -329.71217 -329.71217 -0.64948583 -0.36291807 -1.0209886 -0.5645508 -329.71217 0 166800 -329.71217 -329.71217 -0.0057278868 -0.016922137 -0.00060437993 0.00034285627 -329.71217 0 166878 -329.71217 -329.71217 -0.076590723 -0.04028257 -0.097149547 -0.092340051 -329.71217 0 Loop time of 0.870082 on 1 procs for 582 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.708044616 -329.712165206 -329.712165206 Force two-norm initial, final = 1.09799 0.000177077 Force max component initial, final = 1.05931 0.000120651 Final line search alpha, max atom move = 1 0.000120651 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71244 | 0.71244 | 0.71244 | 0.0 | 81.88 Neigh | 0.056947 | 0.056947 | 0.056947 | 0.0 | 6.54 Comm | 0.047057 | 0.047057 | 0.047057 | 0.0 | 5.41 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.06 Other | | 0.05298 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 166878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166878 -329.66415 -329.66415 212.65629 -60.321537 18.096726 680.19367 -329.66415 0 166900 -329.66654 -329.66654 -81.599864 -53.109975 -152.00355 -39.686063 -329.66654 0 167000 -329.66676 -329.66676 1.9223807 1.5443855 1.1414206 3.0813361 -329.66676 0 167100 -329.66677 -329.66677 0.040956087 0.18831145 0.061033656 -0.12647684 -329.66677 0 167200 -329.66677 -329.66677 0.039416624 0.025328718 0.05608728 0.036833875 -329.66677 0 167300 -329.66677 -329.66677 -6.7754383e-05 7.2889225e-06 -6.1232183e-05 -0.00014931989 -329.66677 0 167400 -329.66677 -329.66677 1.153442e-08 -6.7166953e-09 2.8563784e-08 1.2756171e-08 -329.66677 0 167500 -329.66677 -329.66677 -7.1478853e-09 -4.2521491e-09 -9.2726262e-09 -7.9188807e-09 -329.66677 0 167504 -329.66677 -329.66677 -4.253858e-09 -9.775108e-09 9.8769958e-09 -1.2863462e-08 -329.66677 0 Loop time of 0.589752 on 1 procs for 626 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 = -329.664145734 -329.666768559 -329.666768559 Force two-norm initial, final = 0.876327 2.67226e-11 Force max component initial, final = 0.844772 1.59747e-11 Final line search alpha, max atom move = 1 1.59747e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 82.04 Neigh | 0.028575 | 0.028575 | 0.028575 | 0.0 | 4.85 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 2.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.06097 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 167504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167504 -329.6301 -329.6301 159.66059 -39.381926 7.9643169 510.39937 -329.6301 0 167600 -329.63158 -329.63158 -1.1828625 -0.67528178 -0.43437594 -2.4389297 -329.63158 0 167700 -329.63159 -329.63159 -0.55923109 -0.50250241 -0.38030502 -0.79488584 -329.63159 0 167800 -329.63159 -329.63159 -0.33012722 0.06673244 -0.031902912 -1.0252112 -329.63159 0 167900 -329.63159 -329.63159 -0.02599831 0.039911946 -0.012932624 -0.10497425 -329.63159 0 168000 -329.63159 -329.63159 -0.077065676 -0.047718609 -0.12048988 -0.062988542 -329.63159 0 168100 -329.63159 -329.63159 -0.032765683 -0.0013424838 -0.045080375 -0.05187419 -329.63159 0 168200 -329.63159 -329.63159 -0.13598839 -0.16231795 -0.014607333 -0.2310399 -329.63159 0 168300 -329.63159 -329.63159 8.8800022e-06 8.8686749e-05 0.00011280942 -0.00017485617 -329.63159 0 168400 -329.63159 -329.63159 7.9511929e-07 -3.1467999e-06 4.2393866e-06 1.2927711e-06 -329.63159 0 168498 -329.63159 -329.63159 -2.1842093e-08 -7.2734678e-08 -2.6075112e-09 9.8159091e-09 -329.63159 0 Loop time of 1.47846 on 1 procs for 994 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 = -329.630100847 -329.631590256 -329.631590256 Force two-norm initial, final = 0.656944 1.04219e-10 Force max component initial, final = 0.634011 9.03682e-11 Final line search alpha, max atom move = 1 9.03682e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 89.01 Neigh | 0.022002 | 0.022002 | 0.022002 | 0.0 | 1.49 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 1.52 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1169 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 168498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168498 -329.60656 -329.60656 112.77315 -7.1097042 1.0527022 344.37645 -329.60656 0 168500 -329.60663 -329.60663 -8.1742112 7.8344902 8.8657784 -41.222902 -329.60663 0 168600 -329.60725 -329.60725 3.3530866 4.5934808 2.0121914 3.4535875 -329.60725 0 168700 -329.60726 -329.60726 -0.18717537 0.050119596 -0.33581871 -0.27582701 -329.60726 0 168800 -329.60726 -329.60726 -0.46112036 -0.29076389 -0.58185694 -0.51074024 -329.60726 0 168900 -329.60726 -329.60726 0.019958015 0.024153289 -0.0032456317 0.038966388 -329.60726 0 169000 -329.60726 -329.60726 -0.0010480781 0.0010646223 -0.0007520217 -0.0034568348 -329.60726 0 169100 -329.60726 -329.60726 0.00024960713 0.00033746884 0.0001694677 0.00024188486 -329.60726 0 169200 -329.60726 -329.60726 2.8091626e-06 4.5022134e-06 1.8270767e-06 2.0981976e-06 -329.60726 0 169287 -329.60726 -329.60726 -4.8702712e-09 -4.0507759e-09 -3.9500661e-09 -6.6099716e-09 -329.60726 0 Loop time of 1.16702 on 1 procs for 789 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.606562327 -329.607255422 -329.607255422 Force two-norm initial, final = 0.442276 1.37274e-11 Force max component initial, final = 0.42784 8.21178e-12 Final line search alpha, max atom move = 1 8.21178e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92925 | 0.92925 | 0.92925 | 0.0 | 79.63 Neigh | 0.055087 | 0.055087 | 0.055087 | 0.0 | 4.72 Comm | 0.083622 | 0.083622 | 0.083622 | 0.0 | 7.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.09817 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 73 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 : 169287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169287 -329.59435 -329.59435 62.374297 11.671769 -1.6534165 177.10454 -329.59435 0 169300 -329.59453 -329.59453 -14.096002 1.4511571 -11.592775 -32.146388 -329.59453 0 169400 -329.59455 -329.59455 -0.029286865 -1.134056 -0.28665613 1.3328515 -329.59455 0 169500 -329.59455 -329.59455 -0.046219425 -1.2096834 0.17725597 0.89376913 -329.59455 0 169600 -329.59455 -329.59455 -0.17135146 -0.1778981 -0.14484959 -0.19130669 -329.59455 0 169700 -329.59455 -329.59455 0.0028186328 -0.051012936 0.07966366 -0.020194826 -329.59455 0 169800 -329.59455 -329.59455 0.0012435123 -0.00010565317 0.0022223313 0.0016138588 -329.59455 0 169900 -329.59455 -329.59455 2.7237493e-06 3.7134631e-06 7.8779592e-06 -3.4201744e-06 -329.59455 0 170000 -329.59455 -329.59455 4.8502284e-07 1.3413302e-07 1.3058127e-07 1.1903542e-06 -329.59455 0 170100 -329.59455 -329.59455 5.4118591e-09 8.379149e-08 -5.8993248e-08 -8.5626646e-09 -329.59455 0 170189 -329.59455 -329.59455 7.6680044e-10 2.659471e-09 1.8688454e-09 -2.227915e-09 -329.59455 0 Loop time of 0.85 on 1 procs for 902 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 = -329.594351334 -329.594548266 -329.594548266 Force two-norm initial, final = 0.228347 7.5652e-12 Force max component initial, final = 0.22005 3.30452e-12 Final line search alpha, max atom move = 1 3.30452e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74053 | 0.74053 | 0.74053 | 0.0 | 87.12 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 1.70 Comm | 0.028966 | 0.028966 | 0.028966 | 0.0 | 3.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.06506 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170189 -329.59396 -329.59396 2.1179632 1.6926034 -1.2698005 5.9310866 -329.59396 0 170200 -329.59397 -329.59397 -4.5201672 -4.6297528 2.2120952 -11.142844 -329.59397 0 170300 -329.59397 -329.59397 -1.020181 0.45351636 -2.3075164 -1.206543 -329.59397 0 170400 -329.59397 -329.59397 -1.0267545 -0.84735501 -1.4823616 -0.75054675 -329.59397 0 170500 -329.59397 -329.59397 0.0077577213 0.050411408 -0.028325149 0.0011869052 -329.59397 0 170600 -329.59397 -329.59397 -2.4672444e-05 -0.00059481093 0.00014807302 0.00037272058 -329.59397 0 170700 -329.59397 -329.59397 -5.0786572e-05 -0.00027031815 4.4722866e-05 7.3235569e-05 -329.59397 0 170758 -329.59397 -329.59397 -4.4623151e-08 2.0767949e-07 5.9180093e-06 -6.2595582e-06 -329.59397 0 Loop time of 0.810274 on 1 procs for 569 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593957494 -329.593971132 -329.593971132 Force two-norm initial, final = 0.0173921 1.07554e-08 Force max component initial, final = 0.00736973 7.77788e-09 Final line search alpha, max atom move = 1 7.77788e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69104 | 0.69104 | 0.69104 | 0.0 | 85.28 Neigh | 0.0077586 | 0.0077586 | 0.0077586 | 0.0 | 0.96 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 2.71 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.07 Other | | 0.08888 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170758 -329.60539 -329.60539 -57.238561 -10.878257 -0.58223611 -160.25519 -329.60539 0 170800 -329.60555 -329.60555 2.9335905 -2.8411611 6.3182846 5.3236481 -329.60555 0 170900 -329.60555 -329.60555 -1.6741319 -6.0597842 -0.66727146 1.7046598 -329.60555 0 171000 -329.60556 -329.60556 0.13338441 0.3913158 0.097463411 -0.088625981 -329.60556 0 171100 -329.60556 -329.60556 0.046354656 0.00045743626 0.11151407 0.027092457 -329.60556 0 171200 -329.60556 -329.60556 0.0025105325 0.0042700614 0.0034482176 -0.0001866816 -329.60556 0 171251 -329.60556 -329.60556 -0.00020695578 -0.0001860367 -0.00022113844 -0.00021369219 -329.60556 0 Loop time of 0.734291 on 1 procs for 493 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.605389085 -329.605555284 -329.605555284 Force two-norm initial, final = 0.206559 7.96783e-07 Force max component initial, final = 0.199127 2.74761e-07 Final line search alpha, max atom move = 1 2.74761e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62997 | 0.62997 | 0.62997 | 0.0 | 85.79 Neigh | 0.023929 | 0.023929 | 0.023929 | 0.0 | 3.26 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 2.72 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.07 Other | | 0.05986 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 171251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171251 -329.62824 -329.62824 -104.01738 3.4816303 -2.4798849 -313.05389 -329.62824 0 171300 -329.62884 -329.62884 0.43117177 25.472669 -8.5044581 -15.674696 -329.62884 0 171400 -329.62886 -329.62886 -1.2310434 -0.6112251 -0.622586 -2.4593192 -329.62886 0 171500 -329.62886 -329.62886 -0.091141242 0.40694701 0.0080497458 -0.68842048 -329.62886 0 171600 -329.62886 -329.62886 0.2347329 0.15431667 0.15262085 0.39726117 -329.62886 0 171700 -329.62886 -329.62886 8.4647945e-05 -0.00055209808 -0.0006619095 0.0014679514 -329.62886 0 171800 -329.62886 -329.62886 0.0002113191 0.00028710514 8.6956355e-05 0.00025989579 -329.62886 0 171818 -329.62886 -329.62886 6.6599322e-05 3.2235065e-05 -0.00011550852 0.00028307142 -329.62886 0 Loop time of 0.834596 on 1 procs for 567 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 = -329.628244816 -329.628858769 -329.628858769 Force two-norm initial, final = 0.402052 4.79078e-07 Force max component initial, final = 0.388968 3.51722e-07 Final line search alpha, max atom move = 1 3.51722e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6952 | 0.6952 | 0.6952 | 0.0 | 83.30 Neigh | 0.034791 | 0.034791 | 0.034791 | 0.0 | 4.17 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 3.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.06 Other | | 0.07079 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 171818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171818 -329.66182 -329.66182 -143.96698 33.464255 -8.3276166 -457.03757 -329.66182 0 171900 -329.66313 -329.66313 2.1742495 28.486864 -20.518966 -1.4451491 -329.66313 0 172000 -329.66315 -329.66315 -0.26769035 0.12449418 -0.52898073 -0.39858451 -329.66315 0 172100 -329.66315 -329.66315 -0.45455391 -0.78901273 0.13244006 -0.70708906 -329.66315 0 172200 -329.66315 -329.66315 -0.51153831 -0.37375387 -0.70319228 -0.45766877 -329.66315 0 172300 -329.66315 -329.66315 0.048235152 0.048931906 0.043036831 0.05273672 -329.66315 0 172400 -329.66315 -329.66315 2.1954901e-05 0.00054660138 -0.0004746779 -6.0587739e-06 -329.66315 0 172500 -329.66315 -329.66315 -2.1990097e-07 6.55442e-06 2.1746187e-06 -9.3887416e-06 -329.66315 0 172600 -329.66315 -329.66315 -2.9322659e-09 8.2227486e-10 -5.7211151e-09 -3.8979573e-09 -329.66315 0 172641 -329.66315 -329.66315 -1.3690514e-09 2.575484e-09 -6.6799358e-10 -6.0146445e-09 -329.66315 0 Loop time of 1.02697 on 1 procs for 823 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.661821547 -329.663148562 -329.663148562 Force two-norm initial, final = 0.588302 1.94662e-11 Force max component initial, final = 0.567811 7.4728e-12 Final line search alpha, max atom move = 1 7.4728e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88383 | 0.88383 | 0.88383 | 0.0 | 86.06 Neigh | 0.047027 | 0.047027 | 0.047027 | 0.0 | 4.58 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 1.78 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.07693 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 172641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172641 -329.70556 -329.70556 -188.44214 53.09633 -17.379258 -601.0435 -329.70556 0 172700 -329.70786 -329.70786 -16.787478 -26.582485 -14.781029 -8.9989212 -329.70786 0 172800 -329.70789 -329.70789 0.2118174 0.40068268 -0.096532533 0.33130205 -329.70789 0 172900 -329.7079 -329.7079 0.12794251 0.25479424 -0.22676437 0.35579767 -329.7079 0 173000 -329.7079 -329.7079 0.0048197953 -0.01711517 0.025058524 0.0065160322 -329.7079 0 173069 -329.7079 -329.7079 0.0096386445 0.013624119 0.009570591 0.0057212238 -329.7079 0 Loop time of 0.393357 on 1 procs for 428 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 = -329.70555582 -329.707895436 -329.707895436 Force two-norm initial, final = 0.774454 2.82154e-05 Force max component initial, final = 0.746619 1.69192e-05 Final line search alpha, max atom move = 1 1.69192e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31469 | 0.31469 | 0.31469 | 0.0 | 80.00 Neigh | 0.028546 | 0.028546 | 0.028546 | 0.0 | 7.26 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.93 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.0381 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 173069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173069 -329.75939 -329.75939 -241.24566 51.97229 -27.806663 -747.9026 -329.75939 0 173100 -329.76289 -329.76289 -13.001833 -11.76957 -21.049166 -6.1867642 -329.76289 0 173200 -329.76308 -329.76308 1.7288149 0.51729644 2.7360822 1.9330662 -329.76308 0 173300 -329.76308 -329.76308 -0.28285164 -0.027454847 -0.28608767 -0.53501241 -329.76308 0 173400 -329.76308 -329.76308 -0.20689687 -0.0013992122 -0.3173932 -0.30189819 -329.76308 0 173500 -329.76308 -329.76308 0.016662655 0.038081289 0.035667133 -0.023760455 -329.76308 0 173600 -329.76308 -329.76308 0.0011584712 0.00054878021 0.00031738453 0.0026092489 -329.76308 0 173700 -329.76308 -329.76308 -1.0647163e-05 -9.3886145e-06 7.5355171e-06 -3.0088392e-05 -329.76308 0 173800 -329.76308 -329.76308 -8.5250612e-09 1.7621127e-07 -2.2007987e-07 1.8293419e-08 -329.76308 0 173900 -329.76308 -329.76308 7.5140737e-09 6.0018222e-08 -2.8435858e-08 -9.0401429e-09 -329.76308 0 173981 -329.76308 -329.76308 2.945438e-10 -2.3417361e-09 3.0010616e-09 2.2430586e-10 -329.76308 0 Loop time of 1.32869 on 1 procs for 912 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 = -329.759385031 -329.763081803 -329.763081803 Force two-norm initial, final = 0.962164 4.87728e-12 Force max component initial, final = 0.92888 3.7265e-12 Final line search alpha, max atom move = 1 3.7265e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0588 | 1.0588 | 1.0588 | 0.0 | 79.69 Neigh | 0.072164 | 0.072164 | 0.072164 | 0.0 | 5.43 Comm | 0.069568 | 0.069568 | 0.069568 | 0.0 | 5.24 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.016523 | 0.016523 | 0.016523 | 0.0 | 1.24 Other | | 0.1115 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 173981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173981 -329.82376 -329.82376 -298.64742 34.060562 -37.370455 -892.63236 -329.82376 0 174000 -329.82873 -329.82873 -79.683746 -0.71061981 -29.689905 -208.65071 -329.82873 0 174100 -329.82914 -329.82914 -7.0931747 -6.8578072 -7.2526335 -7.1690834 -329.82914 0 174200 -329.82914 -329.82914 0.40018979 -0.45653117 -0.3325934 1.9896939 -329.82914 0 174300 -329.82914 -329.82914 0.082668494 0.03394603 0.10791895 0.10614051 -329.82914 0 174400 -329.82914 -329.82914 0.0060636186 0.0099324093 0.031492487 -0.02323404 -329.82914 0 174500 -329.82914 -329.82914 1.1207455e-05 -0.00010209447 8.7506281e-05 4.8210553e-05 -329.82914 0 174600 -329.82914 -329.82914 -3.5142308e-06 -4.0906577e-06 -3.2499877e-06 -3.2020471e-06 -329.82914 0 174700 -329.82914 -329.82914 1.581724e-09 1.227505e-08 -4.0055882e-08 3.2526005e-08 -329.82914 0 174785 -329.82914 -329.82914 4.4660734e-09 -3.1123593e-09 9.5207166e-09 6.9898629e-09 -329.82914 0 Loop time of 1.2756 on 1 procs for 804 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.823759758 -329.829143619 -329.829143619 Force two-norm initial, final = 1.14634 2.03579e-11 Force max component initial, final = 1.10837 1.18187e-11 Final line search alpha, max atom move = 1 1.18187e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 84.44 Neigh | 0.045724 | 0.045724 | 0.045724 | 0.0 | 3.58 Comm | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.54 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1194 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 174785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174785 -329.89926 -329.89926 -352.1563 8.2809062 -43.296678 -1021.4531 -329.89926 0 174800 -329.90571 -329.90571 -19.052913 -21.622517 -36.514836 0.97861284 -329.90571 0 174900 -329.9065 -329.9065 4.6544955 4.8103284 7.2130509 1.9401071 -329.9065 0 175000 -329.90651 -329.90651 1.8627917 1.5906538 1.8262379 2.1714833 -329.90651 0 175100 -329.90651 -329.90651 -0.073186277 0.46168446 -0.90948649 0.2282432 -329.90651 0 175200 -329.90651 -329.90651 0.025947936 0.011267202 0.030672618 0.035903989 -329.90651 0 175300 -329.90651 -329.90651 -0.0020197445 -0.0028186589 0.0034048354 -0.0066454099 -329.90651 0 175400 -329.90651 -329.90651 6.1839498e-05 -0.00092691747 0.00053339318 0.00057904279 -329.90651 0 175480 -329.90651 -329.90651 0.001012644 0.00050535028 0.0011597283 0.0013728536 -329.90651 0 Loop time of 1.07622 on 1 procs for 695 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 = -329.899258045 -329.906509428 -329.906509428 Force two-norm initial, final = 1.31109 3.05153e-06 Force max component initial, final = 1.26796 1.7044e-06 Final line search alpha, max atom move = 1 1.7044e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80399 | 0.80399 | 0.80399 | 0.0 | 74.70 Neigh | 0.065787 | 0.065787 | 0.065787 | 0.0 | 6.11 Comm | 0.061892 | 0.061892 | 0.061892 | 0.0 | 5.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.06 Other | | 0.1438 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 175480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175480 -329.98568 -329.98568 -390.45506 -14.524634 -42.031814 -1114.8087 -329.98568 0 175500 -329.99402 -329.99402 7.7240147 15.548174 6.0705876 1.5532824 -329.99402 0 175600 -329.99465 -329.99465 -3.7614618 -7.8480457 -0.27600243 -3.1603371 -329.99465 0 175700 -329.99466 -329.99466 -1.389374 -1.8999863 -0.52079821 -1.7473375 -329.99466 0 175800 -329.99466 -329.99466 0.56568509 0.74815195 0.33506573 0.61383758 -329.99466 0 175900 -329.99466 -329.99466 -0.93387011 -1.3660575 -0.74863401 -0.68691883 -329.99466 0 176000 -329.99466 -329.99466 0.017377348 0.059325581 0.030650489 -0.037844027 -329.99466 0 176075 -329.99466 -329.99466 0.0035061961 -0.0096065922 -0.0065441605 0.026669341 -329.99466 0 Loop time of 0.767923 on 1 procs for 595 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985675276 -329.994656461 -329.994656461 Force two-norm initial, final = 1.43195 5.70312e-05 Force max component initial, final = 1.38338 3.30997e-05 Final line search alpha, max atom move = 1 3.30997e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57523 | 0.57523 | 0.57523 | 0.0 | 74.91 Neigh | 0.097868 | 0.097868 | 0.097868 | 0.0 | 12.74 Comm | 0.035514 | 0.035514 | 0.035514 | 0.0 | 4.62 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.07 Other | | 0.05864 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 96 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 : 176075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176075 -330.08091 -330.08091 -408.49347 -32.80386 -31.758511 -1160.9181 -330.08091 0 176100 -330.09059 -330.09059 -28.546711 68.648955 22.17319 -176.46228 -330.09059 0 176200 -330.09115 -330.09115 3.6705134 2.9305995 2.5506099 5.5303308 -330.09115 0 176300 -330.09117 -330.09117 0.082195814 0.089330152 -0.14509603 0.30235332 -330.09117 0 176400 -330.09117 -330.09117 0.43752804 0.29323264 0.17050384 0.84884763 -330.09117 0 176500 -330.09117 -330.09117 0.014568013 0.060939548 0.016423916 -0.033659425 -330.09117 0 176550 -330.09117 -330.09117 0.0054762698 0.012593612 -0.02697522 0.030810418 -330.09117 0 Loop time of 0.373062 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.080908162 -330.091173401 -330.091173401 Force two-norm initial, final = 1.49341 6.4584e-05 Force max component initial, final = 1.44007 3.82267e-05 Final line search alpha, max atom move = 1 3.82267e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28927 | 0.28927 | 0.28927 | 0.0 | 77.54 Neigh | 0.037297 | 0.037297 | 0.037297 | 0.0 | 10.00 Comm | 0.01272 | 0.01272 | 0.01272 | 0.0 | 3.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.12 Other | | 0.03323 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176550 -330.18073 -330.18073 -410.46961 -57.518474 -13.81291 -1160.0774 -330.18073 0 176600 -330.19137 -330.19137 35.640158 112.07765 35.473892 -40.631073 -330.19137 0 176700 -330.19165 -330.19165 0.40155114 0.47171796 0.64580925 0.08712622 -330.19165 0 176800 -330.19166 -330.19166 0.15501466 0.70505956 -0.84522631 0.60521074 -330.19166 0 176900 -330.19166 -330.19166 0.046514528 -0.10683257 0.070828641 0.17554752 -330.19166 0 177000 -330.19166 -330.19166 -0.12391101 -0.11771158 -0.16054064 -0.093480808 -330.19166 0 177100 -330.19166 -330.19166 0.03200711 0.12550285 0.063193678 -0.092675201 -330.19166 0 177200 -330.19166 -330.19166 -0.0078576742 -0.0087765793 -0.02978371 0.014987267 -330.19166 0 177300 -330.19166 -330.19166 -5.2930467e-08 -1.6419414e-05 -1.8309252e-05 3.4569874e-05 -330.19166 0 177388 -330.19166 -330.19166 1.5241986e-07 4.2746229e-07 -5.3896665e-08 8.3693939e-08 -330.19166 0 Loop time of 1.29905 on 1 procs for 838 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 = -330.180733165 -330.191656504 -330.191656504 Force two-norm initial, final = 1.49565 5.80509e-10 Force max component initial, final = 1.43851 5.29753e-10 Final line search alpha, max atom move = 1 5.29753e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 81.37 Neigh | 0.050707 | 0.050707 | 0.050707 | 0.0 | 3.90 Comm | 0.068599 | 0.068599 | 0.068599 | 0.0 | 5.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.1217 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 107 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 : 177388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177388 -330.27925 -330.27925 -394.82135 -91.249077 13.545188 -1106.7602 -330.27925 0 177400 -330.28878 -330.28878 93.560862 320.74638 -100.90804 60.844241 -330.28878 0 177500 -330.28993 -330.28993 -14.066667 -29.14822 -25.010296 11.958515 -330.28993 0 177600 -330.28995 -330.28995 1.4218255 1.3958425 -0.081688987 2.9513229 -330.28995 0 177700 -330.28995 -330.28995 0.041951189 0.43426635 0.26035187 -0.56876465 -330.28995 0 177800 -330.28995 -330.28995 -0.31954436 -0.31457382 -0.38569034 -0.25836893 -330.28995 0 177900 -330.28995 -330.28995 -0.014832276 -0.019422886 0.0027621846 -0.027836127 -330.28995 0 178000 -330.28995 -330.28995 -0.046057405 0.0071006594 -0.069523503 -0.075749371 -330.28995 0 178100 -330.28995 -330.28995 0.035884688 0.040195485 0.031270198 0.036188381 -330.28995 0 178200 -330.28995 -330.28995 -0.0013094428 -0.0031671317 7.9120676e-05 -0.00084031736 -330.28995 0 178300 -330.28995 -330.28995 -7.9145569e-05 -0.00029679421 0.00012212787 -6.2770367e-05 -330.28995 0 178400 -330.28995 -330.28995 8.8819068e-06 1.7697184e-06 -1.8572791e-07 2.506173e-05 -330.28995 0 178500 -330.28995 -330.28995 9.9558497e-08 2.3868152e-07 -5.3745128e-08 1.137391e-07 -330.28995 0 178537 -330.28995 -330.28995 -2.1159326e-08 2.5806543e-10 -7.7279355e-08 1.3543311e-08 -330.28995 0 Loop time of 1.74569 on 1 procs for 1149 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279249331 -330.289954812 -330.289954812 Force two-norm initial, final = 1.43211 9.76267e-11 Force max component initial, final = 1.37191 9.57565e-11 Final line search alpha, max atom move = 1 9.57565e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4455 | 1.4455 | 1.4455 | 0.0 | 82.80 Neigh | 0.082704 | 0.082704 | 0.082704 | 0.0 | 4.74 Comm | 0.052567 | 0.052567 | 0.052567 | 0.0 | 3.01 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1636 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178537 -330.36901 -330.36901 -353.57875 -128.25539 50.891022 -983.37189 -330.36901 0 178600 -330.3782 -330.3782 -14.532102 -87.068092 -3.1981943 46.66998 -330.3782 0 178700 -330.37827 -330.37827 0.098568388 1.3072166 1.9094597 -2.9209712 -330.37827 0 178800 -330.37827 -330.37827 -1.2062718 -0.25271786 -2.8953682 -0.47072941 -330.37827 0 178900 -330.37827 -330.37827 -0.051884828 -0.056709705 0.037539596 -0.13648437 -330.37827 0 179000 -330.37827 -330.37827 -0.041539833 -0.080859048 -0.052391552 0.0086311008 -330.37827 0 179100 -330.37827 -330.37827 -0.0026419432 0.0029768896 0.0077824336 -0.018685153 -330.37827 0 179200 -330.37827 -330.37827 -0.0021960646 -0.0013280127 -0.0055380634 0.00027788217 -330.37827 0 179300 -330.37827 -330.37827 7.2492568e-10 2.2196927e-06 -1.6035775e-06 -6.1394039e-07 -330.37827 0 179400 -330.37827 -330.37827 5.9076836e-09 4.0488726e-09 6.5300977e-09 7.1440804e-09 -330.37827 0 179439 -330.37827 -330.37827 -3.8400321e-09 -2.7493043e-09 -4.5386705e-09 -4.2321216e-09 -330.37827 0 Loop time of 1.42702 on 1 procs for 902 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369010109 -330.378273171 -330.378273171 Force two-norm initial, final = 1.28174 9.36944e-12 Force max component initial, final = 1.21856 5.62183e-12 Final line search alpha, max atom move = 1 5.62183e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 82.76 Neigh | 0.074077 | 0.074077 | 0.074077 | 0.0 | 5.19 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 1.59 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1481 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 179439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179439 -330.44164 -330.44164 -276.34888 -158.91705 93.379597 -763.5092 -330.44164 0 179500 -330.44789 -330.44789 -25.118873 -61.041582 -0.30287126 -14.012167 -330.44789 0 179600 -330.44802 -330.44802 3.4549044 3.4993059 3.8072877 3.0581197 -330.44802 0 179700 -330.44802 -330.44802 -0.011953256 -0.10295497 -0.14423066 0.21132587 -330.44802 0 179800 -330.44802 -330.44802 -0.18517621 -0.23079273 -0.17141975 -0.15331616 -330.44802 0 179900 -330.44802 -330.44802 6.5636295e-05 8.3936534e-05 -6.8682272e-06 0.00011984058 -330.44802 0 180000 -330.44802 -330.44802 2.1879043e-05 2.5912609e-05 2.6619428e-05 1.3105092e-05 -330.44802 0 180100 -330.44802 -330.44802 1.5746145e-07 1.4904901e-07 1.2919873e-07 1.9413661e-07 -330.44802 0 180163 -330.44802 -330.44802 -1.8320861e-09 -2.8155586e-09 8.4317446e-10 -3.5238743e-09 -330.44802 0 Loop time of 1.19448 on 1 procs for 724 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441638322 -330.448018318 -330.448018318 Force two-norm initial, final = 1.01399 7.77223e-12 Force max component initial, final = 0.945837 4.36652e-12 Final line search alpha, max atom move = 1 4.36652e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94063 | 0.94063 | 0.94063 | 0.0 | 78.75 Neigh | 0.073026 | 0.073026 | 0.073026 | 0.0 | 6.11 Comm | 0.03474 | 0.03474 | 0.03474 | 0.0 | 2.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1452 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 180163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180163 -330.48991 -330.48991 -155.49584 -164.50778 135.77257 -437.75231 -330.48991 0 180200 -330.49232 -330.49232 21.452773 38.104576 17.060801 9.1929426 -330.49232 0 180300 -330.49244 -330.49244 -23.412733 -29.255206 -34.141816 -6.8411758 -330.49244 0 180400 -330.49245 -330.49245 0.41793449 -0.3870285 -0.32681206 1.967644 -330.49245 0 180500 -330.49245 -330.49245 -0.16689213 -0.50105596 -0.059929416 0.060308989 -330.49245 0 180600 -330.49245 -330.49245 -0.0087065555 -0.011998188 -0.011279846 -0.0028416326 -330.49245 0 180669 -330.49245 -330.49245 0.00075472188 -0.00074919303 0.00100147 0.0020118887 -330.49245 0 Loop time of 0.86755 on 1 procs for 506 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.489907523 -330.492448594 -330.492448594 Force two-norm initial, final = 0.626865 3.28788e-06 Force max component initial, final = 0.542157 2.49218e-06 Final line search alpha, max atom move = 1 2.49218e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70706 | 0.70706 | 0.70706 | 0.0 | 81.50 Neigh | 0.075343 | 0.075343 | 0.075343 | 0.0 | 8.68 Comm | 0.030648 | 0.030648 | 0.030648 | 0.0 | 3.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.07 Other | | 0.05381 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 180669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180669 -330.51068 -330.51068 -37.382598 -163.14059 173.27346 -122.28067 -330.51068 0 180700 -330.51097 -330.51097 -0.15326934 0.098579104 -4.3338568 3.7754697 -330.51097 0 180800 -330.51099 -330.51099 -0.80750754 -0.80913647 -0.31914438 -1.2942418 -330.51099 0 180900 -330.51099 -330.51099 1.0952515 0.46285623 2.0042682 0.81863014 -330.51099 0 181000 -330.51099 -330.51099 0.05897969 0.01772547 0.10778164 0.051431958 -330.51099 0 181100 -330.51099 -330.51099 0.093989866 -0.064341952 0.7718357 -0.42552415 -330.51099 0 181200 -330.51099 -330.51099 0.14767889 0.048197792 0.19983358 0.1950053 -330.51099 0 181300 -330.51099 -330.51099 -0.012942885 -0.10291271 0.0082001607 0.055883897 -330.51099 0 181400 -330.51099 -330.51099 0.0074989213 0.016275947 0.05934053 -0.053119713 -330.51099 0 181486 -330.51099 -330.51099 -0.0081353985 -0.010739672 -0.0052270452 -0.0084394785 -330.51099 0 Loop time of 1.28745 on 1 procs for 817 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510684623 -330.510989542 -330.510989542 Force two-norm initial, final = 0.335926 1.81537e-05 Force max component initial, final = 0.214566 1.33011e-05 Final line search alpha, max atom move = 1 1.33011e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 85.90 Neigh | 0.02831 | 0.02831 | 0.02831 | 0.0 | 2.20 Comm | 0.036028 | 0.036028 | 0.036028 | 0.0 | 2.80 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1162 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 181486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181486 -330.50633 -330.50633 55.983838 -180.92039 215.51667 133.35523 -330.50633 0 181500 -330.50659 -330.50659 8.3201969 7.7155565 9.5030413 7.7419928 -330.50659 0 181600 -330.50662 -330.50662 -2.8419658 -0.24889717 -3.7927436 -4.4842567 -330.50662 0 181700 -330.50662 -330.50662 0.0027309097 -0.026914498 -0.0024192086 0.037526436 -330.50662 0 181796 -330.50662 -330.50662 -0.0020700232 -0.0059735254 -0.0047275407 0.0044909966 -330.50662 0 Loop time of 0.501649 on 1 procs for 310 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.506328899 -330.506616887 -330.506616887 Force two-norm initial, final = 0.389766 2.35116e-05 Force max component initial, final = 0.266866 7.39926e-06 Final line search alpha, max atom move = 1 7.39926e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42701 | 0.42701 | 0.42701 | 0.0 | 85.12 Neigh | 0.013629 | 0.013629 | 0.013629 | 0.0 | 2.72 Comm | 0.0081801 | 0.0081801 | 0.0081801 | 0.0 | 1.63 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.07 Other | | 0.05242 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 181796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181796 -330.47576 -330.47576 133.4584 31.781193 6.3644788 362.22954 -330.47576 0 181800 -330.47606 -330.47606 -115.13608 -316.67978 -283.82302 255.09456 -330.47606 0 181900 -330.47699 -330.47699 0.019556029 0.20958366 -0.65572218 0.50480661 -330.47699 0 182000 -330.47699 -330.47699 0.46877363 -0.12312309 0.93462785 0.59481613 -330.47699 0 182100 -330.47699 -330.47699 0.016268761 0.04062205 -0.010061361 0.018245594 -330.47699 0 182200 -330.47699 -330.47699 0.01051006 0.009809013 0.013130845 0.008590323 -330.47699 0 182241 -330.47699 -330.47699 -0.0029961053 -0.022175188 0.0010221338 0.012164738 -330.47699 0 Loop time of 0.739574 on 1 procs for 445 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 = -330.475762386 -330.476990623 -330.476990623 Force two-norm initial, final = 0.471393 3.16596e-05 Force max component initial, final = 0.448555 2.74634e-05 Final line search alpha, max atom move = 1 2.74634e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59375 | 0.59375 | 0.59375 | 0.0 | 80.28 Neigh | 0.032779 | 0.032779 | 0.032779 | 0.0 | 4.43 Comm | 0.044367 | 0.044367 | 0.044367 | 0.0 | 6.00 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.06812 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182241 -330.44588 -330.44588 178.27247 -177.9952 244.25547 468.55714 -330.44588 0 182300 -330.44774 -330.44774 -1.2080254 -8.7834226 4.0847575 1.0745887 -330.44774 0 182400 -330.44778 -330.44778 -2.0101776 -1.4725247 -3.223197 -1.3348111 -330.44778 0 182500 -330.44778 -330.44778 -0.53797856 -0.067472093 -1.0625923 -0.48387133 -330.44778 0 182600 -330.44778 -330.44778 0.01981726 0.020403693 0.044375416 -0.0053273292 -330.44778 0 182700 -330.44778 -330.44778 0.016499715 -0.0043370398 0.025749342 0.028086844 -330.44778 0 182800 -330.44778 -330.44778 -7.9554668e-06 -0.00010108111 0.00012727092 -5.0056213e-05 -330.44778 0 182900 -330.44778 -330.44778 -2.1038794e-07 -1.360608e-05 8.1788118e-06 4.7961048e-06 -330.44778 0 183000 -330.44778 -330.44778 -1.4332021e-08 -2.9821001e-08 -1.3920398e-08 7.4533666e-10 -330.44778 0 183008 -330.44778 -330.44778 3.3954944e-07 6.6800484e-07 8.2774291e-07 -4.7709945e-07 -330.44778 0 Loop time of 1.23242 on 1 procs for 767 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445875421 -330.447780795 -330.447780795 Force two-norm initial, final = 0.712434 1.45579e-09 Force max component initial, final = 0.580276 1.02502e-09 Final line search alpha, max atom move = 1 1.02502e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 82.08 Neigh | 0.050608 | 0.050608 | 0.050608 | 0.0 | 4.11 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 1.56 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.15 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 183008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183008 -330.40503 -330.40503 200.16477 -184.83407 237.13139 548.19698 -330.40503 0 183100 -330.40748 -330.40748 3.5232048 4.0071526 6.3412207 0.22124112 -330.40748 0 183200 -330.40749 -330.40749 0.84675043 0.85030917 0.27381578 1.4161264 -330.40749 0 183300 -330.40749 -330.40749 -0.10984949 0.13371701 -0.28679843 -0.17646706 -330.40749 0 183400 -330.40749 -330.40749 -0.0057936993 0.052440444 0.0052063434 -0.075027885 -330.40749 0 183406 -330.40749 -330.40749 -0.019428364 -0.032019923 -0.019289703 -0.0069754662 -330.40749 0 Loop time of 0.647215 on 1 procs for 398 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 = -330.405025725 -330.407486623 -330.407486623 Force two-norm initial, final = 0.800921 4.90919e-05 Force max component initial, final = 0.678986 3.9677e-05 Final line search alpha, max atom move = 1 3.9677e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5157 | 0.5157 | 0.5157 | 0.0 | 79.68 Neigh | 0.018438 | 0.018438 | 0.018438 | 0.0 | 2.85 Comm | 0.038523 | 0.038523 | 0.038523 | 0.0 | 5.95 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.07 Other | | 0.07405 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 183406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183406 -330.36006 -330.36006 197.82008 -174.03395 213.80198 553.69223 -330.36006 0 183500 -330.36245 -330.36245 -4.0266991 -5.6144468 -3.089892 -3.3757584 -330.36245 0 183600 -330.36248 -330.36248 0.61726357 0.42912492 0.93458019 0.48808561 -330.36248 0 183700 -330.36248 -330.36248 0.57126618 0.88135642 0.5607761 0.27166603 -330.36248 0 183800 -330.36248 -330.36248 -0.75668331 -0.65644886 -0.66578964 -0.94781142 -330.36248 0 183900 -330.36248 -330.36248 0.0011920133 -0.007670827 0.0081445198 0.0031023472 -330.36248 0 183961 -330.36248 -330.36248 -1.1302722e-05 -0.0014763175 0.0013627326 7.9676695e-05 -330.36248 0 Loop time of 0.8917 on 1 procs for 555 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360060139 -330.362484074 -330.362484074 Force two-norm initial, final = 0.793243 2.50412e-06 Force max component initial, final = 0.685882 1.82952e-06 Final line search alpha, max atom move = 1 1.82952e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7204 | 0.7204 | 0.7204 | 0.0 | 80.79 Neigh | 0.037584 | 0.037584 | 0.037584 | 0.0 | 4.21 Comm | 0.014621 | 0.014621 | 0.014621 | 0.0 | 1.64 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.06 Other | | 0.1184 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 183961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183961 -330.31606 -330.31606 183.50819 -140.53871 182.20864 508.85464 -330.31606 0 184000 -330.31801 -330.31801 20.729637 25.393265 0.11914488 36.676502 -330.31801 0 184100 -330.31806 -330.31806 -0.13084966 0.33757741 -0.45620393 -0.27392246 -330.31806 0 184200 -330.31806 -330.31806 0.1002863 0.35385832 -0.35093194 0.29793253 -330.31806 0 184300 -330.31806 -330.31806 0.27751735 0.23564884 0.30621134 0.29069188 -330.31806 0 184400 -330.31806 -330.31806 -0.041633769 -0.026765092 -0.066779415 -0.0313568 -330.31806 0 184500 -330.31806 -330.31806 -0.035412166 0.017448428 -0.071947663 -0.051737261 -330.31806 0 184528 -330.31806 -330.31806 -0.0080688283 0.0017989473 -0.018296772 -0.0077086598 -330.31806 0 Loop time of 0.956333 on 1 procs for 567 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 = -330.316057086 -330.318062971 -330.318062971 Force two-norm initial, final = 0.71698 2.74221e-05 Force max component initial, final = 0.630421 2.26687e-05 Final line search alpha, max atom move = 1 2.26687e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79973 | 0.79973 | 0.79973 | 0.0 | 83.62 Neigh | 0.034794 | 0.034794 | 0.034794 | 0.0 | 3.64 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 3.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.07 Other | | 0.09033 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 184528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184528 -330.27708 -330.27708 163.79815 -85.08634 146.49721 429.98359 -330.27708 0 184600 -330.27849 -330.27849 -24.313435 -14.919925 -30.695382 -27.324998 -330.27849 0 184700 -330.2785 -330.2785 0.55842836 -0.113906 -1.2029084 2.9920995 -330.2785 0 184800 -330.2785 -330.2785 -1.324535 -1.5986508 -2.4479509 0.07299671 -330.2785 0 184900 -330.2785 -330.2785 1.2558681 1.0150076 2.0384262 0.71417042 -330.2785 0 185000 -330.2785 -330.2785 0.1418782 0.3275568 0.15141138 -0.053333559 -330.2785 0 185100 -330.2785 -330.2785 0.20656153 0.17634643 0.31955146 0.12378669 -330.2785 0 185200 -330.2785 -330.2785 0.031231547 0.0023145988 0.006981359 0.084398684 -330.2785 0 185300 -330.2785 -330.2785 -0.001787749 0.0071135409 -0.033736174 0.021259386 -330.2785 0 185400 -330.2785 -330.2785 -0.00035389158 -0.00056240887 -8.6430338e-06 -0.00049062284 -330.2785 0 185500 -330.2785 -330.2785 -1.7374297e-07 -1.3771237e-06 -3.0927012e-06 3.9485959e-06 -330.2785 0 185600 -330.2785 -330.2785 -7.0590051e-07 -6.8449338e-07 -4.3551835e-07 -9.976898e-07 -330.2785 0 185631 -330.2785 -330.2785 1.7520823e-08 5.9361515e-10 1.3030836e-08 3.8938018e-08 -330.2785 0 Loop time of 1.32332 on 1 procs for 1103 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277076296 -330.278500203 -330.278500203 Force two-norm initial, final = 0.594297 7.98856e-11 Force max component initial, final = 0.532773 4.82425e-11 Final line search alpha, max atom move = 1 4.82425e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 84.63 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 1.91 Comm | 0.04507 | 0.04507 | 0.04507 | 0.0 | 3.41 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.09 Other | | 0.1317 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 185631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185631 -330.24626 -330.24626 136.20067 -25.126982 107.3042 326.42479 -330.24626 0 185700 -330.24708 -330.24708 -1.9305175 -3.8722875 3.0489957 -4.9682607 -330.24708 0 185800 -330.24709 -330.24709 1.6947766 1.069974 2.6313291 1.3830268 -330.24709 0 185900 -330.24709 -330.24709 0.42332541 0.1514325 0.62746426 0.49107945 -330.24709 0 186000 -330.24709 -330.24709 -0.017640953 0.0039334702 -0.060916897 0.0040605675 -330.24709 0 186100 -330.24709 -330.24709 -0.00010460701 -0.0036777998 0.0083562429 -0.0049922642 -330.24709 0 186200 -330.24709 -330.24709 1.48405e-05 5.2063966e-05 2.6094929e-05 -3.3637395e-05 -330.24709 0 186300 -330.24709 -330.24709 8.0610974e-06 1.1316883e-05 6.9604904e-06 5.9059192e-06 -330.24709 0 186400 -330.24709 -330.24709 1.8571012e-08 -5.1889115e-09 8.2039441e-08 -2.1137492e-08 -330.24709 0 186409 -330.24709 -330.24709 -4.4653584e-08 -1.1935447e-07 -8.5347082e-09 -6.0715787e-09 -330.24709 0 Loop time of 1.28208 on 1 procs for 778 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 = -330.246258286 -330.247090086 -330.247090086 Force two-norm initial, final = 0.443938 1.65153e-10 Force max component initial, final = 0.404506 1.47927e-10 Final line search alpha, max atom move = 1 1.47927e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 85.06 Neigh | 0.056591 | 0.056591 | 0.056591 | 0.0 | 4.41 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 1.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.016918 | 0.016918 | 0.016918 | 0.0 | 1.32 Other | | 0.09835 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 186409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186409 -330.22565 -330.22565 92.541499 10.985999 64.21461 202.42389 -330.22565 0 186500 -330.22598 -330.22598 2.1526551 2.8795185 1.5637236 2.0147232 -330.22598 0 186600 -330.22598 -330.22598 -0.28987771 -0.10204405 -0.094168144 -0.67342095 -330.22598 0 186700 -330.22598 -330.22598 -0.18102224 -0.20808461 -0.15769149 -0.17729061 -330.22598 0 186800 -330.22598 -330.22598 0.016943694 -0.17531023 0.1995951 0.02654621 -330.22598 0 186900 -330.22598 -330.22598 0.00026201155 0.00086523242 -0.00029041542 0.00021121766 -330.22598 0 187000 -330.22598 -330.22598 1.4192727e-05 8.847446e-06 1.9239321e-05 1.4491416e-05 -330.22598 0 187100 -330.22598 -330.22598 3.4308315e-07 2.6039006e-07 4.2435511e-07 3.4450429e-07 -330.22598 0 187200 -330.22598 -330.22598 -5.1649822e-09 -4.8220065e-09 -4.3347985e-09 -6.3381417e-09 -330.22598 0 Loop time of 1.00816 on 1 procs for 791 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.225646477 -330.225984821 -330.225984821 Force two-norm initial, final = 0.274747 1.33668e-11 Force max component initial, final = 0.250869 7.85498e-12 Final line search alpha, max atom move = 1 7.85498e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86518 | 0.86518 | 0.86518 | 0.0 | 85.82 Neigh | 0.015607 | 0.015607 | 0.015607 | 0.0 | 1.55 Comm | 0.02932 | 0.02932 | 0.02932 | 0.0 | 2.91 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.0972 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 187200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187200 -330.21617 -330.21617 29.847165 7.5893455 18.507869 63.44428 -330.21617 0 187300 -330.21622 -330.21622 0.23561359 0.20239179 0.058520414 0.44592857 -330.21622 0 187400 -330.21622 -330.21622 0.20060232 0.027016054 0.14742687 0.42736403 -330.21622 0 187500 -330.21622 -330.21622 0.074653529 0.072852495 0.15863305 -0.007524956 -330.21622 0 187600 -330.21622 -330.21622 0.0014419102 0.017760841 0.020088413 -0.033523523 -330.21622 0 187700 -330.21622 -330.21622 0.010268107 -0.00057642981 0.037877186 -0.0064964364 -330.21622 0 187800 -330.21622 -330.21622 0.00017450028 7.1023853e-05 0.00056222891 -0.00010975193 -330.21622 0 187900 -330.21622 -330.21622 0.00046770175 0.00049662375 0.00054614544 0.00036033607 -330.21622 0 187924 -330.21622 -330.21622 2.0976265e-05 7.3372202e-06 1.8928039e-05 3.6663535e-05 -330.21622 0 Loop time of 0.564798 on 1 procs for 724 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 = -330.21617162 -330.216221586 -330.216221586 Force two-norm initial, final = 0.0878205 4.011e-07 Force max component initial, final = 0.0786339 8.62264e-08 Final line search alpha, max atom move = 1 8.62264e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48325 | 0.48325 | 0.48325 | 0.0 | 85.56 Neigh | 0.0071535 | 0.0071535 | 0.0071535 | 0.0 | 1.27 Comm | 0.016726 | 0.016726 | 0.016726 | 0.0 | 2.96 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.12 Other | | 0.05687 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 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 : 187924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187924 -330.21805 -330.21805 -41.926559 -18.405269 -27.515661 -79.858747 -330.21805 0 188000 -330.2181 -330.2181 -0.087943952 -0.19428898 -0.38430998 0.3147671 -330.2181 0 188100 -330.21811 -330.21811 -0.0067930264 0.13684275 -0.14738146 -0.0098403704 -330.21811 0 188200 -330.21811 -330.21811 -0.27074171 -0.52152461 -0.069571297 -0.22112922 -330.21811 0 188300 -330.21811 -330.21811 0.089341741 0.10020299 0.11951641 0.048305824 -330.21811 0 188400 -330.21811 -330.21811 0.00032807123 0.0053943175 -0.004276731 -0.00013337277 -330.21811 0 188500 -330.21811 -330.21811 1.1991721e-05 4.6617674e-05 2.6615215e-05 -3.7257725e-05 -330.21811 0 188600 -330.21811 -330.21811 1.9925381e-09 -8.4071357e-08 8.3561918e-08 6.487053e-09 -330.21811 0 188700 -330.21811 -330.21811 4.6653752e-09 1.7175455e-08 2.5884411e-08 -2.906374e-08 -330.21811 0 188716 -330.21811 -330.21811 4.3562136e-09 2.1279155e-09 7.4804092e-09 3.4603162e-09 -330.21811 0 Loop time of 1.03324 on 1 procs for 792 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.21805285 -330.218105183 -330.218105183 Force two-norm initial, final = 0.110916 1.08007e-11 Force max component initial, final = 0.0989806 9.27119e-12 Final line search alpha, max atom move = 1 9.27119e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88833 | 0.88833 | 0.88833 | 0.0 | 85.98 Neigh | 0.015749 | 0.015749 | 0.015749 | 0.0 | 1.52 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 1.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.1105 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 188716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188716 -330.23116 -330.23116 -103.87429 -26.458575 -71.354973 -213.80932 -330.23116 0 188800 -330.2315 -330.2315 -1.6451857 -2.4563928 -1.0109386 -1.4682256 -330.2315 0 188900 -330.2315 -330.2315 0.98484808 0.30407312 1.3783012 1.2721699 -330.2315 0 189000 -330.2315 -330.2315 0.59658077 -0.45854962 1.0124467 1.2358452 -330.2315 0 189100 -330.2315 -330.2315 -0.042653302 -0.34241619 0.032524698 0.18193158 -330.2315 0 189200 -330.2315 -330.2315 0.33294933 0.27237046 0.46331354 0.263164 -330.2315 0 189300 -330.2315 -330.2315 0.0020750368 0.089892341 0.024810583 -0.10847781 -330.2315 0 189400 -330.2315 -330.2315 -0.0073121622 -0.020307722 -0.0010361656 -0.00059259888 -330.2315 0 189500 -330.2315 -330.2315 -0.00086405349 -0.0003218313 -0.0006252987 -0.0016450305 -330.2315 0 189580 -330.2315 -330.2315 -0.00012269028 -0.00015409524 -1.4507537e-05 -0.00019946805 -330.2315 0 Loop time of 0.634784 on 1 procs for 864 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 = -330.231160507 -330.231504218 -330.231504218 Force two-norm initial, final = 0.290908 3.14516e-07 Force max component initial, final = 0.264996 2.47222e-07 Final line search alpha, max atom move = 1 2.47222e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54658 | 0.54658 | 0.54658 | 0.0 | 86.11 Neigh | 0.0076635 | 0.0076635 | 0.0076635 | 0.0 | 1.21 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 2.93 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.13 Other | | 0.061 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 189580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189580 -330.25481 -330.25481 -146.39367 2.6703463 -111.21838 -330.63297 -330.25481 0 189600 -330.25558 -330.25558 -9.572581 -10.883909 3.3282063 -21.16204 -330.25558 0 189700 -330.25565 -330.25565 7.3564924 7.2184546 8.9356997 5.9153228 -330.25565 0 189800 -330.25565 -330.25565 0.17432516 -0.033416349 -0.27515606 0.8315479 -330.25565 0 189900 -330.25565 -330.25565 0.25975505 0.070913518 0.25599449 0.45235714 -330.25565 0 190000 -330.25565 -330.25565 0.38876454 0.4462488 0.043874603 0.67617021 -330.25565 0 190100 -330.25565 -330.25565 0.0040903149 0.0075955796 -0.014169814 0.018845179 -330.25565 0 190141 -330.25565 -330.25565 -0.0010978212 0.0014217442 -0.0050255008 0.00031029293 -330.25565 0 Loop time of 0.4933 on 1 procs for 561 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 = -330.254811686 -330.255651538 -330.255651538 Force two-norm initial, final = 0.447439 1.22064e-05 Force max component initial, final = 0.409752 6.22739e-06 Final line search alpha, max atom move = 1 6.22739e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3845 | 0.3845 | 0.3845 | 0.0 | 77.95 Neigh | 0.031574 | 0.031574 | 0.031574 | 0.0 | 6.40 Comm | 0.026043 | 0.026043 | 0.026043 | 0.0 | 5.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.11 Other | | 0.05055 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 190141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190141 -330.28737 -330.28737 -173.32978 55.794121 -146.48108 -429.30239 -330.28737 0 190200 -330.28879 -330.28879 -2.4970237 11.366697 -6.3411437 -12.516624 -330.28879 0 190300 -330.28882 -330.28882 -0.11356531 -0.84794197 -0.34725538 0.85450141 -330.28882 0 190400 -330.28882 -330.28882 0.20345131 0.53900773 -0.18919391 0.26054011 -330.28882 0 190500 -330.28882 -330.28882 -0.008876875 -0.013889575 -0.043686126 0.030945076 -330.28882 0 190600 -330.28882 -330.28882 -0.022011833 0.014865431 -0.026359833 -0.054541098 -330.28882 0 190700 -330.28882 -330.28882 -0.0015063092 -0.0035900943 0.0058815286 -0.0068103619 -330.28882 0 190772 -330.28882 -330.28882 0.018877865 0.027373666 0.026853731 0.0024061967 -330.28882 0 Loop time of 0.941347 on 1 procs for 631 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287368742 -330.288818265 -330.288818265 Force two-norm initial, final = 0.585666 4.84316e-05 Force max component initial, final = 0.531969 3.39113e-05 Final line search alpha, max atom move = 1 3.39113e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73463 | 0.73463 | 0.73463 | 0.0 | 78.04 Neigh | 0.047378 | 0.047378 | 0.047378 | 0.0 | 5.03 Comm | 0.017908 | 0.017908 | 0.017908 | 0.0 | 1.90 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.08 Other | | 0.1406 | | | 14.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 190772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190772 -330.32622 -330.32622 -193.31424 106.75247 -178.09738 -508.59783 -330.32622 0 190800 -330.32815 -330.32815 26.005519 21.588252 14.445315 41.982991 -330.32815 0 190900 -330.32831 -330.32831 0.37531894 0.27318427 0.29559416 0.5571784 -330.32831 0 191000 -330.32831 -330.32831 -0.30617587 0.069862734 -0.48039578 -0.50799456 -330.32831 0 191100 -330.32831 -330.32831 -0.019978531 -0.12448866 0.028480107 0.036072956 -330.32831 0 191200 -330.32831 -330.32831 -0.0056936175 -0.0036783301 -0.0089677473 -0.0044347752 -330.32831 0 191254 -330.32831 -330.32831 5.0288903e-06 -8.6522716e-05 6.1022652e-05 4.0586735e-05 -330.32831 0 Loop time of 0.453344 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.326222494 -330.328307065 -330.328307065 Force two-norm initial, final = 0.702881 2.15323e-07 Force max component initial, final = 0.630139 1.07161e-07 Final line search alpha, max atom move = 1 1.07161e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36792 | 0.36792 | 0.36792 | 0.0 | 81.16 Neigh | 0.0247 | 0.0247 | 0.0247 | 0.0 | 5.45 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 3.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04536 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 191254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191254 -330.36794 -330.36794 -208.25058 139.79333 -206.62807 -557.91699 -330.36794 0 191300 -330.37045 -330.37045 4.9141784 -7.1810597 12.219948 9.7036472 -330.37045 0 191400 -330.37052 -330.37052 -0.34647721 0.4094371 -0.27165159 -1.1772171 -330.37052 0 191500 -330.37053 -330.37053 -0.093897674 -0.13271248 0.49744006 -0.6464206 -330.37053 0 191600 -330.37053 -330.37053 -1.0402188 0.050340792 -1.2099364 -1.9610607 -330.37053 0 191700 -330.37053 -330.37053 0.027660143 0.085294621 0.099480495 -0.10179469 -330.37053 0 191800 -330.37053 -330.37053 0.031025559 0.078580336 -0.051484096 0.065980438 -330.37053 0 191883 -330.37053 -330.37053 -0.011140372 0.0041440508 -0.063557687 0.025992521 -330.37053 0 Loop time of 0.74985 on 1 procs for 629 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 = -330.367936273 -330.370525343 -330.370525343 Force two-norm initial, final = 0.780875 8.879e-05 Force max component initial, final = 0.691136 7.87286e-05 Final line search alpha, max atom move = 1 7.87286e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 81.57 Neigh | 0.039594 | 0.039594 | 0.039594 | 0.0 | 5.28 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 4.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06653 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 88 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 : 191883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191883 -330.40797 -330.40797 -208.7506 157.62333 -229.15609 -554.71904 -330.40797 0 191900 -330.41026 -330.41026 12.930696 5.7623212 3.3451314 29.684636 -330.41026 0 192000 -330.41065 -330.41065 -5.6328872 -8.3109845 7.0758365 -15.663514 -330.41065 0 192100 -330.41066 -330.41066 -0.73793974 -0.072120048 -1.862242 -0.27945717 -330.41066 0 192200 -330.41066 -330.41066 0.086594141 0.072839222 -0.075420309 0.26236351 -330.41066 0 192300 -330.41066 -330.41066 -0.03327578 -0.024840902 -0.1592775 0.084291059 -330.41066 0 192400 -330.41066 -330.41066 -0.0010236673 -0.00081586179 -0.0020425547 -0.00021258533 -330.41066 0 192500 -330.41066 -330.41066 1.1461793e-05 6.2693247e-05 -6.9691792e-05 4.1383923e-05 -330.41066 0 192539 -330.41066 -330.41066 -2.5118187e-06 -0.00013538643 -0.00080606054 0.00093391152 -330.41066 0 Loop time of 0.850362 on 1 procs for 656 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 = -330.407966134 -330.41066163 -330.41066163 Force two-norm initial, final = 0.791947 1.55091e-06 Force max component initial, final = 0.687057 1.15692e-06 Final line search alpha, max atom move = 1 1.15692e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68393 | 0.68393 | 0.68393 | 0.0 | 80.43 Neigh | 0.037755 | 0.037755 | 0.037755 | 0.0 | 4.44 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 2.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.1083 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 192539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192539 -330.44004 -330.44004 -181.02051 167.61834 -239.38009 -471.29979 -330.44004 0 192600 -330.44212 -330.44212 11.843753 -29.789482 33.393196 31.927544 -330.44212 0 192700 -330.44218 -330.44218 -2.2551733 -4.7219661 -1.3717924 -0.67176143 -330.44218 0 192800 -330.44218 -330.44218 -1.6949528 -0.51234782 -3.1482342 -1.4242765 -330.44218 0 192900 -330.44219 -330.44219 1.3681343 1.2083354 1.3087815 1.5872861 -330.44219 0 193000 -330.44219 -330.44219 0.14502842 0.34741225 0.12834229 -0.040669284 -330.44219 0 193100 -330.44219 -330.44219 0.075840202 0.14509392 0.050388858 0.032037833 -330.44219 0 193200 -330.44219 -330.44219 0.022392914 0.037659933 0.0047871086 0.0247317 -330.44219 0 193300 -330.44219 -330.44219 -0.00034487305 0.003592588 -0.0052398765 0.00061266943 -330.44219 0 193400 -330.44219 -330.44219 -1.7601756e-05 -2.9715829e-05 -6.2693306e-06 -1.6820108e-05 -330.44219 0 193409 -330.44219 -330.44219 1.3363477e-08 1.4175596e-07 4.1625561e-07 -5.1792114e-07 -330.44219 0 Loop time of 1.41806 on 1 procs for 870 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 = -330.440044999 -330.442186063 -330.442186063 Force two-norm initial, final = 0.70648 2.87196e-09 Force max component initial, final = 0.583635 6.4147e-10 Final line search alpha, max atom move = 1 6.4147e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 83.73 Neigh | 0.067594 | 0.067594 | 0.067594 | 0.0 | 4.77 Comm | 0.041522 | 0.041522 | 0.041522 | 0.0 | 2.93 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1205 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 193409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193409 -330.45628 -330.45628 -111.26542 174.25955 -228.57687 -279.47896 -330.45628 0 193500 -330.45723 -330.45723 -1.7880572 -2.1608045 -0.56732513 -2.636042 -330.45723 0 193600 -330.45725 -330.45725 0.11002388 0.32142543 0.025430957 -0.016784742 -330.45725 0 193700 -330.45725 -330.45725 -0.057862079 -0.24984385 0.098326226 -0.022068612 -330.45725 0 193800 -330.45725 -330.45725 -0.00030712435 0.0013611406 -0.001668873 -0.0006136406 -330.45725 0 193900 -330.45725 -330.45725 8.0893658e-05 -0.00020123225 0.00029967373 0.0001442395 -330.45725 0 194000 -330.45725 -330.45725 1.8859905e-07 8.9365489e-07 -2.7201886e-07 -5.5838872e-08 -330.45725 0 194100 -330.45725 -330.45725 -7.7165581e-08 -6.9329e-08 -7.7036115e-08 -8.5131629e-08 -330.45725 0 194104 -330.45725 -330.45725 -1.0998452e-08 6.735402e-08 -7.9745321e-08 -2.0604055e-08 -330.45725 0 Loop time of 1.16831 on 1 procs for 695 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456280388 -330.457246999 -330.457246999 Force two-norm initial, final = 0.507662 1.43631e-10 Force max component initial, final = 0.346039 9.87508e-11 Final line search alpha, max atom move = 1 9.87508e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94304 | 0.94304 | 0.94304 | 0.0 | 80.72 Neigh | 0.076505 | 0.076505 | 0.076505 | 0.0 | 6.55 Comm | 0.026626 | 0.026626 | 0.026626 | 0.0 | 2.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.1213 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 100 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 : 194104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194104 -330.44908 -330.44908 17.126079 189.47251 -189.65269 51.558416 -330.44908 0 194200 -330.4493 -330.4493 -2.080154 -1.3115065 -5.4765848 0.54762927 -330.4493 0 194300 -330.4493 -330.4493 -2.271794 -1.2840299 -4.178996 -1.3523561 -330.4493 0 194400 -330.4493 -330.4493 -1.7189543 -2.8386513 0.39040264 -2.7086142 -330.4493 0 194500 -330.4493 -330.4493 -0.10881366 0.20213503 -0.51664575 -0.011930263 -330.4493 0 194600 -330.4493 -330.4493 0.29787095 0.44114915 0.50910546 -0.056641778 -330.4493 0 194700 -330.4493 -330.4493 -0.060040321 -0.053878578 -0.064230946 -0.062011438 -330.4493 0 194800 -330.4493 -330.4493 0.00066681028 0.0032655575 -0.0090650766 0.0077999499 -330.4493 0 194900 -330.4493 -330.4493 -2.238247e-06 -0.0001268831 -0.00021924806 0.00033941643 -330.4493 0 195000 -330.4493 -330.4493 1.7174295e-08 4.6449622e-08 -1.7547901e-09 6.8280535e-09 -330.4493 0 195097 -330.4493 -330.4493 -3.8133583e-09 -4.8971869e-09 3.9301415e-10 -6.9359023e-09 -330.4493 0 Loop time of 1.09751 on 1 procs for 993 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449082225 -330.449304712 -330.449304712 Force two-norm initial, final = 0.34083 1.14321e-11 Force max component initial, final = 0.234796 8.58668e-12 Final line search alpha, max atom move = 1 8.58668e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91913 | 0.91913 | 0.91913 | 0.0 | 83.75 Neigh | 0.013189 | 0.013189 | 0.013189 | 0.0 | 1.20 Comm | 0.036446 | 0.036446 | 0.036446 | 0.0 | 3.32 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.10 Other | | 0.1274 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 195097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195097 -330.41238 -330.41238 237.17344 258.64204 -141.39152 594.26981 -330.41238 0 195100 -330.41274 -330.41274 237.60072 163.29265 205.7127 343.79681 -330.41274 0 195200 -330.4153 -330.4153 13.649503 7.7459161 17.764998 15.437595 -330.4153 0 195300 -330.41532 -330.41532 -0.88403559 -1.0047911 -1.9824921 0.33517645 -330.41532 0 195400 -330.41532 -330.41532 -0.012601709 -0.013429162 -0.02306355 -0.0013124146 -330.41532 0 195500 -330.41532 -330.41532 0.00066117491 0.00057181329 0.0010136134 0.00039809808 -330.41532 0 195581 -330.41532 -330.41532 4.4003815e-06 3.5082698e-06 3.0592805e-06 6.6335943e-06 -330.41532 0 Loop time of 0.477248 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412380899 -330.415316352 -330.415316352 Force two-norm initial, final = 0.847801 1.004e-08 Force max component initial, final = 0.735733 8.2113e-09 Final line search alpha, max atom move = 1 8.2113e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37275 | 0.37275 | 0.37275 | 0.0 | 78.10 Neigh | 0.041995 | 0.041995 | 0.041995 | 0.0 | 8.80 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 3.35 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04584 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195581 -330.34809 -330.34809 406.86481 269.89707 -94.434577 1045.1319 -330.34809 0 195600 -330.35534 -330.35534 36.323667 30.998965 44.327737 33.644298 -330.35534 0 195700 -330.35587 -330.35587 2.2802751 4.1656874 3.8803715 -1.2052337 -330.35587 0 195800 -330.3559 -330.3559 0.063629863 0.091624963 0.041182254 0.058082372 -330.3559 0 195900 -330.3559 -330.3559 0.0057114008 0.011724198 0.027322786 -0.021912781 -330.3559 0 196000 -330.3559 -330.3559 0.012208098 0.015933087 0.021740299 -0.0010490922 -330.3559 0 196036 -330.3559 -330.3559 0.0078701326 0.0055741236 0.009042728 0.0089935461 -330.3559 0 Loop time of 0.648745 on 1 procs for 455 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348089113 -330.355896353 -330.355896353 Force two-norm initial, final = 1.39058 1.72528e-05 Force max component initial, final = 1.29415 1.1203e-05 Final line search alpha, max atom move = 1 1.1203e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49483 | 0.49483 | 0.49483 | 0.0 | 76.28 Neigh | 0.071452 | 0.071452 | 0.071452 | 0.0 | 11.01 Comm | 0.018551 | 0.018551 | 0.018551 | 0.0 | 2.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.06324 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196036 -330.26644 -330.26644 481.53277 212.34503 -47.043563 1279.2968 -330.26644 0 196100 -330.27729 -330.27729 -2.9680646 -4.6031876 16.284584 -20.58559 -330.27729 0 196200 -330.2775 -330.2775 -0.65164169 -0.046467188 -0.57897929 -1.3294786 -330.2775 0 196300 -330.27751 -330.27751 0.0042946947 -0.41084478 0.3235742 0.10015467 -330.27751 0 196400 -330.27751 -330.27751 -0.00049049725 -0.00082912001 -0.00051878261 -0.00012358912 -330.27751 0 196500 -330.27751 -330.27751 0.00014707463 -0.00019206278 0.0005058563 0.00012743038 -330.27751 0 196600 -330.27751 -330.27751 -2.702662e-09 -4.399041e-08 6.9192191e-08 -3.3309767e-08 -330.27751 0 196650 -330.27751 -330.27751 6.0223237e-09 6.5328888e-10 1.5476277e-08 1.9374054e-09 -330.27751 0 Loop time of 0.696467 on 1 procs for 614 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 = -330.266438432 -330.27750717 -330.27750717 Force two-norm initial, final = 1.66856 2.33336e-11 Force max component initial, final = 1.58456 1.91781e-11 Final line search alpha, max atom move = 1 1.91781e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51574 | 0.51574 | 0.51574 | 0.0 | 74.05 Neigh | 0.075885 | 0.075885 | 0.075885 | 0.0 | 10.90 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 3.81 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.07749 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 196650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196650 -330.17589 -330.17589 506.385 141.50692 -6.769091 1384.4172 -330.17589 0 196700 -330.18808 -330.18808 -55.656837 -71.972937 -41.622752 -53.374821 -330.18808 0 196800 -330.18838 -330.18838 -1.9635283 -1.946466 -3.0901007 -0.85401816 -330.18838 0 196900 -330.18839 -330.18839 0.66353651 0.16240287 -0.46717704 2.2953837 -330.18839 0 197000 -330.18839 -330.18839 0.60654921 0.61530114 1.0262364 0.17811006 -330.18839 0 197100 -330.18839 -330.18839 -0.017587561 -0.027734533 -0.16664562 0.14161747 -330.18839 0 197200 -330.18839 -330.18839 -0.00022192292 3.5153345e-05 0.00010057547 -0.00080149758 -330.18839 0 197300 -330.18839 -330.18839 1.9135384e-06 1.6554344e-06 2.4153857e-06 1.6697952e-06 -330.18839 0 197308 -330.18839 -330.18839 -5.0998644e-06 -4.0203251e-06 1.3351844e-05 -2.4631112e-05 -330.18839 0 Loop time of 0.628816 on 1 procs for 658 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 = -330.17588794 -330.188386694 -330.188386694 Force two-norm initial, final = 1.79062 3.66006e-08 Force max component initial, final = 1.71534 3.05105e-08 Final line search alpha, max atom move = 1 3.05105e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50308 | 0.50308 | 0.50308 | 0.0 | 80.00 Neigh | 0.042002 | 0.042002 | 0.042002 | 0.0 | 6.68 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 3.29 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.13 Other | | 0.06212 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197308 -330.08337 -330.08337 501.51281 76.366421 20.83525 1407.3368 -330.08337 0 197400 -330.09584 -330.09584 -42.684855 -55.727804 -7.850846 -64.475915 -330.09584 0 197500 -330.09587 -330.09587 2.4813262 4.6083427 -0.45402927 3.2896652 -330.09587 0 197600 -330.09587 -330.09587 -0.01491617 0.0013631642 -0.046681944 0.00057026838 -330.09587 0 197700 -330.09587 -330.09587 0.00015810837 0.0013139053 0.002765482 -0.0036050622 -330.09587 0 197800 -330.09587 -330.09587 -2.7947677e-05 1.8839374e-05 -3.8672394e-05 -6.401001e-05 -330.09587 0 197900 -330.09587 -330.09587 -1.5283633e-05 -5.4328421e-05 2.930988e-05 -2.0832358e-05 -330.09587 0 198000 -330.09587 -330.09587 1.2735344e-06 1.3488185e-06 1.2593279e-06 1.2124568e-06 -330.09587 0 198080 -330.09587 -330.09587 1.9592323e-09 3.5214445e-09 4.6798651e-09 -2.3236127e-09 -330.09587 0 Loop time of 0.811247 on 1 procs for 772 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 = -330.083371993 -330.095866204 -330.095866204 Force two-norm initial, final = 1.81328 2.18039e-11 Force max component initial, final = 1.74436 6.54946e-12 Final line search alpha, max atom move = 1 6.54946e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63494 | 0.63494 | 0.63494 | 0.0 | 78.27 Neigh | 0.059171 | 0.059171 | 0.059171 | 0.0 | 7.29 Comm | 0.029582 | 0.029582 | 0.029582 | 0.0 | 3.65 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.11 Other | | 0.0865 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 198080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198080 -329.99414 -329.99414 479.3185 28.000747 38.337328 1371.6174 -329.99414 0 198100 -330.005 -330.005 -9.3192527 -7.9004093 -20.949089 0.89174014 -330.005 0 198200 -330.00563 -330.00563 -0.22906201 -2.8654976 6.9075926 -4.7292811 -330.00563 0 198300 -330.00564 -330.00564 -0.41624339 -0.14313147 -0.046699695 -1.058899 -330.00564 0 198400 -330.00564 -330.00564 0.014129042 0.6673315 -0.60675414 -0.018190232 -330.00564 0 198500 -330.00564 -330.00564 0.0083972717 -0.02421513 0.057593958 -0.0081870121 -330.00564 0 198600 -330.00564 -330.00564 -0.081582879 -0.062954836 -0.065827852 -0.11596595 -330.00564 0 198677 -330.00564 -330.00564 -0.004345059 0.0019571906 -0.016224891 0.0012325238 -330.00564 0 Loop time of 0.987613 on 1 procs for 597 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.994138771 -330.005638389 -330.005638389 Force two-norm initial, final = 1.76432 2.06152e-05 Force max component initial, final = 1.70071 2.01246e-05 Final line search alpha, max atom move = 1 2.01246e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79056 | 0.79056 | 0.79056 | 0.0 | 80.05 Neigh | 0.057034 | 0.057034 | 0.057034 | 0.0 | 5.77 Comm | 0.037226 | 0.037226 | 0.037226 | 0.0 | 3.77 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.1021 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198677 -329.91196 -329.91196 446.35179 -0.13115298 49.530118 1289.6564 -329.91196 0 198700 -329.92133 -329.92133 -33.301425 -67.543847 -49.027583 16.667155 -329.92133 0 198800 -329.92182 -329.92182 -13.282062 0.03523053 -28.80591 -11.075507 -329.92182 0 198900 -329.92185 -329.92185 -2.0334658 -2.7430741 0.073749015 -3.4310723 -329.92185 0 199000 -329.92185 -329.92185 -1.5659914 -1.2320053 -2.5605954 -0.90537336 -329.92185 0 199100 -329.92185 -329.92185 0.6513525 0.062039848 0.7039029 1.1881148 -329.92185 0 199200 -329.92185 -329.92185 0.084159614 0.069503521 0.28280414 -0.09982882 -329.92185 0 199300 -329.92185 -329.92185 0.14119803 0.18026444 0.37769142 -0.13436177 -329.92185 0 199400 -329.92185 -329.92185 -0.0040923142 0.0007854974 0.029483023 -0.042545463 -329.92185 0 199500 -329.92185 -329.92185 -0.030258897 -0.034099549 0.0027828986 -0.05946004 -329.92185 0 199600 -329.92185 -329.92185 -0.0005877478 -0.0012802103 0.00091543723 -0.0013984703 -329.92185 0 199700 -329.92185 -329.92185 -3.6174281e-05 -0.00032900491 0.00033025605 -0.00010977398 -329.92185 0 199800 -329.92185 -329.92185 -1.1457573e-05 1.6842753e-05 -3.9325408e-05 -1.1890063e-05 -329.92185 0 199900 -329.92185 -329.92185 -1.6607567e-08 -2.0986021e-08 -1.6479114e-08 -1.2357565e-08 -329.92185 0 199940 -329.92185 -329.92185 -8.1819234e-09 -5.2779941e-09 -1.2880391e-08 -6.387385e-09 -329.92185 0 Loop time of 1.8166 on 1 procs for 1263 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911959522 -329.92184971 -329.92184971 Force two-norm initial, final = 1.65787 2.00211e-11 Force max component initial, final = 1.59968 1.59818e-11 Final line search alpha, max atom move = 1 1.59818e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 80.16 Neigh | 0.08375 | 0.08375 | 0.08375 | 0.0 | 4.61 Comm | 0.061173 | 0.061173 | 0.061173 | 0.0 | 3.37 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.013479 | 0.013479 | 0.013479 | 0.0 | 0.74 Other | | 0.2018 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 199940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199940 -329.83914 -329.83914 399.03973 -21.439036 51.355602 1167.2026 -329.83914 0 200000 -329.84686 -329.84686 1.7602106 -2.7008375 3.7023648 4.2791045 -329.84686 0 200100 -329.84707 -329.84707 2.4791764 2.4690382 5.2684967 -0.30000568 -329.84707 0 200200 -329.84707 -329.84707 0.4510919 0.46480768 0.037397158 0.85107085 -329.84707 0 200300 -329.84707 -329.84707 -0.37690213 -0.27077821 -0.50694315 -0.35298502 -329.84707 0 200400 -329.84707 -329.84707 -0.035735175 -0.19820187 -0.15340749 0.24440383 -329.84707 0 200439 -329.84707 -329.84707 0.0028305185 0.0092811257 0.0046839052 -0.0054734753 -329.84707 0 Loop time of 0.393155 on 1 procs for 499 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 = -329.839142271 -329.847070142 -329.847070142 Force two-norm initial, final = 1.50015 1.50032e-05 Force max component initial, final = 1.4483 1.15221e-05 Final line search alpha, max atom move = 1 1.15221e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31307 | 0.31307 | 0.31307 | 0.0 | 79.63 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 8.31 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 3.23 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.12 Other | | 0.03414 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 200439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200439 -329.77642 -329.77642 337.26375 -44.713467 42.408744 1014.096 -329.77642 0 200500 -329.78222 -329.78222 -69.329716 -77.379515 -55.971332 -74.638301 -329.78222 0 200600 -329.78231 -329.78231 0.02703638 -0.5897706 -0.73419602 1.4050758 -329.78231 0 200700 -329.78231 -329.78231 0.022034481 -0.14580306 -0.16335059 0.3752571 -329.78231 0 200800 -329.78231 -329.78231 0.011103169 0.064909987 0.016392897 -0.047993377 -329.78231 0 200900 -329.78231 -329.78231 -0.0048441433 -0.005343242 -0.0041725663 -0.0050166215 -329.78231 0 200991 -329.78231 -329.78231 -0.0006672782 -0.00066565593 -0.00061724313 -0.00071893554 -329.78231 0 Loop time of 0.664914 on 1 procs for 552 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.77641516 -329.782310501 -329.782310501 Force two-norm initial, final = 1.30372 1.63801e-06 Force max component initial, final = 1.25874 8.92274e-07 Final line search alpha, max atom move = 1 8.92274e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52301 | 0.52301 | 0.52301 | 0.0 | 78.66 Neigh | 0.038245 | 0.038245 | 0.038245 | 0.0 | 5.75 Comm | 0.020701 | 0.020701 | 0.020701 | 0.0 | 3.11 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.07 Other | | 0.08237 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 200991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200991 -329.72358 -329.72358 270.27882 -62.02055 27.870796 844.98623 -329.72358 0 201000 -329.72653 -329.72653 -229.65057 -502.23411 -0.15891043 -186.55868 -329.72653 0 201100 -329.72764 -329.72764 3.8970854 6.3356902 1.2216217 4.1339443 -329.72764 0 201200 -329.72764 -329.72764 -0.21585162 1.8373614 1.386015 -3.8709313 -329.72764 0 201300 -329.72764 -329.72764 0.014816676 0.044542445 -0.034506995 0.034414577 -329.72764 0 201400 -329.72764 -329.72764 0.003417083 0.0029116659 0.0088578659 -0.0015182829 -329.72764 0 201422 -329.72764 -329.72764 1.9263043e-05 0.00028117779 0.00016981054 -0.0003931992 -329.72764 0 Loop time of 0.688788 on 1 procs for 431 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.723582657 -329.727643316 -329.727643316 Force two-norm initial, final = 1.0875 6.48041e-07 Force max component initial, final = 1.04913 4.88145e-07 Final line search alpha, max atom move = 1 4.88145e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55014 | 0.55014 | 0.55014 | 0.0 | 79.87 Neigh | 0.046906 | 0.046906 | 0.046906 | 0.0 | 6.81 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 1.65 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.07989 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201422 -329.68041 -329.68041 207.9055 -62.383527 13.824971 672.27506 -329.68041 0 201500 -329.68294 -329.68294 0.81832847 3.8948938 4.3985261 -5.8384345 -329.68294 0 201600 -329.68298 -329.68298 0.16594099 0.19605075 0.24328627 0.058485937 -329.68298 0 201700 -329.68298 -329.68298 0.19768519 0.25395252 0.22089434 0.1182087 -329.68298 0 201800 -329.68298 -329.68298 -0.1065225 -0.016642053 -0.11484768 -0.18807777 -329.68298 0 201900 -329.68298 -329.68298 -0.0071882138 -0.0085579981 -0.0052560171 -0.0077506263 -329.68298 0 202000 -329.68298 -329.68298 -0.0043453586 -0.0060834639 -0.0040199543 -0.0029326577 -329.68298 0 202100 -329.68298 -329.68298 -4.6213334e-05 -0.00019933184 -2.1773243e-05 8.2465084e-05 -329.68298 0 202200 -329.68298 -329.68298 -1.1394117e-08 -5.4260292e-09 -1.4320581e-08 -1.443574e-08 -329.68298 0 202300 -329.68298 -329.68298 -3.1592605e-09 7.7167906e-10 3.2491971e-10 -1.057438e-08 -329.68298 0 202304 -329.68298 -329.68298 -3.3536755e-09 -2.78998e-10 -7.1357982e-09 -2.6462304e-09 -329.68298 0 Loop time of 1.13188 on 1 procs for 882 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.680406376 -329.682975604 -329.682975604 Force two-norm initial, final = 0.866222 1.40631e-11 Force max component initial, final = 0.834885 8.86323e-12 Final line search alpha, max atom move = 1 8.86323e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94564 | 0.94564 | 0.94564 | 0.0 | 83.55 Neigh | 0.050834 | 0.050834 | 0.050834 | 0.0 | 4.49 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 2.16 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.09 Other | | 0.1098 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 202304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202304 -329.64704 -329.64704 155.22651 -41.038767 3.5514468 503.16684 -329.64704 0 202400 -329.64847 -329.64847 5.4667565 6.6840281 9.7118729 0.0043685267 -329.64847 0 202500 -329.64849 -329.64849 -0.3399531 -0.24727534 -0.036175219 -0.73640875 -329.64849 0 202600 -329.64849 -329.64849 -0.27715807 -0.69791412 -0.23714349 0.10358341 -329.64849 0 202700 -329.64849 -329.64849 0.071235096 0.19071259 0.071260127 -0.048267427 -329.64849 0 202800 -329.64849 -329.64849 -0.015240611 -0.019799167 -0.01303732 -0.012885347 -329.64849 0 202900 -329.64849 -329.64849 -0.00061689801 -0.0038169528 0.0011668825 0.00079937628 -329.64849 0 203000 -329.64849 -329.64849 0.00026391173 0.00013238698 0.00033483538 0.00032451283 -329.64849 0 203100 -329.64849 -329.64849 -5.2146026e-08 -2.0306907e-07 -5.1081618e-08 9.7712612e-08 -329.64849 0 203108 -329.64849 -329.64849 2.6968236e-08 1.4969838e-08 2.7786299e-08 3.814857e-08 -329.64849 0 Loop time of 1.30227 on 1 procs for 804 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 = -329.647038505 -329.648489325 -329.648489325 Force two-norm initial, final = 0.647733 9.88723e-11 Force max component initial, final = 0.624985 4.73817e-11 Final line search alpha, max atom move = 1 4.73817e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 86.13 Neigh | 0.039033 | 0.039033 | 0.039033 | 0.0 | 3.00 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 1.86 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.08 Other | | 0.1162 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 203108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203108 -329.62409 -329.62409 109.49443 -7.7547761 -1.9477257 338.18578 -329.62409 0 203200 -329.62475 -329.62475 -0.52019179 0.68789544 -0.58862554 -1.6598453 -329.62475 0 203300 -329.62476 -329.62476 0.67688522 -0.019787359 0.72974008 1.3207029 -329.62476 0 203400 -329.62476 -329.62476 0.054701384 0.033276556 0.03654688 0.094280715 -329.62476 0 203500 -329.62476 -329.62476 0.15568945 0.11959582 0.11843793 0.2290346 -329.62476 0 203600 -329.62476 -329.62476 -0.00028110491 -0.0013563444 -0.0014919642 0.0020049939 -329.62476 0 203666 -329.62476 -329.62476 -0.00023649384 -0.001106594 -0.00049872878 0.00089584125 -329.62476 0 Loop time of 0.597687 on 1 procs for 558 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 = -329.624089685 -329.624759511 -329.624759511 Force two-norm initial, final = 0.434333 2.13e-06 Force max component initial, final = 0.420118 1.37484e-06 Final line search alpha, max atom move = 1 1.37484e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51574 | 0.51574 | 0.51574 | 0.0 | 86.29 Neigh | 0.016421 | 0.016421 | 0.016421 | 0.0 | 2.75 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 2.57 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.04943 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 203666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203666 -329.61234 -329.61234 59.952728 11.185402 -2.9830391 171.65582 -329.61234 0 203700 -329.61252 -329.61252 -1.8672495 -3.2482569 -1.7484709 -0.60502077 -329.61252 0 203800 -329.61252 -329.61252 -1.8245813 -3.1272268 0.12243655 -2.4689537 -329.61252 0 203900 -329.61252 -329.61252 -1.6429287 -0.068077385 -3.4752242 -1.3854846 -329.61252 0 204000 -329.61252 -329.61252 -0.98033013 -1.5697447 -0.10089662 -1.2703491 -329.61252 0 204100 -329.61252 -329.61252 0.0057310002 0.022841905 0.068934727 -0.074583631 -329.61252 0 204200 -329.61252 -329.61252 0.00010030846 0.00014890023 0.00059981787 -0.00044779273 -329.61252 0 204300 -329.61252 -329.61252 4.2947429e-06 1.2265141e-05 -3.4219881e-05 3.4838968e-05 -329.61252 0 204361 -329.61252 -329.61252 -7.3988194e-07 -6.1030929e-07 -4.221282e-06 2.6119455e-06 -329.61252 0 Loop time of 0.999075 on 1 procs for 695 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.612335157 -329.61252135 -329.61252135 Force two-norm initial, final = 0.22137 1.54766e-08 Force max component initial, final = 0.213264 5.24486e-09 Final line search alpha, max atom move = 1 5.24486e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83679 | 0.83679 | 0.83679 | 0.0 | 83.76 Neigh | 0.022057 | 0.022057 | 0.022057 | 0.0 | 2.21 Comm | 0.016388 | 0.016388 | 0.016388 | 0.0 | 1.64 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.07 Other | | 0.123 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 204361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204361 -329.61222 -329.61222 0.36329315 1.2064024 -1.2353091 1.1187862 -329.61222 0 204400 -329.61223 -329.61223 1.0204533 1.5945536 1.7754281 -0.30862167 -329.61223 0 204500 -329.61223 -329.61223 -0.12829119 -0.19280627 -0.15220937 -0.039857923 -329.61223 0 204600 -329.61223 -329.61223 0.095625569 -0.016367958 0.11061415 0.19263052 -329.61223 0 204631 -329.61223 -329.61223 -0.0043723971 -0.00077273492 -0.027817999 0.015473542 -329.61223 0 Loop time of 0.193775 on 1 procs for 270 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 = -329.61222088 -329.612234189 -329.612234189 Force two-norm initial, final = 0.0155322 4.01033e-05 Force max component initial, final = 0.0057303 3.45629e-05 Final line search alpha, max atom move = 1 3.45629e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16635 | 0.16635 | 0.16635 | 0.0 | 85.85 Neigh | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 1.11 Comm | 0.005723 | 0.005723 | 0.005723 | 0.0 | 2.95 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.03 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.12 Other | | 0.01925 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 204631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204631 -329.62374 -329.62374 -57.837477 -10.35637 0.84805842 -164.00412 -329.62374 0 204700 -329.62391 -329.62391 -0.33595181 0.27103011 -0.11087799 -1.1680075 -329.62391 0 204800 -329.62391 -329.62391 -0.40099243 -0.48500609 -0.91814299 0.2001718 -329.62391 0 204900 -329.62391 -329.62391 -0.50462863 -0.47385144 -0.77872108 -0.26131337 -329.62391 0 205000 -329.62391 -329.62391 0.0013390548 -0.058143928 -0.015535837 0.07769693 -329.62391 0 205100 -329.62391 -329.62391 -0.028291639 -0.017299083 -0.017924894 -0.049650939 -329.62391 0 205200 -329.62391 -329.62391 -0.0012886074 -0.0038725673 -0.00091140317 0.0009181484 -329.62391 0 205300 -329.62391 -329.62391 -8.6968745e-05 -0.00049123783 -0.00078115138 0.001011483 -329.62391 0 205400 -329.62391 -329.62391 -1.4896955e-09 1.4985884e-06 -1.1494046e-06 -3.5365287e-07 -329.62391 0 205499 -329.62391 -329.62391 -2.2188252e-08 -2.9777666e-08 -2.518206e-08 -1.1605032e-08 -329.62391 0 Loop time of 0.650657 on 1 procs for 868 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 = -329.623739272 -329.623912091 -329.623912091 Force two-norm initial, final = 0.211258 5.07629e-11 Force max component initial, final = 0.203769 3.69959e-11 Final line search alpha, max atom move = 1 3.69959e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.554 | 0.554 | 0.554 | 0.0 | 85.14 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 2.08 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 3.06 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06227 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 205499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205499 -329.6465 -329.6465 -102.99988 5.5555502 0.81070645 -315.36591 -329.6465 0 205500 -329.64654 -329.64654 94.675923 137.45357 134.66655 11.907657 -329.64654 0 205600 -329.64712 -329.64712 0.088198008 -0.760874 7.2252554 -6.1997874 -329.64712 0 205700 -329.64712 -329.64712 -0.20925837 0.10232588 -0.15614869 -0.57395229 -329.64712 0 205800 -329.64712 -329.64712 -0.2815115 -0.49154482 0.15996015 -0.51294981 -329.64712 0 205900 -329.64712 -329.64712 0.018033811 0.042351384 0.030089201 -0.018339152 -329.64712 0 206000 -329.64712 -329.64712 -0.0022436931 0.0084108234 -0.01279334 -0.0023485628 -329.64712 0 206026 -329.64712 -329.64712 -0.0015231283 -0.0015691401 0.00093343821 -0.0039336831 -329.64712 0 Loop time of 0.617945 on 1 procs for 527 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646501549 -329.647123524 -329.647123524 Force two-norm initial, final = 0.404986 6.34387e-06 Force max component initial, final = 0.391809 4.88731e-06 Final line search alpha, max atom move = 1 4.88731e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53361 | 0.53361 | 0.53361 | 0.0 | 86.35 Neigh | 0.01661 | 0.01661 | 0.01661 | 0.0 | 2.69 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 3.41 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.07 Other | | 0.04607 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 206026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206026 -329.67984 -329.67984 -141.58599 36.536118 -3.374555 -457.91954 -329.67984 0 206100 -329.68115 -329.68115 0.66548693 11.642999 -14.700684 5.0541464 -329.68115 0 206200 -329.68117 -329.68117 0.13134782 -2.3876513 2.0595932 0.72210154 -329.68117 0 206300 -329.68117 -329.68117 0.1371714 0.27363531 -0.015563194 0.15344208 -329.68117 0 206400 -329.68117 -329.68117 0.011121541 -0.022977862 -0.016191125 0.07253361 -329.68117 0 206500 -329.68117 -329.68117 -5.3498828e-05 -4.3316831e-06 1.7223364e-05 -0.00017338816 -329.68117 0 206600 -329.68117 -329.68117 1.0642893e-09 4.0333188e-09 1.0831344e-09 -1.9235854e-09 -329.68117 0 206654 -329.68117 -329.68117 8.4829521e-09 -1.2106935e-08 -1.0037861e-08 4.7593652e-08 -329.68117 0 Loop time of 0.528507 on 1 procs for 628 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 = -329.679838802 -329.681171169 -329.681171169 Force two-norm initial, final = 0.589577 6.47916e-11 Force max component initial, final = 0.568862 5.91277e-11 Final line search alpha, max atom move = 1 5.91277e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40604 | 0.40604 | 0.40604 | 0.0 | 76.83 Neigh | 0.053293 | 0.053293 | 0.053293 | 0.0 | 10.08 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 4.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.10 Other | | 0.04268 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 206654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206654 -329.72324 -329.72324 -185.78029 55.68701 -12.090313 -600.93755 -329.72324 0 206700 -329.7255 -329.7255 29.710919 47.748706 14.639731 26.744321 -329.7255 0 206800 -329.72558 -329.72558 -3.4352677 -6.4251541 -0.96511623 -2.9155327 -329.72558 0 206900 -329.72558 -329.72558 -0.54812474 0.61175502 -0.71805081 -1.5380784 -329.72558 0 207000 -329.72558 -329.72558 -0.28559903 -0.000953019 -0.16139872 -0.69444535 -329.72558 0 207100 -329.72558 -329.72558 0.0039536718 0.008630943 0.0078643766 -0.0046343041 -329.72558 0 207200 -329.72558 -329.72558 6.6326662e-05 0.00027969235 -0.00023096547 0.00015025311 -329.72558 0 207300 -329.72558 -329.72558 -2.3688754e-07 3.5323969e-07 -9.8357062e-07 -8.0331676e-08 -329.72558 0 207393 -329.72558 -329.72558 -3.406357e-08 -8.5285053e-08 1.5860841e-08 -3.2766496e-08 -329.72558 0 Loop time of 1.12515 on 1 procs for 739 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 = -329.723239507 -329.725582343 -329.725582343 Force two-norm initial, final = 0.774389 2.26516e-10 Force max component initial, final = 0.74643 1.05904e-10 Final line search alpha, max atom move = 1 1.05904e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89996 | 0.89996 | 0.89996 | 0.0 | 79.99 Neigh | 0.046396 | 0.046396 | 0.046396 | 0.0 | 4.12 Comm | 0.036269 | 0.036269 | 0.036269 | 0.0 | 3.22 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.07 Other | | 0.1416 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 67 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 : 207393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207393 -329.77672 -329.77672 -239.81435 52.365863 -24.446607 -747.36232 -329.77672 0 207400 -329.77963 -329.77963 -29.588983 -30.16408 6.3091594 -64.912028 -329.77963 0 207500 -329.78042 -329.78042 1.0896739 -0.62287084 1.9348322 1.9570602 -329.78042 0 207600 -329.78042 -329.78042 0.79810565 -0.13214895 2.0816603 0.44480563 -329.78042 0 207700 -329.78042 -329.78042 0.70044477 0.038932311 2.1278414 -0.065439355 -329.78042 0 207800 -329.78042 -329.78042 0.040118622 0.33913856 -0.12583161 -0.092951091 -329.78042 0 207900 -329.78042 -329.78042 -0.010289564 -0.0090245144 0.02865217 -0.050496346 -329.78042 0 208000 -329.78042 -329.78042 0.0010301984 0.0022239239 0.0010450413 -0.00017836988 -329.78042 0 208100 -329.78042 -329.78042 -3.9640763e-06 -8.6271964e-05 -3.7610181e-05 0.00011198992 -329.78042 0 208134 -329.78042 -329.78042 -1.6000362e-07 -3.5527063e-07 -2.4971207e-07 1.2497184e-07 -329.78042 0 Loop time of 0.601503 on 1 procs for 741 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 = -329.776721156 -329.780423751 -329.780423751 Force two-norm initial, final = 0.961322 2.61935e-08 Force max component initial, final = 0.928142 7.16164e-09 Final line search alpha, max atom move = 1 7.16164e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49149 | 0.49149 | 0.49149 | 0.0 | 81.71 Neigh | 0.030104 | 0.030104 | 0.030104 | 0.0 | 5.00 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 3.24 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.13 Other | | 0.05949 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 208134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208134 -329.84082 -329.84082 -298.86346 32.286565 -37.649737 -891.2272 -329.84082 0 208200 -329.84613 -329.84613 -8.3541166 -16.585949 5.0203157 -13.496716 -329.84613 0 208300 -329.8462 -329.8462 -6.1555982 -15.285794 -2.1803256 -1.0006753 -329.8462 0 208400 -329.84621 -329.84621 -0.31196015 -0.017571397 -0.030894836 -0.88741422 -329.84621 0 208500 -329.84621 -329.84621 0.28480808 0.4252493 0.054925378 0.37424956 -329.84621 0 208600 -329.84621 -329.84621 0.044225767 0.045348066 0.058184574 0.029144661 -329.84621 0 208700 -329.84621 -329.84621 0.0010561262 0.0024919733 0.0041147891 -0.0034383838 -329.84621 0 208800 -329.84621 -329.84621 0.00020469934 -0.00026485861 0.00021275289 0.00066620373 -329.84621 0 208900 -329.84621 -329.84621 -6.5915415e-07 -2.9167869e-05 -5.7797251e-05 8.4987658e-05 -329.84621 0 208909 -329.84621 -329.84621 -1.6102225e-07 3.2890548e-06 -5.0508867e-06 1.2787651e-06 -329.84621 0 Loop time of 0.78101 on 1 procs for 775 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 = -329.840816483 -329.84620685 -329.84620685 Force two-norm initial, final = 1.14448 8.04614e-09 Force max component initial, final = 1.10655 6.26953e-09 Final line search alpha, max atom move = 1 6.26953e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62209 | 0.62209 | 0.62209 | 0.0 | 79.65 Neigh | 0.048342 | 0.048342 | 0.048342 | 0.0 | 6.19 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 4.77 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.07238 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208909 -329.91607 -329.91607 -351.4376 8.5573904 -46.453321 -1016.4169 -329.91607 0 209000 -329.92326 -329.92326 5.5739145 -11.578976 -11.625395 39.926115 -329.92326 0 209100 -329.92328 -329.92328 0.38525283 -1.0698705 1.3035213 0.92210775 -329.92328 0 209200 -329.92328 -329.92328 1.2273024 3.5095917 0.89458018 -0.7222648 -329.92328 0 209300 -329.92328 -329.92328 -0.3067018 0.86615391 -1.1439126 -0.64234672 -329.92328 0 209400 -329.92328 -329.92328 0.00014569254 0.085552986 0.058461706 -0.14357761 -329.92328 0 209500 -329.92328 -329.92328 -0.005657331 -0.0057532019 -0.0056262221 -0.0055925691 -329.92328 0 209600 -329.92328 -329.92328 0.0001953471 -0.00015885391 -0.0050521486 0.0057970438 -329.92328 0 209612 -329.92328 -329.92328 2.2453486e-05 5.9754673e-05 9.5157589e-05 -8.7551805e-05 -329.92328 0 Loop time of 0.841966 on 1 procs for 703 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 = -329.916065728 -329.923284242 -329.923284242 Force two-norm initial, final = 1.30489 3.99139e-07 Force max component initial, final = 1.26162 1.18077e-07 Final line search alpha, max atom move = 1 1.18077e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73309 | 0.73309 | 0.73309 | 0.0 | 87.07 Neigh | 0.032368 | 0.032368 | 0.032368 | 0.0 | 3.84 Comm | 0.019042 | 0.019042 | 0.019042 | 0.0 | 2.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.05656 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 87 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 : 209612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209612 -330.00189 -330.00189 -384.95603 -7.1278241 -45.606083 -1102.1342 -330.00189 0 209700 -330.01066 -330.01066 -28.801326 -22.284182 -45.408181 -18.711616 -330.01066 0 209800 -330.01073 -330.01073 1.9377387 0.79619703 2.8310071 2.1860119 -330.01073 0 209900 -330.01073 -330.01073 1.7813684 2.1037234 -0.19567371 3.4360557 -330.01073 0 210000 -330.01073 -330.01073 -1.1146241 -0.14856389 -0.83559607 -2.3597124 -330.01073 0 210100 -330.01073 -330.01073 0.2018568 -0.26479576 0.20902928 0.66133688 -330.01073 0 210200 -330.01073 -330.01073 0.20715823 0.24585661 0.10904504 0.26657303 -330.01073 0 210300 -330.01073 -330.01073 0.11050529 0.086506916 0.18018351 0.064825437 -330.01073 0 210400 -330.01073 -330.01073 1.8992484e-05 -0.001222708 0.00011531201 0.0011643735 -330.01073 0 210471 -330.01073 -330.01073 -6.9641701e-05 -7.3951891e-05 -0.00017026702 3.5293809e-05 -330.01073 0 Loop time of 0.799 on 1 procs for 859 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 = -330.001893605 -330.010729345 -330.010729345 Force two-norm initial, final = 1.41597 2.35952e-07 Force max component initial, final = 1.36756 2.11201e-07 Final line search alpha, max atom move = 1 2.11201e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61217 | 0.61217 | 0.61217 | 0.0 | 76.62 Neigh | 0.079193 | 0.079193 | 0.079193 | 0.0 | 9.91 Comm | 0.02203 | 0.02203 | 0.02203 | 0.0 | 2.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.08464 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210471 -330.09559 -330.09559 -398.44777 -20.836031 -35.475983 -1139.0313 -330.09559 0 210500 -330.10503 -330.10503 -29.162358 -84.812819 34.470404 -37.144658 -330.10503 0 210600 -330.10553 -330.10553 -3.7712603 -0.25314173 -9.3275692 -1.7330701 -330.10553 0 210700 -330.10555 -330.10555 0.343134 1.6518545 -1.3225658 0.70011334 -330.10555 0 210800 -330.10555 -330.10555 -0.030884473 -0.019320828 0.084114563 -0.15744715 -330.10555 0 210900 -330.10555 -330.10555 0.0045268186 -0.0027430689 0.059953472 -0.043629947 -330.10555 0 211000 -330.10555 -330.10555 1.2889738e-06 1.4839432e-05 -6.5481531e-06 -4.4243576e-06 -330.10555 0 211100 -330.10555 -330.10555 2.215866e-07 2.794083e-06 1.1603605e-06 -3.2896837e-06 -330.10555 0 211200 -330.10555 -330.10555 1.9213984e-09 -3.8836989e-08 2.3043031e-08 2.1558153e-08 -330.10555 0 211243 -330.10555 -330.10555 -1.2726067e-08 -1.2240517e-08 3.2434079e-09 -2.9181093e-08 -330.10555 0 Loop time of 0.876755 on 1 procs for 772 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095588639 -330.105553236 -330.105553236 Force two-norm initial, final = 1.46535 3.99294e-11 Force max component initial, final = 1.41284 3.62033e-11 Final line search alpha, max atom move = 1 3.62033e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75033 | 0.75033 | 0.75033 | 0.0 | 85.58 Neigh | 0.047069 | 0.047069 | 0.047069 | 0.0 | 5.37 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 2.37 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.09 Other | | 0.05768 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211243 -330.19249 -330.19249 -399.07109 -48.307634 -19.825666 -1129.08 -330.19249 0 211300 -330.20278 -330.20278 2.7461561 -34.725567 -34.677927 77.641962 -330.20278 0 211400 -330.20295 -330.20295 0.78607631 0.91499976 0.509856 0.93337317 -330.20295 0 211500 -330.20295 -330.20295 -0.29538229 0.75937131 -0.90609498 -0.73942319 -330.20295 0 211600 -330.20295 -330.20295 -0.1474907 -0.18414532 -0.21658809 -0.041738703 -330.20295 0 211700 -330.20295 -330.20295 9.150947e-05 0.00013723891 0.00012662664 1.0662859e-05 -330.20295 0 211733 -330.20295 -330.20295 1.2269029e-05 -7.9082954e-06 2.3249752e-06 4.2390407e-05 -330.20295 0 Loop time of 0.617158 on 1 procs for 490 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192489196 -330.202951219 -330.202951219 Force two-norm initial, final = 1.4557 2.52849e-07 Force max component initial, final = 1.4 5.48119e-08 Final line search alpha, max atom move = 1 5.48119e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52835 | 0.52835 | 0.52835 | 0.0 | 85.61 Neigh | 0.027437 | 0.027437 | 0.027437 | 0.0 | 4.45 Comm | 0.012244 | 0.012244 | 0.012244 | 0.0 | 1.98 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.17 Other | | 0.048 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 211733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211733 -330.28658 -330.28658 -383.21593 -87.935724 3.7627185 -1065.4748 -330.28658 0 211800 -330.29649 -330.29649 -1.8445378 10.240242 -9.5791194 -6.1947361 -330.29649 0 211900 -330.29664 -330.29664 1.8527349 1.9337889 1.0523946 2.5720212 -330.29664 0 212000 -330.29664 -330.29664 0.77717956 0.98801227 0.22356708 1.1199593 -330.29664 0 212100 -330.29664 -330.29664 -4.509387 -2.6747727 -3.8707004 -6.9826879 -330.29664 0 212200 -330.29664 -330.29664 0.010681902 0.01536945 -0.0047228125 0.021399068 -330.29664 0 212257 -330.29664 -330.29664 -0.012447791 -0.0085955941 -0.01507623 -0.013671548 -330.29664 0 Loop time of 0.656162 on 1 procs for 524 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 = -330.28657847 -330.2966384 -330.2966384 Force two-norm initial, final = 1.37891 2.89073e-05 Force max component initial, final = 1.32068 1.86804e-05 Final line search alpha, max atom move = 1 1.86804e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.475 | 0.475 | 0.475 | 0.0 | 72.39 Neigh | 0.10834 | 0.10834 | 0.10834 | 0.0 | 16.51 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 2.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.05404 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 212257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212257 -330.37042 -330.37042 -338.12057 -126.5087 39.108604 -926.96161 -330.37042 0 212300 -330.37857 -330.37857 -11.782106 -0.44758961 -8.1149643 -26.783764 -330.37857 0 212400 -330.3788 -330.3788 -4.4785797 -16.238827 10.943849 -8.1407607 -330.3788 0 212500 -330.37881 -330.37881 -0.21169827 -0.72963053 -0.678944 0.77347974 -330.37881 0 212600 -330.37881 -330.37881 -1.6064017 -1.7381751 -1.0731558 -2.0078743 -330.37881 0 212700 -330.37881 -330.37881 0.39285771 0.64561415 0.16656742 0.36639157 -330.37881 0 212800 -330.37881 -330.37881 0.055567155 -0.17385724 0.31366734 0.026891366 -330.37881 0 212900 -330.37881 -330.37881 0.033877969 0.054698845 0.048948827 -0.0020137637 -330.37881 0 213000 -330.37881 -330.37881 -0.00036888494 0.069976724 -0.013563107 -0.057520272 -330.37881 0 213100 -330.37881 -330.37881 8.7758573e-05 -2.0396834e-06 0.00027143144 -6.1160424e-06 -330.37881 0 213138 -330.37881 -330.37881 -6.4023867e-07 -0.00014536688 8.4794835e-05 5.8651329e-05 -330.37881 0 Loop time of 0.764447 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 = -330.370421126 -330.378807113 -330.378807113 Force two-norm initial, final = 1.20886 2.21905e-07 Force max component initial, final = 1.14862 1.8005e-07 Final line search alpha, max atom move = 1 1.8005e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62479 | 0.62479 | 0.62479 | 0.0 | 81.73 Neigh | 0.035914 | 0.035914 | 0.035914 | 0.0 | 4.70 Comm | 0.024893 | 0.024893 | 0.024893 | 0.0 | 3.26 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.13 Other | | 0.07769 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213138 -330.43571 -330.43571 -251.07417 -151.01857 82.444969 -684.6489 -330.43571 0 213200 -330.44086 -330.44086 22.454596 26.493579 -3.4665935 44.336801 -330.44086 0 213300 -330.44099 -330.44099 -15.552023 -19.55605 -31.900889 4.8008693 -330.44099 0 213400 -330.44099 -330.44099 0.6682821 1.411586 0.21344727 0.37981303 -330.44099 0 213500 -330.44099 -330.44099 0.23057861 0.22175826 0.29409036 0.17588722 -330.44099 0 213600 -330.44099 -330.44099 -0.22879994 -0.57128583 0.081797245 -0.19691124 -330.44099 0 213700 -330.44099 -330.44099 -0.23940241 -0.098338045 -0.41735294 -0.20251624 -330.44099 0 213800 -330.44099 -330.44099 -0.059102389 -0.090554313 0.0047076878 -0.091460542 -330.44099 0 213900 -330.44099 -330.44099 0.039291911 0.035447551 0.048378984 0.034049199 -330.44099 0 214000 -330.44099 -330.44099 1.4706888e-05 -2.2996086e-05 3.2668841e-05 3.4447908e-05 -330.44099 0 214100 -330.44099 -330.44099 2.075441e-05 2.8079058e-05 1.896685e-05 1.5217323e-05 -330.44099 0 214200 -330.44099 -330.44099 2.6516445e-09 3.637059e-09 -3.1976296e-09 7.515504e-09 -330.44099 0 214271 -330.44099 -330.44099 3.6306649e-09 3.188091e-09 4.6457132e-09 3.0581906e-09 -330.44099 0 Loop time of 1.21551 on 1 procs for 1133 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 = -330.435711696 -330.440992741 -330.440992741 Force two-norm initial, final = 0.911492 8.33438e-12 Force max component initial, final = 0.848124 5.75258e-12 Final line search alpha, max atom move = 1 5.75258e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 83.29 Neigh | 0.041012 | 0.041012 | 0.041012 | 0.0 | 3.37 Comm | 0.040601 | 0.040601 | 0.040601 | 0.0 | 3.34 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.09 Other | | 0.1202 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 214271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214271 -330.47569 -330.47569 -122.08202 -149.45402 127.04609 -343.83812 -330.47569 0 214300 -330.47721 -330.47721 24.398933 -56.719927 35.349284 94.567443 -330.47721 0 214400 -330.47734 -330.47734 -0.14259182 3.0223423 -0.34585052 -3.1042672 -330.47734 0 214500 -330.47734 -330.47734 0.47959413 0.35745976 0.12941596 0.95190666 -330.47734 0 214600 -330.47734 -330.47734 0.55719796 0.31895186 0.63284312 0.71979891 -330.47734 0 214640 -330.47734 -330.47734 -0.069882823 -0.062414221 -0.076728544 -0.070505704 -330.47734 0 Loop time of 0.312122 on 1 procs for 369 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475692073 -330.47734194 -330.47734194 Force two-norm initial, final = 0.509046 0.000178644 Force max component initial, final = 0.425839 9.4994e-05 Final line search alpha, max atom move = 1 9.4994e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24182 | 0.24182 | 0.24182 | 0.0 | 77.48 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 9.39 Comm | 0.013618 | 0.013618 | 0.013618 | 0.0 | 4.36 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.11 Other | | 0.02698 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 214640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214640 -330.48815 -330.48815 -1.2619644 -150.00481 170.75644 -24.53752 -330.48815 0 214700 -330.48828 -330.48828 1.8050448 0.3756874 2.3857963 2.6536507 -330.48828 0 214800 -330.48828 -330.48828 2.688534 0.97970715 1.6993326 5.3865623 -330.48828 0 214900 -330.48828 -330.48828 0.96752507 0.89498482 1.9405447 0.067045681 -330.48828 0 215000 -330.48828 -330.48828 -0.11430413 -0.019863957 -0.030219887 -0.29282854 -330.48828 0 215100 -330.48828 -330.48828 -0.013273748 -0.010078326 -0.019858699 -0.00988422 -330.48828 0 215200 -330.48828 -330.48828 -0.018473597 -0.018777423 -0.021668462 -0.014974906 -330.48828 0 215218 -330.48828 -330.48828 -0.0042077826 -0.010029733 0.0021494961 -0.0047431114 -330.48828 0 Loop time of 0.468398 on 1 procs for 578 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488152963 -330.488281986 -330.488281986 Force two-norm initial, final = 0.285087 1.41467e-05 Force max component initial, final = 0.211454 1.24227e-05 Final line search alpha, max atom move = 1 1.24227e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40109 | 0.40109 | 0.40109 | 0.0 | 85.63 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 2.39 Comm | 0.013325 | 0.013325 | 0.013325 | 0.0 | 2.84 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.04212 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 215218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215218 -330.47564 -330.47564 114.29226 -162.24869 223.34991 281.77555 -330.47564 0 215300 -330.47644 -330.47644 -1.1832804 -5.8546159 2.5305022 -0.2257275 -330.47644 0 215400 -330.47645 -330.47645 0.16745773 0.26868304 0.90648852 -0.67279837 -330.47645 0 215500 -330.47645 -330.47645 -0.085731034 -0.076428931 -0.027744052 -0.15302012 -330.47645 0 215600 -330.47645 -330.47645 -0.17609302 -0.33614892 -0.30690157 0.11477144 -330.47645 0 215700 -330.47645 -330.47645 3.2096566e-05 0.00020693517 -0.00010226616 -8.37932e-06 -330.47645 0 215717 -330.47645 -330.47645 -3.9331379e-05 8.136154e-05 5.4912777e-05 -0.00025426846 -330.47645 0 Loop time of 0.547206 on 1 procs for 499 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47564107 -330.476446739 -330.476446739 Force two-norm initial, final = 0.500198 6.43371e-07 Force max component initial, final = 0.348931 3.14845e-07 Final line search alpha, max atom move = 1 3.14845e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 77.86 Neigh | 0.037983 | 0.037983 | 0.037983 | 0.0 | 6.94 Comm | 0.011749 | 0.011749 | 0.011749 | 0.0 | 2.15 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.07082 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 215717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215717 -330.4398 -330.4398 162.72367 39.318243 5.8880492 442.96472 -330.4398 0 215800 -330.44149 -330.44149 -19.591889 -27.829568 -0.30774204 -30.638357 -330.44149 0 215900 -330.4415 -330.4415 -0.26618799 -0.26980197 -0.37050394 -0.15825805 -330.4415 0 216000 -330.4415 -330.4415 -0.0047277949 0.060761806 -0.027218961 -0.04772623 -330.4415 0 216100 -330.4415 -330.4415 0.00013116381 -0.00087361568 -0.0011172083 0.0023843154 -330.4415 0 216200 -330.4415 -330.4415 -0.00039239527 -0.00064671096 -0.00072587869 0.00019540383 -330.4415 0 216300 -330.4415 -330.4415 -8.8610926e-08 3.2275797e-07 -5.0875593e-07 -7.9834816e-08 -330.4415 0 216379 -330.4415 -330.4415 2.8083372e-08 1.4624841e-08 -3.3863073e-08 1.0348835e-07 -330.4415 0 Loop time of 0.84975 on 1 procs for 662 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4397978 -330.441499312 -330.441499312 Force two-norm initial, final = 0.575828 1.93987e-10 Force max component initial, final = 0.548583 1.28146e-10 Final line search alpha, max atom move = 1 1.28146e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70602 | 0.70602 | 0.70602 | 0.0 | 83.09 Neigh | 0.026126 | 0.026126 | 0.026126 | 0.0 | 3.07 Comm | 0.01622 | 0.01622 | 0.01622 | 0.0 | 1.91 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.1006 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 216379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216379 -330.40316 -330.40316 210.80407 -163.6526 230.90239 565.16242 -330.40316 0 216400 -330.40559 -330.40559 56.036829 66.664502 20.043213 81.402772 -330.40559 0 216500 -330.40574 -330.40574 -7.3815682 -8.1202264 -9.8445536 -4.1799244 -330.40574 0 216600 -330.40574 -330.40574 1.0173413 0.42848021 1.7641607 0.85938296 -330.40574 0 216700 -330.40574 -330.40574 0.091418065 0.17060826 -0.0017422035 0.10538814 -330.40574 0 216800 -330.40574 -330.40574 0.025579543 0.040349118 0.0043803009 0.032009212 -330.40574 0 216860 -330.40574 -330.40574 0.0024410151 0.0010452477 0.0040360961 0.0022417015 -330.40574 0 Loop time of 0.542397 on 1 procs for 481 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403155293 -330.405743966 -330.405743966 Force two-norm initial, final = 0.810392 6.54795e-06 Force max component initial, final = 0.699994 4.99883e-06 Final line search alpha, max atom move = 1 4.99883e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40467 | 0.40467 | 0.40467 | 0.0 | 74.61 Neigh | 0.050902 | 0.050902 | 0.050902 | 0.0 | 9.38 Comm | 0.049967 | 0.049967 | 0.049967 | 0.0 | 9.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.03628 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 216860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216860 -330.35788 -330.35788 221.97102 -170.72675 220.00008 616.63973 -330.35788 0 216900 -330.36071 -330.36071 -12.243635 -7.9086139 -25.069155 -3.7531376 -330.36071 0 217000 -330.36083 -330.36083 -1.5206727 -1.6528644 -2.882544 -0.026609565 -330.36083 0 217100 -330.36083 -330.36083 -0.54899273 -0.211868 -1.332396 -0.10271416 -330.36083 0 217200 -330.36083 -330.36083 -0.30309505 0.46094875 -0.94969146 -0.42054243 -330.36083 0 217300 -330.36083 -330.36083 0.17855105 0.061366153 0.10801394 0.36627307 -330.36083 0 217400 -330.36083 -330.36083 -0.0015069887 -0.0067221179 -0.0023962881 0.0045974399 -330.36083 0 217500 -330.36083 -330.36083 0.0017704723 -0.0062957487 0.01712885 -0.0055216847 -330.36083 0 217600 -330.36083 -330.36083 7.5737075e-05 -0.00022446074 -9.9529925e-05 0.00055120189 -330.36083 0 217700 -330.36083 -330.36083 6.181661e-10 -1.2406482e-06 1.4683924e-06 -2.2588975e-07 -330.36083 0 217716 -330.36083 -330.36083 -1.2243224e-07 -3.3480636e-08 -1.6968425e-07 -1.6413182e-07 -330.36083 0 Loop time of 0.810344 on 1 procs for 856 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357876949 -330.3608287 -330.3608287 Force two-norm initial, final = 0.868457 4.2579e-10 Force max component initial, final = 0.763859 2.10196e-10 Final line search alpha, max atom move = 1 2.10196e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6674 | 0.6674 | 0.6674 | 0.0 | 82.36 Neigh | 0.031083 | 0.031083 | 0.031083 | 0.0 | 3.84 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.45 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.10 Other | | 0.09102 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217716 -330.31014 -330.31014 213.80329 -158.4483 196.85905 602.99911 -330.31014 0 217800 -330.31286 -330.31286 2.5777514 -14.221965 10.640543 11.314676 -330.31286 0 217900 -330.31288 -330.31288 0.79003675 0.85000824 1.0028692 0.51723277 -330.31288 0 218000 -330.31288 -330.31288 -0.45183218 -0.84183105 0.091425163 -0.60509064 -330.31288 0 218100 -330.31288 -330.31288 -0.054369828 -0.028262801 -0.19284369 0.057997001 -330.31288 0 218200 -330.31288 -330.31288 -0.0070248048 -0.017903631 -0.020228219 0.017057436 -330.31288 0 218296 -330.31288 -330.31288 -0.01070091 -0.011286704 -0.011636104 -0.0091799199 -330.31288 0 Loop time of 0.673491 on 1 procs for 580 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 = -330.310137373 -330.312878848 -330.312878848 Force two-norm initial, final = 0.83963 2.31749e-05 Force max component initial, final = 0.747069 1.44167e-05 Final line search alpha, max atom move = 1 1.44167e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55699 | 0.55699 | 0.55699 | 0.0 | 82.70 Neigh | 0.02961 | 0.02961 | 0.02961 | 0.0 | 4.40 Comm | 0.020315 | 0.020315 | 0.020315 | 0.0 | 3.02 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.09 Other | | 0.06589 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 218296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218296 -330.26468 -330.26468 196.18738 -123.52032 167.60723 544.47522 -330.26468 0 218300 -330.26515 -330.26515 -170.61033 -281.65334 -443.29869 213.12106 -330.26515 0 218400 -330.26687 -330.26687 5.6646294 2.9880277 8.5715875 5.4342729 -330.26687 0 218500 -330.26687 -330.26687 0.89481848 1.103921 0.572068 1.0084665 -330.26687 0 218600 -330.26687 -330.26687 0.027027604 0.10230598 -0.19452943 0.17330626 -330.26687 0 218700 -330.26687 -330.26687 0.027146307 -0.018445126 0.10345218 -0.0035681361 -330.26687 0 218800 -330.26687 -330.26687 -0.0040409496 -0.019958589 0.011291246 -0.0034555058 -330.26687 0 218900 -330.26687 -330.26687 -0.00046848647 -0.00051379808 -0.00015207672 -0.00073958462 -330.26687 0 219000 -330.26687 -330.26687 1.534643e-05 7.8730413e-05 1.3007773e-05 -4.5698897e-05 -330.26687 0 219020 -330.26687 -330.26687 -3.2045349e-07 2.1995238e-05 -6.7323959e-07 -2.2283359e-05 -330.26687 0 Loop time of 1.11875 on 1 procs for 724 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.264678309 -330.26687467 -330.26687467 Force two-norm initial, final = 0.749103 3.96809e-08 Force max component initial, final = 0.674658 2.7608e-08 Final line search alpha, max atom move = 1 2.7608e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90017 | 0.90017 | 0.90017 | 0.0 | 80.46 Neigh | 0.088912 | 0.088912 | 0.088912 | 0.0 | 7.95 Comm | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.57 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.06 Other | | 0.1113 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 219020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219020 -330.22523 -330.22523 172.80286 -71.237238 134.81594 454.82986 -330.22523 0 219100 -330.22674 -330.22674 -1.6193136 -2.8120211 -2.6963529 0.6504332 -330.22674 0 219200 -330.22676 -330.22676 -0.13624851 0.8462991 0.91130012 -2.1663448 -330.22676 0 219300 -330.22676 -330.22676 -0.10565852 -0.32924009 0.16885425 -0.15658971 -330.22676 0 219400 -330.22676 -330.22676 0.011200191 0.0074966494 0.015672884 0.01043104 -330.22676 0 219500 -330.22676 -330.22676 -2.2796768e-06 -1.401846e-05 -4.839573e-05 5.557516e-05 -330.22676 0 219600 -330.22676 -330.22676 2.7790945e-06 3.1512022e-06 2.4783453e-06 2.7077361e-06 -330.22676 0 219700 -330.22676 -330.22676 2.999334e-08 8.370013e-08 -3.2554762e-08 3.8834654e-08 -330.22676 0 219800 -330.22676 -330.22676 2.2483421e-08 2.2950908e-08 2.2625948e-08 2.1873406e-08 -330.22676 0 219825 -330.22676 -330.22676 -4.2455193e-09 -2.2518507e-09 -4.2412412e-09 -6.2434661e-09 -330.22676 0 Loop time of 0.668065 on 1 procs for 805 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 = -330.225232668 -330.226757067 -330.226757067 Force two-norm initial, final = 0.617132 9.96413e-12 Force max component initial, final = 0.563655 7.73674e-12 Final line search alpha, max atom move = 1 7.73674e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55161 | 0.55161 | 0.55161 | 0.0 | 82.57 Neigh | 0.021156 | 0.021156 | 0.021156 | 0.0 | 3.17 Comm | 0.037725 | 0.037725 | 0.037725 | 0.0 | 5.65 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.05666 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 219825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219825 -330.19453 -330.19453 139.86811 -20.565823 98.162652 342.00749 -330.19453 0 219900 -330.19539 -330.19539 2.8318406 2.9450599 2.1663627 3.3840993 -330.19539 0 220000 -330.1954 -330.1954 -0.59039555 -0.36683195 -0.04831856 -1.3560361 -330.1954 0 220100 -330.1954 -330.1954 -0.75771422 -0.19517869 -0.88635398 -1.19161 -330.1954 0 220200 -330.1954 -330.1954 0.73191089 0.85164479 0.30552139 1.0385665 -330.1954 0 220300 -330.1954 -330.1954 -0.0054684878 -0.0060748624 -0.0070935389 -0.003237062 -330.1954 0 220400 -330.1954 -330.1954 0.0001105285 5.9286805e-05 0.00013813394 0.00013416476 -330.1954 0 220500 -330.1954 -330.1954 6.865421e-07 1.1326839e-06 3.6898041e-06 -2.7628617e-06 -330.1954 0 220597 -330.1954 -330.1954 7.1347869e-09 3.5210662e-08 2.1544272e-09 -1.5960728e-08 -330.1954 0 Loop time of 0.64043 on 1 procs for 772 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 = -330.194528854 -330.195399431 -330.195399431 Force two-norm initial, final = 0.459095 5.70899e-11 Force max component initial, final = 0.423891 4.36474e-11 Final line search alpha, max atom move = 1 4.36474e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53948 | 0.53948 | 0.53948 | 0.0 | 84.24 Neigh | 0.013421 | 0.013421 | 0.013421 | 0.0 | 2.10 Comm | 0.028818 | 0.028818 | 0.028818 | 0.0 | 4.50 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.05781 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 220597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220597 -330.17424 -330.17424 92.744525 8.484706 58.200188 211.54868 -330.17424 0 220600 -330.17429 -330.17429 126.63551 118.53922 101.25396 160.11334 -330.17429 0 220700 -330.17459 -330.17459 0.46919019 0.095504644 0.30094767 1.0111182 -330.17459 0 220800 -330.17459 -330.17459 -0.057032325 -0.23610984 0.063107331 0.0019055347 -330.17459 0 220900 -330.17459 -330.17459 -0.11166374 0.05532764 -0.013651607 -0.37666724 -330.17459 0 221000 -330.17459 -330.17459 0.024821732 -0.0058759036 0.073321416 0.007019683 -330.17459 0 221100 -330.17459 -330.17459 -0.058921338 -0.10288827 -0.033539062 -0.040336678 -330.17459 0 221200 -330.17459 -330.17459 0.004028069 0.0038001453 0.005699694 0.0025843676 -330.17459 0 221261 -330.17459 -330.17459 0.014235079 0.011274755 0.0012242409 0.030206242 -330.17459 0 Loop time of 0.616681 on 1 procs for 664 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 = -330.1742443 -330.174591257 -330.174591257 Force two-norm initial, final = 0.283328 4.03657e-05 Force max component initial, final = 0.262226 3.74419e-05 Final line search alpha, max atom move = 1 3.74419e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50274 | 0.50274 | 0.50274 | 0.0 | 81.52 Neigh | 0.03236 | 0.03236 | 0.03236 | 0.0 | 5.25 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 2.48 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.06553 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 221261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221261 -330.16518 -330.16518 30.617489 5.7566897 16.857387 69.23839 -330.16518 0 221300 -330.16523 -330.16523 -0.3919734 -0.789066 1.0280269 -1.4148811 -330.16523 0 221400 -330.16523 -330.16523 -0.80958254 -0.59234865 -0.069603495 -1.7667955 -330.16523 0 221500 -330.16523 -330.16523 -0.57641394 0.025127962 -0.51480455 -1.2395652 -330.16523 0 221600 -330.16523 -330.16523 -0.1774404 -0.0042631724 -0.28080279 -0.24725525 -330.16523 0 221700 -330.16523 -330.16523 0.13831549 0.17615354 0.084758599 0.15403431 -330.16523 0 221800 -330.16523 -330.16523 0.031891998 0.032913942 0.036406318 0.026355735 -330.16523 0 221900 -330.16523 -330.16523 0.024576659 -0.016349048 0.11565418 -0.025575155 -330.16523 0 222000 -330.16523 -330.16523 -0.042438907 -0.049853226 -0.032018486 -0.045445009 -330.16523 0 222100 -330.16523 -330.16523 0.0075160995 0.011052178 0.015862349 -0.0043662278 -330.16523 0 222200 -330.16523 -330.16523 0.00030634475 0.00028836559 0.00034919783 0.00028147084 -330.16523 0 222300 -330.16523 -330.16523 0.0013222176 0.00081781519 0.0015481678 0.0016006697 -330.16523 0 222400 -330.16523 -330.16523 1.8780248e-08 1.2155208e-06 -1.0618325e-07 -1.0529968e-06 -330.16523 0 222500 -330.16523 -330.16523 -1.0895237e-08 -6.2156602e-09 -2.8218152e-08 1.7481019e-09 -330.16523 0 222538 -330.16523 -330.16523 2.3102154e-09 8.9913337e-10 1.306449e-08 -7.0329771e-09 -330.16523 0 Loop time of 1.13757 on 1 procs for 1277 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16517606 -330.165226598 -330.165226598 Force two-norm initial, final = 0.093616 2.48355e-11 Force max component initial, final = 0.085831 1.61958e-11 Final line search alpha, max atom move = 1 1.61958e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96059 | 0.96059 | 0.96059 | 0.0 | 84.44 Neigh | 0.0080781 | 0.0080781 | 0.0080781 | 0.0 | 0.71 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.39 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.10 Other | | 0.1402 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 222538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222538 -330.16753 -330.16753 -38.681335 -15.601418 -24.289555 -76.153031 -330.16753 0 222600 -330.16759 -330.16759 -1.1943297 -0.82540046 -2.3238472 -0.43374152 -330.16759 0 222700 -330.16759 -330.16759 -0.10660409 -0.21199528 -0.084359545 -0.023457459 -330.16759 0 222800 -330.16759 -330.16759 -0.10329011 -0.25921189 -0.13951918 0.088860739 -330.16759 0 222900 -330.16759 -330.16759 -0.017956962 -0.33005402 0.34539666 -0.069213534 -330.16759 0 223000 -330.16759 -330.16759 -0.078875433 -0.11216394 -0.053004871 -0.071457484 -330.16759 0 223100 -330.16759 -330.16759 -0.0027262427 -0.01109186 0.010304477 -0.0073913455 -330.16759 0 223200 -330.16759 -330.16759 -0.018998969 -0.01267383 -0.03616189 -0.0081611865 -330.16759 0 223300 -330.16759 -330.16759 0.0022485662 0.0034233595 0.0029843129 0.00033802624 -330.16759 0 223400 -330.16759 -330.16759 2.6681678e-07 -2.5197699e-06 2.866931e-06 4.5328925e-07 -330.16759 0 223500 -330.16759 -330.16759 2.025123e-09 5.9170656e-08 1.8591902e-08 -7.1687189e-08 -330.16759 0 223531 -330.16759 -330.16759 -1.0069033e-08 -1.5063783e-08 -1.0362796e-08 -4.7805195e-09 -330.16759 0 Loop time of 1.0943 on 1 procs for 993 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 = -330.167534144 -330.167586104 -330.167586104 Force two-norm initial, final = 0.105178 2.45351e-11 Force max component initial, final = 0.094405 1.86737e-11 Final line search alpha, max atom move = 1 1.86737e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92061 | 0.92061 | 0.92061 | 0.0 | 84.13 Neigh | 0.0079119 | 0.0079119 | 0.0079119 | 0.0 | 0.72 Comm | 0.035946 | 0.035946 | 0.035946 | 0.0 | 3.28 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.09 Other | | 0.1287 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 223531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223531 -330.18118 -330.18118 -99.181311 -20.934543 -63.772184 -212.83721 -330.18118 0 223600 -330.18152 -330.18152 -2.4865068 -0.59920743 -5.7476214 -1.1126917 -330.18152 0 223700 -330.18152 -330.18152 -2.0055968 -1.1268817 -2.4313799 -2.4585288 -330.18152 0 223800 -330.18152 -330.18152 -1.3275802 -1.8874264 -0.81225902 -1.2830553 -330.18152 0 223900 -330.18152 -330.18152 -0.70277895 -0.61164233 -0.31299406 -1.1837005 -330.18152 0 224000 -330.18152 -330.18152 -0.78646102 -0.67038448 -0.19197953 -1.4970191 -330.18152 0 224100 -330.18152 -330.18152 -0.21613204 -0.30371402 -0.49736756 0.15268544 -330.18152 0 224200 -330.18152 -330.18152 -0.32936754 -0.14997191 -0.16093254 -0.67719817 -330.18152 0 224300 -330.18152 -330.18152 -0.0012546522 -0.0031067868 -0.00086728535 0.00021011546 -330.18152 0 224400 -330.18152 -330.18152 -3.8501929e-05 -0.00070137475 0.00085652333 -0.00027065437 -330.18152 0 224500 -330.18152 -330.18152 1.2062098e-06 -4.3692825e-06 8.2572439e-06 -2.6933199e-07 -330.18152 0 224523 -330.18152 -330.18152 -1.5072804e-06 -1.729356e-06 -1.2940014e-06 -1.4984837e-06 -330.18152 0 Loop time of 1.26879 on 1 procs for 992 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.18117625 -330.181523749 -330.181523749 Force two-norm initial, final = 0.286897 3.70713e-09 Force max component initial, final = 0.26384 2.1436e-09 Final line search alpha, max atom move = 1 2.1436e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 84.74 Neigh | 0.026255 | 0.026255 | 0.026255 | 0.0 | 2.07 Comm | 0.026317 | 0.026317 | 0.026317 | 0.0 | 2.07 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.09 Other | | 0.1397 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 36 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 : 224523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224523 -330.20549 -330.20549 -144.01871 3.4076761 -100.47899 -334.98481 -330.20549 0 224600 -330.20635 -330.20635 0.9715825 9.178506 -7.9765792 1.7128206 -330.20635 0 224700 -330.20635 -330.20635 0.36391579 -0.042961845 0.18466455 0.95004468 -330.20635 0 224800 -330.20635 -330.20635 0.54060761 0.92481731 0.043585621 0.65341991 -330.20635 0 224900 -330.20635 -330.20635 -0.02766664 -0.21031293 0.26160927 -0.13429626 -330.20635 0 225000 -330.20635 -330.20635 -5.5230458e-05 -0.00077090174 0.0004942068 0.00011100357 -330.20635 0 225100 -330.20635 -330.20635 -2.6206873e-06 -2.7557646e-06 -1.1324979e-05 6.2186818e-06 -330.20635 0 225200 -330.20635 -330.20635 -1.7001488e-07 5.5810973e-06 -1.9219964e-06 -4.1691456e-06 -330.20635 0 225300 -330.20635 -330.20635 2.1555885e-08 1.5116008e-07 3.0856436e-09 -8.9578068e-08 -330.20635 0 225362 -330.20635 -330.20635 -4.545538e-09 -4.2086232e-09 -5.1313806e-09 -4.2966103e-09 -330.20635 0 Loop time of 0.862361 on 1 procs for 839 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 = -330.20548757 -330.206353273 -330.206353273 Force two-norm initial, final = 0.449508 1.19744e-11 Force max component initial, final = 0.415224 6.3598e-12 Final line search alpha, max atom move = 1 6.3598e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70799 | 0.70799 | 0.70799 | 0.0 | 82.10 Neigh | 0.018459 | 0.018459 | 0.018459 | 0.0 | 2.14 Comm | 0.037176 | 0.037176 | 0.037176 | 0.0 | 4.31 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.11 Other | | 0.09761 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 225362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225362 -330.2391 -330.2391 -175.3906 47.988313 -133.1269 -441.0332 -330.2391 0 225400 -330.24052 -330.24052 3.9965599 -25.456267 -4.1953585 41.641305 -330.24052 0 225500 -330.24062 -330.24062 -6.275276 -9.071113 -7.366356 -2.388359 -330.24062 0 225600 -330.24062 -330.24062 -2.5002492 -0.36478412 -4.8156257 -2.3203378 -330.24062 0 225700 -330.24062 -330.24062 -0.32556159 -0.11896365 -0.53020004 -0.32752109 -330.24062 0 225800 -330.24062 -330.24062 0.0031233985 -0.00068409308 0.057750274 -0.047695986 -330.24062 0 225893 -330.24062 -330.24062 -7.2621066e-05 -2.7011672e-05 -0.00010010226 -9.0749264e-05 -330.24062 0 Loop time of 0.725158 on 1 procs for 531 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 = -330.239101735 -330.240624468 -330.240624468 Force two-norm initial, final = 0.59469 7.97307e-07 Force max component initial, final = 0.54661 1.91134e-07 Final line search alpha, max atom move = 1 1.91134e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54802 | 0.54802 | 0.54802 | 0.0 | 75.57 Neigh | 0.099532 | 0.099532 | 0.099532 | 0.0 | 13.73 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 3.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.04826 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 225893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225893 -330.27974 -330.27974 -198.46726 94.770231 -161.77323 -528.39877 -330.27974 0 225900 -330.28145 -330.28145 -5.3943247 33.333975 -59.305194 9.7882452 -330.28145 0 226000 -330.28196 -330.28196 -14.76815 -11.761033 -14.077172 -18.466246 -330.28196 0 226100 -330.28197 -330.28197 -3.3832276 -5.5155832 -1.5118786 -3.1222209 -330.28197 0 226200 -330.28197 -330.28197 0.025966 -0.088447727 0.09921832 0.067127408 -330.28197 0 226300 -330.28197 -330.28197 -3.1938266e-05 -0.00011622676 -5.9285402e-05 7.9697368e-05 -330.28197 0 226400 -330.28197 -330.28197 -1.0414014e-05 -1.2431762e-05 -1.1776058e-05 -7.0342213e-06 -330.28197 0 226500 -330.28197 -330.28197 -1.4208705e-08 7.4877303e-08 -8.5352378e-08 -3.2151039e-08 -330.28197 0 226535 -330.28197 -330.28197 3.5007179e-08 5.4029309e-08 2.0694495e-08 3.0297732e-08 -330.28197 0 Loop time of 0.922144 on 1 procs for 642 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279743965 -330.281969231 -330.281969231 Force two-norm initial, final = 0.718808 8.13158e-11 Force max component initial, final = 0.654795 6.69307e-11 Final line search alpha, max atom move = 1 6.69307e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78688 | 0.78688 | 0.78688 | 0.0 | 85.33 Neigh | 0.039589 | 0.039589 | 0.039589 | 0.0 | 4.29 Comm | 0.019981 | 0.019981 | 0.019981 | 0.0 | 2.17 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.0748 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 226535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226535 -330.32422 -330.32422 -215.89797 127.72432 -187.4455 -587.97272 -330.32422 0 226600 -330.32699 -330.32699 -0.26540371 18.648961 -0.58140391 -18.863769 -330.32699 0 226700 -330.32705 -330.32705 0.06687949 0.69029056 0.83068328 -1.3203354 -330.32705 0 226800 -330.32705 -330.32705 0.082170763 -0.58798537 0.074360129 0.76013753 -330.32705 0 226900 -330.32705 -330.32705 -0.0075382815 0.021357288 0.059090725 -0.10306286 -330.32705 0 226978 -330.32705 -330.32705 -0.021219076 0.0044801879 -0.015512922 -0.052624494 -330.32705 0 Loop time of 0.431052 on 1 procs for 443 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324222868 -330.32704935 -330.32704935 Force two-norm initial, final = 0.806927 6.87195e-05 Force max component initial, final = 0.728502 6.52125e-05 Final line search alpha, max atom move = 1 6.52125e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33912 | 0.33912 | 0.33912 | 0.0 | 78.67 Neigh | 0.035661 | 0.035661 | 0.035661 | 0.0 | 8.27 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 3.36 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.11 Other | | 0.0412 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 226978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226978 -330.36826 -330.36826 -221.51075 144.66722 -208.63676 -600.5627 -330.36826 0 227000 -330.37101 -330.37101 6.9961361 -40.656173 60.418204 1.2263766 -330.37101 0 227100 -330.37131 -330.37131 -3.5115907 -2.383754 -2.532734 -5.618284 -330.37131 0 227200 -330.37134 -330.37134 -0.37388534 -0.53256668 1.3377965 -1.9268858 -330.37134 0 227300 -330.37134 -330.37134 -0.011698957 -0.28029197 0.29885249 -0.053657398 -330.37134 0 227400 -330.37134 -330.37134 -6.3463796e-06 -6.5949628e-05 -6.7952094e-05 0.00011486258 -330.37134 0 227500 -330.37134 -330.37134 -3.1423939e-07 -6.8372217e-07 -7.6478231e-07 5.057863e-07 -330.37134 0 227558 -330.37134 -330.37134 -1.6987555e-08 -5.2333733e-08 -6.7395327e-08 6.8766393e-08 -330.37134 0 Loop time of 0.849582 on 1 procs for 580 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 = -330.368260031 -330.371336533 -330.371336533 Force two-norm initial, final = 0.834147 1.38272e-10 Force max component initial, final = 0.74397 8.52023e-11 Final line search alpha, max atom move = 1 8.52023e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71181 | 0.71181 | 0.71181 | 0.0 | 83.78 Neigh | 0.044634 | 0.044634 | 0.044634 | 0.0 | 5.25 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 2.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.07414 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 227558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227558 -330.40596 -330.40596 -203.58991 151.24493 -220.40083 -541.61384 -330.40596 0 227600 -330.4085 -330.4085 -4.0189775 -3.0291657 -3.8443243 -5.1834423 -330.4085 0 227700 -330.40866 -330.40866 0.30861866 0.26471835 0.26838669 0.39275093 -330.40866 0 227800 -330.40866 -330.40866 -0.020848291 -0.3596906 0.32623157 -0.029085847 -330.40866 0 227900 -330.40866 -330.40866 -0.036599649 -0.12792895 0.093235455 -0.075105455 -330.40866 0 228000 -330.40866 -330.40866 -0.077434448 -0.041803354 -0.11071557 -0.079784422 -330.40866 0 228100 -330.40866 -330.40866 -0.00026049897 -0.0034038939 0.0023250944 0.00029730261 -330.40866 0 228200 -330.40866 -330.40866 -0.0013319458 -0.0014775815 -0.0016225925 -0.00089566351 -330.40866 0 228300 -330.40866 -330.40866 -1.5991475e-05 0.00039216035 0.00037885802 -0.00081899279 -330.40866 0 228400 -330.40866 -330.40866 -4.6727992e-08 3.9305487e-08 -1.3466882e-07 -4.4820642e-08 -330.40866 0 228408 -330.40866 -330.40866 -3.5750065e-08 1.6661634e-08 -3.0241747e-08 -9.3670082e-08 -330.40866 0 Loop time of 0.806999 on 1 procs for 850 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 = -330.405963235 -330.408657309 -330.408657309 Force two-norm initial, final = 0.772041 1.31521e-10 Force max component initial, final = 0.670823 1.16036e-10 Final line search alpha, max atom move = 1 1.16036e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67079 | 0.67079 | 0.67079 | 0.0 | 83.12 Neigh | 0.031809 | 0.031809 | 0.031809 | 0.0 | 3.94 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 3.06 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.12 Other | | 0.07853 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 71 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 : 228408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228408 -330.42971 -330.42971 -149.23534 152.45414 -215.10269 -385.05747 -330.42971 0 228500 -330.43126 -330.43126 4.549914 3.0282182 7.3760916 3.2454322 -330.43126 0 228600 -330.43129 -330.43129 -1.0127167 0.033730502 -1.5277671 -1.5441136 -330.43129 0 228700 -330.43129 -330.43129 -0.93149929 0.31121561 -1.2031454 -1.902568 -330.43129 0 228800 -330.43129 -330.43129 0.35434658 0.39672622 0.45674744 0.20956609 -330.43129 0 228900 -330.43129 -330.43129 -0.00039723984 -0.00060687219 -0.00057297719 -1.1870131e-05 -330.43129 0 229000 -330.43129 -330.43129 9.4167699e-06 2.6642246e-05 -2.8982732e-05 3.0590796e-05 -330.43129 0 229100 -330.43129 -330.43129 -3.6368772e-08 -7.9512213e-08 -4.1471701e-07 3.851229e-07 -330.43129 0 229110 -330.43129 -330.43129 4.8589452e-08 2.7513456e-08 2.716442e-08 9.109048e-08 -330.43129 0 Loop time of 0.728078 on 1 procs for 702 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.429707122 -330.431290205 -330.431290205 Force two-norm initial, final = 0.594998 1.33466e-10 Force max component initial, final = 0.476836 1.12816e-10 Final line search alpha, max atom move = 1 1.12816e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5699 | 0.5699 | 0.5699 | 0.0 | 78.27 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 7.47 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 2.93 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.08148 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 229110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229110 -330.43153 -330.43153 -43.131329 156.15657 -183.50572 -102.04484 -330.43153 0 229200 -330.43183 -330.43183 0.99170992 1.4384986 -0.024545715 1.5611768 -330.43183 0 229300 -330.43183 -330.43183 0.45793811 0.46684557 0.70900078 0.19796799 -330.43183 0 229400 -330.43183 -330.43183 -0.01615272 0.13479147 -0.19775679 0.014507163 -330.43183 0 229500 -330.43183 -330.43183 -0.0064226753 -0.0059322308 -0.0043053846 -0.0090304106 -330.43183 0 229600 -330.43183 -330.43183 2.7098308e-05 1.0850253e-05 0.00011100194 -4.0557266e-05 -330.43183 0 229700 -330.43183 -330.43183 -6.3478072e-06 7.0119917e-05 -7.7207463e-05 -1.1955876e-05 -330.43183 0 229749 -330.43183 -330.43183 -2.5777722e-06 -2.0450312e-06 -2.7925442e-06 -2.8957411e-06 -330.43183 0 Loop time of 0.699244 on 1 procs for 639 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431527364 -330.431834434 -330.431834434 Force two-norm initial, final = 0.328885 6.35134e-09 Force max component initial, final = 0.227215 3.58558e-09 Final line search alpha, max atom move = 1 3.58558e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55644 | 0.55644 | 0.55644 | 0.0 | 79.58 Neigh | 0.016492 | 0.016492 | 0.016492 | 0.0 | 2.36 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 4.77 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.11 Other | | 0.09208 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 229749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229749 -330.40489 -330.40489 165.44652 213.50653 -129.70228 412.53531 -330.40489 0 229800 -330.40643 -330.40643 35.697358 34.472514 37.870987 34.748573 -330.40643 0 229900 -330.40649 -330.40649 -1.2403903 -1.9515894 1.3235855 -3.0931672 -330.40649 0 230000 -330.40649 -330.40649 0.036058707 0.13617751 -0.057709779 0.029708396 -330.40649 0 230100 -330.40649 -330.40649 -0.11010988 -0.13398689 -0.091785326 -0.10455743 -330.40649 0 230200 -330.40649 -330.40649 -0.0022637209 -0.0015640574 -0.00296331 -0.0022637953 -330.40649 0 230300 -330.40649 -330.40649 -7.9563657e-05 -6.3894596e-05 -8.2835359e-05 -9.1961014e-05 -330.40649 0 230400 -330.40649 -330.40649 -5.0095035e-06 2.7493106e-07 -1.2987489e-05 -2.3159529e-06 -330.40649 0 230499 -330.40649 -330.40649 9.9531593e-09 4.8123959e-09 1.1768999e-08 1.3278083e-08 -330.40649 0 Loop time of 1.17112 on 1 procs for 750 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 = -330.404890625 -330.406490971 -330.406490971 Force two-norm initial, final = 0.616357 3.70894e-11 Force max component initial, final = 0.510774 1.64382e-11 Final line search alpha, max atom move = 1 1.64382e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99616 | 0.99616 | 0.99616 | 0.0 | 85.06 Neigh | 0.050514 | 0.050514 | 0.050514 | 0.0 | 4.31 Comm | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.07 Other | | 0.1052 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 230499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230499 -330.34893 -330.34893 364.95009 249.6487 -78.447236 923.64881 -330.34893 0 230500 -330.34928 -330.34928 -305.83029 -339.2794 -517.09806 -61.11342 -330.34928 0 230600 -330.35514 -330.35514 2.44125 1.640964 -0.865195 6.547981 -330.35514 0 230700 -330.35518 -330.35518 -0.3777869 -0.5565216 -0.44872626 -0.12811285 -330.35518 0 230800 -330.35518 -330.35518 -1.3420658 -2.3372053 -1.1504561 -0.53853601 -330.35518 0 230900 -330.35518 -330.35518 -0.1996159 -0.20275522 -0.20243667 -0.19365582 -330.35518 0 231000 -330.35518 -330.35518 -0.00029551427 -0.002363671 -0.003318854 0.0047959822 -330.35518 0 231100 -330.35518 -330.35518 -3.2118067e-05 -2.969735e-05 -2.7875029e-05 -3.8781821e-05 -330.35518 0 231188 -330.35518 -330.35518 -9.5899692e-07 -1.0994447e-06 -1.0620325e-06 -7.155136e-07 -330.35518 0 Loop time of 0.640052 on 1 procs for 689 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348932241 -330.355180538 -330.355180538 Force two-norm initial, final = 1.23225 6.13032e-09 Force max component initial, final = 1.14375 1.4249e-09 Final line search alpha, max atom move = 1 1.4249e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50214 | 0.50214 | 0.50214 | 0.0 | 78.45 Neigh | 0.06815 | 0.06815 | 0.06815 | 0.0 | 10.65 Comm | 0.017543 | 0.017543 | 0.017543 | 0.0 | 2.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.05146 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 231188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231188 -330.27362 -330.27362 457.06847 204.53603 -30.795128 1197.4645 -330.27362 0 231200 -330.28224 -330.28224 4.0326011 26.213965 5.4019318 -19.518094 -330.28224 0 231300 -330.2834 -330.2834 3.8010807 2.1177601 0.95703847 8.3284435 -330.2834 0 231400 -330.28344 -330.28344 -0.56201962 0.13874456 -1.7311521 -0.093651264 -330.28344 0 231500 -330.28344 -330.28344 -1.1606842 -0.63311568 -3.129208 0.28027103 -330.28344 0 231600 -330.28344 -330.28344 -0.016724688 0.014901465 -0.058051832 -0.007023697 -330.28344 0 231700 -330.28344 -330.28344 0.01478201 0.0015279442 0.10308284 -0.060264754 -330.28344 0 231800 -330.28344 -330.28344 9.3671094e-07 0.00025155941 0.00010690769 -0.00035565697 -330.28344 0 231866 -330.28344 -330.28344 -3.0268484e-05 -1.7259671e-05 -2.3324834e-05 -5.0220949e-05 -330.28344 0 Loop time of 0.522999 on 1 procs for 678 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 = -330.273616919 -330.283438665 -330.283438665 Force two-norm initial, final = 1.5628 9.07162e-08 Force max component initial, final = 1.4832 6.21887e-08 Final line search alpha, max atom move = 1 6.21887e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4211 | 0.4211 | 0.4211 | 0.0 | 80.52 Neigh | 0.039096 | 0.039096 | 0.039096 | 0.0 | 7.48 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 3.24 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.0451 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 101 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 : 231866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231866 -330.18781 -330.18781 488.25225 134.05662 6.3188129 1324.3813 -330.18781 0 231900 -330.19892 -330.19892 -7.5858426 -34.983801 94.641417 -82.415144 -330.19892 0 232000 -330.19935 -330.19935 9.2522015 11.293008 2.0069701 14.456627 -330.19935 0 232100 -330.19936 -330.19936 0.66970646 1.8197911 -1.4310354 1.6203637 -330.19936 0 232200 -330.19936 -330.19936 0.33645116 -0.14868378 -0.286828 1.4448653 -330.19936 0 232300 -330.19936 -330.19936 -0.018774551 -0.023399305 -0.018294213 -0.014630134 -330.19936 0 232383 -330.19936 -330.19936 0.00053450804 -0.0012795929 -0.0017844754 0.0046675924 -330.19936 0 Loop time of 0.764169 on 1 procs for 517 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187812689 -330.199361719 -330.199361719 Force two-norm initial, final = 1.71316 6.48718e-06 Force max component initial, final = 1.64092 5.78173e-06 Final line search alpha, max atom move = 1 5.78173e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65279 | 0.65279 | 0.65279 | 0.0 | 85.43 Neigh | 0.04344 | 0.04344 | 0.04344 | 0.0 | 5.68 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 1.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.07 Other | | 0.05264 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 232383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232383 -330.09853 -330.09853 484.29363 63.961221 29.089834 1359.8298 -330.09853 0 232400 -330.10932 -330.10932 -7.0641269 9.2500894 -35.370486 4.928016 -330.10932 0 232500 -330.11025 -330.11025 -5.2167826 -3.177829 -7.5109547 -4.9615641 -330.11025 0 232600 -330.11031 -330.11031 -0.56960265 0.23681675 -2.2090218 0.26339707 -330.11031 0 232700 -330.11031 -330.11031 -0.17092174 -0.60334148 -0.34308813 0.43366439 -330.11031 0 232800 -330.11031 -330.11031 -0.004565085 -0.044931308 0.0062186189 0.025017434 -330.11031 0 232900 -330.11031 -330.11031 -6.715646e-06 -1.5562801e-05 1.56573e-06 -6.1498666e-06 -330.11031 0 232917 -330.11031 -330.11031 3.5376616e-07 -1.5966544e-06 2.2434723e-06 4.1448058e-07 -330.11031 0 Loop time of 0.677409 on 1 procs for 534 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098533943 -330.110310412 -330.110310412 Force two-norm initial, final = 1.75211 5.45303e-09 Force max component initial, final = 1.68543 2.78162e-09 Final line search alpha, max atom move = 1 2.78162e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52714 | 0.52714 | 0.52714 | 0.0 | 77.82 Neigh | 0.076662 | 0.076662 | 0.076662 | 0.0 | 11.32 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 2.26 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.09 Other | | 0.0576 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232917 -330.01117 -330.01117 463.17252 12.446469 42.865004 1334.2061 -330.01117 0 233000 -330.02206 -330.02206 14.691018 -6.4909327 17.250036 33.313952 -330.02206 0 233100 -330.02215 -330.02215 0.032786731 0.14420147 -0.070930047 0.025088769 -330.02215 0 233200 -330.02215 -330.02215 -1.744785 -0.65269591 -1.7724294 -2.8092298 -330.02215 0 233300 -330.02216 -330.02216 -0.075673287 -0.07167445 -0.094567369 -0.060778042 -330.02216 0 233400 -330.02216 -330.02216 -9.8802722e-05 0.00074010968 0.00013976662 -0.0011762845 -330.02216 0 233500 -330.02216 -330.02216 0.00023794139 0.00020572682 0.00053585199 -2.775464e-05 -330.02216 0 233600 -330.02216 -330.02216 1.6399884e-06 -2.8598605e-05 1.7664295e-05 1.5854275e-05 -330.02216 0 233699 -330.02216 -330.02216 1.0835676e-09 -2.1855565e-09 3.4536843e-09 1.9825751e-09 -330.02216 0 Loop time of 0.69538 on 1 procs for 782 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 = -330.011166068 -330.022155069 -330.022155069 Force two-norm initial, final = 1.71657 8.39205e-12 Force max component initial, final = 1.65425 4.28352e-12 Final line search alpha, max atom move = 1 4.28352e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55592 | 0.55592 | 0.55592 | 0.0 | 79.94 Neigh | 0.034917 | 0.034917 | 0.034917 | 0.0 | 5.02 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 3.12 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.12 Other | | 0.0819 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 233699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233699 -329.92986 -329.92986 433.69012 -13.505239 51.97481 1262.6008 -329.92986 0 233700 -329.93051 -329.93051 -426.40834 -604.31207 -558.85206 -116.06088 -329.93051 0 233800 -329.93942 -329.93942 -30.306576 -31.206936 -30.237253 -29.47554 -329.93942 0 233900 -329.93943 -329.93943 0.54223684 0.50936736 0.53869614 0.57864703 -329.93943 0 234000 -329.93943 -329.93943 -0.45270918 -0.56097492 -0.60724743 -0.18990519 -329.93943 0 234100 -329.93943 -329.93943 0.12299502 0.17560688 0.012560269 0.18081793 -329.93943 0 234200 -329.93943 -329.93943 0.006826783 0.0075240123 -0.010165337 0.023121674 -329.93943 0 234300 -329.93943 -329.93943 -0.00022717089 0.01315961 -0.0070870301 -0.0067540929 -329.93943 0 234400 -329.93943 -329.93943 7.0454979e-06 0.00082443995 -0.0006676348 -0.00013566865 -329.93943 0 234434 -329.93943 -329.93943 -6.6263736e-06 -6.6492031e-06 -6.7552956e-06 -6.4746219e-06 -329.93943 0 Loop time of 0.796274 on 1 procs for 735 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.929863678 -329.939434087 -329.939434087 Force two-norm initial, final = 1.62365 1.57472e-08 Force max component initial, final = 1.56602 8.38124e-09 Final line search alpha, max atom move = 1 8.38124e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64913 | 0.64913 | 0.64913 | 0.0 | 81.52 Neigh | 0.069428 | 0.069428 | 0.069428 | 0.0 | 8.72 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 2.44 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.0574 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 234434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234434 -329.85749 -329.85749 391.66231 -27.872546 52.946998 1149.9125 -329.85749 0 234500 -329.86517 -329.86517 -44.904721 -25.015826 -19.728442 -89.969896 -329.86517 0 234600 -329.86524 -329.86524 1.8402542 1.84509 -1.5704494 5.2461221 -329.86524 0 234700 -329.86525 -329.86525 -1.0415208 -1.0144271 -0.50919554 -1.6009396 -329.86525 0 234800 -329.86525 -329.86525 0.24512531 0.64269859 -0.0100644 0.10274175 -329.86525 0 234867 -329.86525 -329.86525 -0.011228479 -0.013773647 -0.0012621145 -0.018649674 -329.86525 0 Loop time of 0.519253 on 1 procs for 433 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857487467 -329.865247273 -329.865247273 Force two-norm initial, final = 1.47836 5.24432e-05 Force max component initial, final = 1.42675 2.31363e-05 Final line search alpha, max atom move = 1 2.31363e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42753 | 0.42753 | 0.42753 | 0.0 | 82.34 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 6.56 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 2.32 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.04508 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 234867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234867 -329.79522 -329.79522 333.40666 -45.938442 42.946724 1003.2117 -329.79522 0 234900 -329.80082 -329.80082 50.47506 105.78615 39.554624 6.084403 -329.80082 0 235000 -329.80102 -329.80102 -0.573365 -0.9031409 -3.4931687 2.6762146 -329.80102 0 235100 -329.80103 -329.80103 -0.68206984 -0.40633899 -1.0987889 -0.54108162 -329.80103 0 235200 -329.80103 -329.80103 -0.050615436 -0.060098854 -0.13652553 0.044778073 -329.80103 0 235300 -329.80103 -329.80103 -0.069064009 -0.08927815 0.061450731 -0.17936461 -329.80103 0 235400 -329.80103 -329.80103 -0.018177537 -0.027401092 -0.012592844 -0.014538675 -329.80103 0 235500 -329.80103 -329.80103 -0.0055052295 -0.0080352491 -0.002926155 -0.0055542844 -329.80103 0 235600 -329.80103 -329.80103 -2.8527752e-07 -4.1946078e-06 -2.274723e-06 5.6134983e-06 -329.80103 0 235689 -329.80103 -329.80103 1.6577493e-09 9.023454e-09 4.9135864e-09 -8.9637926e-09 -329.80103 0 Loop time of 1.25377 on 1 procs for 822 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.795219027 -329.801027175 -329.801027175 Force two-norm initial, final = 1.28987 2.81579e-11 Force max component initial, final = 1.24513 1.12042e-11 Final line search alpha, max atom move = 1 1.12042e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 80.94 Neigh | 0.07009 | 0.07009 | 0.07009 | 0.0 | 5.59 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 1.76 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.07 Other | | 0.1459 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 235689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235689 -329.74297 -329.74297 267.41935 -62.30517 27.371817 837.19141 -329.74297 0 235700 -329.7465 -329.7465 49.353008 51.557623 78.56626 17.935141 -329.7465 0 235800 -329.74698 -329.74698 3.2856654 8.3832729 -1.0265036 2.500227 -329.74698 0 235900 -329.74698 -329.74698 4.2280258 4.2057753 2.4027009 6.0756011 -329.74698 0 236000 -329.74698 -329.74698 0.16637964 0.39292872 -0.023589211 0.12979942 -329.74698 0 236100 -329.74698 -329.74698 -0.16126541 -0.11433166 -0.20648667 -0.1629779 -329.74698 0 236200 -329.74698 -329.74698 -0.00033435593 -0.0032350998 0.0009720174 0.0012600146 -329.74698 0 236300 -329.74698 -329.74698 4.1400529e-05 2.7656734e-05 3.712073e-05 5.9424122e-05 -329.74698 0 236400 -329.74698 -329.74698 3.5707159e-09 3.2355548e-08 -9.0402826e-09 -1.2603118e-08 -329.74698 0 236475 -329.74698 -329.74698 4.0294808e-08 3.4674631e-08 3.1076077e-08 5.5133717e-08 -329.74698 0 Loop time of 0.813827 on 1 procs for 786 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.742973864 -329.746979659 -329.746979659 Force two-norm initial, final = 1.07745 9.07662e-11 Force max component initial, final = 1.03937 6.8441e-11 Final line search alpha, max atom move = 1 6.8441e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66622 | 0.66622 | 0.66622 | 0.0 | 81.86 Neigh | 0.02599 | 0.02599 | 0.02599 | 0.0 | 3.19 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 4.29 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.11 Other | | 0.08559 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 236475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236475 -329.70044 -329.70044 205.6799 -62.838682 13.598712 666.27968 -329.70044 0 236500 -329.70282 -329.70282 -12.984164 -46.343237 43.232524 -35.841779 -329.70282 0 236600 -329.70296 -329.70296 2.0937272 7.7286706 -1.050292 -0.39719694 -329.70296 0 236700 -329.70297 -329.70297 1.0328079 0.44654505 1.5042754 1.1476032 -329.70297 0 236800 -329.70297 -329.70297 1.2163011 0.66247218 1.385894 1.6005373 -329.70297 0 236900 -329.70297 -329.70297 0.027547506 0.13414557 -0.016043436 -0.035459614 -329.70297 0 237000 -329.70297 -329.70297 -0.043746304 -0.023063923 -0.088220359 -0.019954631 -329.70297 0 237100 -329.70297 -329.70297 0.025680586 0.011702397 0.036501987 0.028837373 -329.70297 0 237116 -329.70297 -329.70297 0.011289875 0.0050260183 -0.015270611 0.044114219 -329.70297 0 Loop time of 0.822045 on 1 procs for 641 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.700436499 -329.70296835 -329.70296835 Force two-norm initial, final = 0.858506 6.37907e-05 Force max component initial, final = 0.82737 5.47751e-05 Final line search alpha, max atom move = 1 5.47751e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68325 | 0.68325 | 0.68325 | 0.0 | 83.12 Neigh | 0.039748 | 0.039748 | 0.039748 | 0.0 | 4.84 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 4.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.06381 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 237116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237116 -329.66767 -329.66767 154.09062 -40.961788 4.5916505 498.64201 -329.66767 0 237200 -329.66909 -329.66909 2.0832283 1.3255827 1.2520541 3.6720481 -329.66909 0 237300 -329.6691 -329.6691 0.31262226 0.28862501 0.50239821 0.14684356 -329.6691 0 237400 -329.6691 -329.6691 0.40763364 -0.0059278922 0.76931998 0.45950881 -329.6691 0 237500 -329.6691 -329.6691 -0.38236383 -0.20267762 -0.68355364 -0.26086023 -329.6691 0 237600 -329.6691 -329.6691 -0.049005264 -0.077305687 -0.06949057 -0.0002195348 -329.6691 0 237700 -329.6691 -329.6691 -0.022586187 0.0034240704 -0.055346819 -0.015835813 -329.6691 0 237800 -329.6691 -329.6691 -0.0079523106 -0.01885087 -0.015482831 0.010476769 -329.6691 0 237900 -329.6691 -329.6691 0.0011500556 0.0013160147 0.0010315998 0.0011025521 -329.6691 0 238000 -329.6691 -329.6691 1.9252711e-08 -3.0768875e-07 6.1459677e-07 -2.4914988e-07 -329.6691 0 238076 -329.6691 -329.6691 7.6988347e-09 7.741153e-09 2.5584259e-08 -1.0228908e-08 -329.6691 0 Loop time of 1.47835 on 1 procs for 960 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.667673638 -329.669101199 -329.669101199 Force two-norm initial, final = 0.64186 3.91189e-11 Force max component initial, final = 0.619311 3.17798e-11 Final line search alpha, max atom move = 1 3.17798e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2249 | 1.2249 | 1.2249 | 0.0 | 82.86 Neigh | 0.037758 | 0.037758 | 0.037758 | 0.0 | 2.55 Comm | 0.039962 | 0.039962 | 0.039962 | 0.0 | 2.70 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.07 Other | | 0.1746 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 238076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238076 -329.64525 -329.64525 109.19054 -6.9544278 0.068690348 334.45736 -329.64525 0 238100 -329.64587 -329.64587 -10.188263 -29.826654 -2.7453534 2.0072183 -329.64587 0 238200 -329.6459 -329.6459 -7.7336751 -11.092277 -7.3098151 -4.7989337 -329.6459 0 238300 -329.64591 -329.64591 -0.36256692 -0.2929213 0.28973391 -1.0845134 -329.64591 0 238400 -329.64591 -329.64591 -0.010688458 0.0021822502 0.00095665057 -0.035204276 -329.64591 0 238500 -329.64591 -329.64591 0.025904611 0.015546547 0.024867416 0.037299871 -329.64591 0 238566 -329.64591 -329.64591 0.00027137377 0.00278726 -0.0010001229 -0.00097301569 -329.64591 0 Loop time of 0.508747 on 1 procs for 490 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 = -329.645249261 -329.645905444 -329.645905444 Force two-norm initial, final = 0.429466 4.09959e-06 Force max component initial, final = 0.41545 3.46261e-06 Final line search alpha, max atom move = 1 3.46261e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 82.81 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 3.96 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 4.63 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.11 Other | | 0.04307 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 238566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238566 -329.63391 -329.63391 59.316694 11.524033 -1.3851985 167.81125 -329.63391 0 238600 -329.63408 -329.63408 0.027361597 -4.6518978 6.8235846 -2.089602 -329.63408 0 238700 -329.63408 -329.63408 1.5956099 1.6386786 2.2967875 0.85136354 -329.63408 0 238800 -329.63408 -329.63408 0.17542545 -0.0055472141 0.36726124 0.16456232 -329.63408 0 238900 -329.63408 -329.63408 0.079502497 -0.034577965 0.19084037 0.082245086 -329.63408 0 239000 -329.63408 -329.63408 0.00016388648 -0.0012664349 -0.0012884143 0.0030465087 -329.63408 0 239048 -329.63408 -329.63408 -0.00042536787 -0.00062650379 -0.00049835646 -0.00015124337 -329.63408 0 Loop time of 0.494089 on 1 procs for 482 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 = -329.633905514 -329.63408433 -329.63408433 Force two-norm initial, final = 0.216438 2.20599e-06 Force max component initial, final = 0.208469 7.78329e-07 Final line search alpha, max atom move = 1 7.78329e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38528 | 0.38528 | 0.38528 | 0.0 | 77.98 Neigh | 0.025368 | 0.025368 | 0.025368 | 0.0 | 5.13 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 5.20 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.11 Other | | 0.05713 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 239048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239048 -329.63406 -329.63406 -1.1376937 0.77962551 -1.0226416 -3.1700651 -329.63406 0 239100 -329.63407 -329.63407 -0.43075725 0.26581492 -1.39051 -0.16757667 -329.63407 0 239200 -329.63407 -329.63407 -0.22126742 -0.16364656 -0.16529273 -0.33486297 -329.63407 0 239300 -329.63407 -329.63407 -0.0041437267 0.0021182701 0.009399235 -0.023948685 -329.63407 0 239346 -329.63407 -329.63407 -0.00054341632 0.022484461 -0.014549514 -0.0095651958 -329.63407 0 Loop time of 0.327534 on 1 procs for 298 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.634055181 -329.6340686 -329.6340686 Force two-norm initial, final = 0.0159194 3.63428e-05 Force max component initial, final = 0.00558441 2.79335e-05 Final line search alpha, max atom move = 1 2.79335e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27086 | 0.27086 | 0.27086 | 0.0 | 82.70 Neigh | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.20 Comm | 0.0074666 | 0.0074666 | 0.0074666 | 0.0 | 2.28 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.10 Other | | 0.04816 | | | 14.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 239346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239346 -329.64567 -329.64567 -59.725225 -10.531642 -0.27832942 -168.36571 -329.64567 0 239400 -329.64585 -329.64585 -2.4939493 -3.1394128 1.2985656 -5.6410008 -329.64585 0 239500 -329.64585 -329.64585 -0.58283178 0.17146055 -0.5663959 -1.35356 -329.64585 0 239600 -329.64585 -329.64585 -0.13632811 0.53037036 -0.41688349 -0.5224712 -329.64585 0 239700 -329.64585 -329.64585 -0.030647987 -0.02747309 -0.024293551 -0.04017732 -329.64585 0 239800 -329.64585 -329.64585 -3.9270389e-06 -0.0023552969 1.7946169e-05 0.0023255696 -329.64585 0 239900 -329.64585 -329.64585 0.0063671618 0.0098179908 0.0042370462 0.0050464485 -329.64585 0 239996 -329.64585 -329.64585 8.1704815e-05 9.1034004e-05 7.9420818e-05 7.4659622e-05 -329.64585 0 Loop time of 0.545289 on 1 procs for 650 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 = -329.64567235 -329.645853908 -329.645853908 Force two-norm initial, final = 0.21682 1.90053e-07 Force max component initial, final = 0.209169 1.1309e-07 Final line search alpha, max atom move = 1 1.1309e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46138 | 0.46138 | 0.46138 | 0.0 | 84.61 Neigh | 0.0097249 | 0.0097249 | 0.0097249 | 0.0 | 1.78 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 3.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.05646 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 239996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239996 -329.66836 -329.66836 -104.53658 6.2208162 -0.65407299 -319.17649 -329.66836 0 240000 -329.66858 -329.66858 -290.7592 -412.91598 -383.05295 -76.308663 -329.66858 0 240100 -329.669 -329.669 4.3654082 4.5658793 0.29938178 8.2309637 -329.669 0 240200 -329.669 -329.669 -0.56647711 -0.87707706 0.26605422 -1.0884085 -329.669 0 240300 -329.669 -329.669 -0.11813428 -0.40231072 -0.035050217 0.082958109 -329.669 0 240400 -329.669 -329.669 0.12811091 0.30432745 0.058835164 0.021170128 -329.669 0 240500 -329.669 -329.669 -0.019884862 -0.02587228 -0.013800924 -0.019981383 -329.669 0 240600 -329.669 -329.669 -1.3885764e-05 -0.00044602471 -2.2483893e-05 0.00042685131 -329.669 0 240700 -329.669 -329.669 1.5677881e-08 3.5471666e-07 -4.3330041e-07 1.2561739e-07 -329.669 0 240761 -329.669 -329.669 1.2613754e-09 -5.8983368e-09 -6.4318217e-09 1.6114285e-08 -329.669 0 Loop time of 0.681662 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.668364759 -329.669001829 -329.669001829 Force two-norm initial, final = 0.409846 4.36895e-11 Force max component initial, final = 0.396506 2.0019e-11 Final line search alpha, max atom move = 1 2.0019e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56071 | 0.56071 | 0.56071 | 0.0 | 82.26 Neigh | 0.02782 | 0.02782 | 0.02782 | 0.0 | 4.08 Comm | 0.022024 | 0.022024 | 0.022024 | 0.0 | 3.23 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.13 Other | | 0.07004 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 240761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240761 -329.70148 -329.70148 -142.14714 37.861498 -3.6920012 -460.61091 -329.70148 0 240800 -329.70279 -329.70279 8.2435895 12.965583 9.4214119 2.3437731 -329.70279 0 240900 -329.70283 -329.70283 -1.6289356 -3.7308012 0.49357171 -1.6495773 -329.70283 0 241000 -329.70283 -329.70283 -0.0042127772 0.30436985 -0.10917864 -0.20782954 -329.70283 0 241100 -329.70283 -329.70283 -0.00013356417 0.010071406 -0.022260147 0.011788048 -329.70283 0 241200 -329.70283 -329.70283 -0.00089431535 -0.0008563774 -0.00091141422 -0.00091515441 -329.70283 0 241300 -329.70283 -329.70283 -1.0598923e-05 -2.1523029e-05 -1.7725832e-05 7.4520933e-06 -329.70283 0 241366 -329.70283 -329.70283 3.1885066e-08 -6.2507455e-09 3.9951245e-08 6.1954697e-08 -329.70283 0 Loop time of 0.587892 on 1 procs for 605 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 = -329.701481115 -329.702830325 -329.702830325 Force two-norm initial, final = 0.593096 3.55564e-10 Force max component initial, final = 0.572152 8.2474e-11 Final line search alpha, max atom move = 1 8.2474e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48642 | 0.48642 | 0.48642 | 0.0 | 82.74 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 4.02 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 3.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.05858 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 241366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241366 -329.74456 -329.74456 -185.60519 56.425825 -10.926753 -602.31464 -329.74456 0 241400 -329.7468 -329.7468 10.804323 -2.0429669 15.682764 18.773172 -329.7468 0 241500 -329.74692 -329.74692 2.3475198 1.9659761 5.1727111 -0.096127882 -329.74692 0 241600 -329.74692 -329.74692 0.30363216 0.12361824 0.58195557 0.20532267 -329.74692 0 241700 -329.74692 -329.74692 0.65311325 1.1803722 -0.4360994 1.215067 -329.74692 0 241800 -329.74692 -329.74692 -0.0055166973 -0.095489753 0.063456994 0.015482667 -329.74692 0 241900 -329.74692 -329.74692 -0.0008120141 -0.00016182353 -0.0013013413 -0.00097287748 -329.74692 0 242000 -329.74692 -329.74692 3.7922452e-07 -2.784825e-06 5.2509913e-06 -1.3284928e-06 -329.74692 0 242100 -329.74692 -329.74692 3.132897e-09 -1.994886e-08 3.2830338e-08 -3.4827877e-09 -329.74692 0 242139 -329.74692 -329.74692 -1.2268449e-08 -1.8672396e-08 -8.1977455e-08 6.3844504e-08 -329.74692 0 Loop time of 0.701568 on 1 procs for 773 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 = -329.744563647 -329.746921492 -329.746921492 Force two-norm initial, final = 0.776144 1.38207e-10 Force max component initial, final = 0.748072 1.01799e-10 Final line search alpha, max atom move = 1 1.01799e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57982 | 0.57982 | 0.57982 | 0.0 | 82.65 Neigh | 0.030537 | 0.030537 | 0.030537 | 0.0 | 4.35 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 3.10 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.13 Other | | 0.06838 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 242139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242139 -329.79771 -329.79771 -239.51899 51.619787 -22.901316 -747.27544 -329.79771 0 242200 -329.80134 -329.80134 -5.9693562 -7.2795048 -4.9190957 -5.7094682 -329.80134 0 242300 -329.80143 -329.80143 -0.76430164 -0.64618722 -0.99412108 -0.65259664 -329.80143 0 242400 -329.80143 -329.80143 1.0178412 0.29372602 0.98191631 1.7778812 -329.80143 0 242500 -329.80143 -329.80143 0.21759243 -1.1235969 -0.30078862 2.0771628 -329.80143 0 242600 -329.80143 -329.80143 -0.0083530886 -0.0048170885 -0.010141997 -0.01010018 -329.80143 0 242700 -329.80143 -329.80143 0.00022826357 0.00030693935 0.0003815951 -3.7437525e-06 -329.80143 0 242704 -329.80143 -329.80143 -0.00026369749 -0.00051777349 7.5236979e-05 -0.00034855595 -329.80143 0 Loop time of 0.570515 on 1 procs for 565 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 = -329.797714335 -329.801427059 -329.801427059 Force two-norm initial, final = 0.961045 9.01138e-07 Force max component initial, final = 0.92795 6.42735e-07 Final line search alpha, max atom move = 1 6.42735e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 83.39 Neigh | 0.026868 | 0.026868 | 0.026868 | 0.0 | 4.71 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 2.89 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.11 Other | | 0.05068 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 242704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242704 -329.86152 -329.86152 -298.18865 31.178684 -37.181553 -888.56308 -329.86152 0 242800 -329.86687 -329.86687 -2.6919328 -2.0789209 -1.4557792 -4.5410983 -329.86687 0 242900 -329.8669 -329.8669 0.27542115 0.56136305 -0.25448804 0.51938842 -329.8669 0 243000 -329.8669 -329.8669 -0.0034192609 0.15333576 -0.050519131 -0.11307441 -329.8669 0 243100 -329.8669 -329.8669 -1.716197e-05 0.00015526012 0.00018310459 -0.00038985062 -329.8669 0 243200 -329.8669 -329.8669 -1.4459537e-06 -1.4000325e-06 -1.4369656e-06 -1.500863e-06 -329.8669 0 243300 -329.8669 -329.8669 9.4787866e-10 1.2412116e-08 6.7755757e-09 -1.6344055e-08 -329.8669 0 243365 -329.8669 -329.8669 -6.2396283e-10 2.7209984e-09 -2.6603903e-09 -1.9324966e-09 -329.8669 0 Loop time of 0.735846 on 1 procs for 661 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.861517194 -329.866897774 -329.866897774 Force two-norm initial, final = 1.141 7.14928e-12 Force max component initial, final = 1.10314 3.37667e-12 Final line search alpha, max atom move = 1 3.37667e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60937 | 0.60937 | 0.60937 | 0.0 | 82.81 Neigh | 0.044765 | 0.044765 | 0.044765 | 0.0 | 6.08 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 2.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.06036 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 243365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243365 -329.93637 -329.93637 -347.78202 11.784126 -47.196031 -1007.9341 -329.93637 0 243400 -329.94314 -329.94314 -70.015651 -118.72171 -88.570539 -2.7547047 -329.94314 0 243500 -329.94351 -329.94351 2.5534496 5.0776355 -3.3468344 5.9295477 -329.94351 0 243600 -329.94351 -329.94351 0.011989204 0.057583911 0.010699321 -0.032315618 -329.94351 0 243700 -329.94351 -329.94351 -0.029146504 0.014287112 -0.065459783 -0.036266839 -329.94351 0 243800 -329.94351 -329.94351 6.8957341e-05 0.0075592416 -0.010189362 0.0028369927 -329.94351 0 243900 -329.94351 -329.94351 7.6680428e-06 1.8952805e-05 6.1229846e-06 -2.071661e-06 -329.94351 0 244000 -329.94351 -329.94351 3.1957613e-08 -5.5363677e-07 4.2779967e-07 2.2170994e-07 -329.94351 0 244100 -329.94351 -329.94351 -2.8400372e-09 -3.2530275e-09 -6.8277868e-09 1.5607027e-09 -329.94351 0 244137 -329.94351 -329.94351 1.0867184e-09 5.7738798e-09 1.2768887e-09 -3.7906132e-09 -329.94351 0 Loop time of 0.724114 on 1 procs for 772 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936374007 -329.943511896 -329.943511896 Force two-norm initial, final = 1.2942 1.76046e-11 Force max component initial, final = 1.25098 7.16264e-12 Final line search alpha, max atom move = 1 7.16264e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59052 | 0.59052 | 0.59052 | 0.0 | 81.55 Neigh | 0.035869 | 0.035869 | 0.035869 | 0.0 | 4.95 Comm | 0.021837 | 0.021837 | 0.021837 | 0.0 | 3.02 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.12 Other | | 0.0749 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244137 -330.02124 -330.02124 -376.11113 3.2835593 -47.176065 -1084.4409 -330.02124 0 244200 -330.02973 -330.02973 -7.7128303 -1.9105389 -11.983425 -9.2445273 -330.02973 0 244300 -330.02985 -330.02985 0.67661956 -1.6079605 1.6473647 1.9904545 -330.02985 0 244400 -330.02985 -330.02985 -0.11751306 -1.2444249 0.22728897 0.66459671 -330.02985 0 244500 -330.02985 -330.02985 0.043713646 0.059491438 0.0057589572 0.065890542 -330.02985 0 244600 -330.02985 -330.02985 0.00025680075 0.00054113268 -3.5347992e-05 0.00026461756 -330.02985 0 244696 -330.02985 -330.02985 -2.2684803e-07 -2.5164554e-07 -2.1233151e-07 -2.1656703e-07 -330.02985 0 Loop time of 0.805989 on 1 procs for 559 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.0212352 -330.029854655 -330.029854655 Force two-norm initial, final = 1.39354 5.94726e-10 Force max component initial, final = 1.34549 3.12052e-10 Final line search alpha, max atom move = 1 3.12052e-10 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62194 | 0.62194 | 0.62194 | 0.0 | 77.16 Neigh | 0.065676 | 0.065676 | 0.065676 | 0.0 | 8.15 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 4.71 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.07965 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 244696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244696 -330.11279 -330.11279 -385.9761 -7.7408887 -38.997825 -1111.1896 -330.11279 0 244700 -330.11591 -330.11591 -1037.1109 -1610.5439 -1359.1908 -141.598 -330.11591 0 244800 -330.12235 -330.12235 28.221427 20.545322 49.577321 14.541638 -330.12235 0 244900 -330.12237 -330.12237 -1.2280639 -1.5318147 -1.5078091 -0.64456781 -330.12237 0 245000 -330.12237 -330.12237 -0.81100302 -0.64620251 -0.48485631 -1.3019502 -330.12237 0 245100 -330.12237 -330.12237 -1.0055875 0.14456027 -0.98730793 -2.1740148 -330.12237 0 245200 -330.12237 -330.12237 0.0044152933 0.0046008748 0.0061575112 0.0024874937 -330.12237 0 245300 -330.12237 -330.12237 4.4098472e-05 -0.00021170552 0.00036414866 -2.0147718e-05 -330.12237 0 245336 -330.12237 -330.12237 3.1590309e-07 -1.9921731e-06 4.0869942e-06 -1.1471119e-06 -330.12237 0 Loop time of 0.971699 on 1 procs for 640 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.112791464 -330.122373166 -330.122373166 Force two-norm initial, final = 1.42983 1.22744e-08 Force max component initial, final = 1.3782 5.06746e-09 Final line search alpha, max atom move = 1 5.06746e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79291 | 0.79291 | 0.79291 | 0.0 | 81.60 Neigh | 0.059859 | 0.059859 | 0.059859 | 0.0 | 6.16 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 1.77 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.07 Other | | 0.101 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 86 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 : 245336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245336 -330.20598 -330.20598 -385.05476 -37.980805 -26.67143 -1090.5121 -330.20598 0 245400 -330.21572 -330.21572 15.683104 31.710645 0.39001645 14.94865 -330.21572 0 245500 -330.21587 -330.21587 0.74172613 0.65269313 0.065214315 1.5072709 -330.21587 0 245600 -330.21587 -330.21587 0.84964695 1.1931415 0.780742 0.57505736 -330.21587 0 245700 -330.21587 -330.21587 0.90414764 0.39067167 1.1822997 1.1394715 -330.21587 0 245800 -330.21587 -330.21587 0.83929243 1.5079905 0.062790798 0.947096 -330.21587 0 245900 -330.21587 -330.21587 0.22944682 0.033283033 0.447345 0.20771244 -330.21587 0 246000 -330.21587 -330.21587 0.077675622 0.15246489 0.034776056 0.04578592 -330.21587 0 246100 -330.21587 -330.21587 0.00026850652 -0.00131641 0.0021425437 -2.0614166e-05 -330.21587 0 246200 -330.21587 -330.21587 9.1112298e-06 2.7955231e-06 -8.6071382e-06 3.3145305e-05 -330.21587 0 246300 -330.21587 -330.21587 -1.2241391e-07 -4.6131158e-07 3.20481e-07 -2.2641116e-07 -330.21587 0 246361 -330.21587 -330.21587 3.5948582e-08 5.114886e-08 2.8088918e-08 2.8607967e-08 -330.21587 0 Loop time of 1.51486 on 1 procs for 1025 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.205977318 -330.215867889 -330.215867889 Force two-norm initial, final = 1.40612 8.0984e-11 Force max component initial, final = 1.3521 6.33823e-11 Final line search alpha, max atom move = 1 6.33823e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 82.26 Neigh | 0.078701 | 0.078701 | 0.078701 | 0.0 | 5.20 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 2.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.07 Other | | 0.1472 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246361 -330.29459 -330.29459 -367.86899 -82.404365 -7.2605382 -1013.9421 -330.29459 0 246400 -330.30367 -330.30367 -68.898786 -44.71882 -96.197502 -65.780037 -330.30367 0 246500 -330.30385 -330.30385 -4.2838434 -4.6756997 -3.0697345 -5.1060959 -330.30385 0 246600 -330.30386 -330.30386 0.43683449 -0.20370867 -0.10705606 1.6212682 -330.30386 0 246700 -330.30386 -330.30386 0.17494259 -0.29271124 0.41539333 0.40214567 -330.30386 0 246800 -330.30386 -330.30386 -0.0079362055 -0.0089346446 -0.049413905 0.034539933 -330.30386 0 246838 -330.30386 -330.30386 -0.0019774101 -0.020776179 0.066893697 -0.052049748 -330.30386 0 Loop time of 0.370547 on 1 procs for 477 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 = -330.294589705 -330.303856557 -330.303856557 Force two-norm initial, final = 1.31244 0.000108713 Force max component initial, final = 1.25675 8.28835e-05 Final line search alpha, max atom move = 1 8.28835e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29753 | 0.29753 | 0.29753 | 0.0 | 80.30 Neigh | 0.025313 | 0.025313 | 0.025313 | 0.0 | 6.83 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 3.30 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.13 Other | | 0.0349 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 246838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246838 -330.37118 -330.37118 -317.86754 -122.31212 25.293147 -856.58367 -330.37118 0 246900 -330.37841 -330.37841 -45.6798 -28.996425 -61.268395 -46.774581 -330.37841 0 247000 -330.37851 -330.37851 -0.54432935 -1.175262 -1.7332693 1.2755432 -330.37851 0 247100 -330.37851 -330.37851 0.045822107 0.072422859 0.029259512 0.03578395 -330.37851 0 247200 -330.37852 -330.37852 -0.003526319 0.0025021021 -0.078376127 0.065295067 -330.37852 0 247300 -330.37852 -330.37852 1.8100452e-05 -9.7263057e-05 -0.00010877011 0.00026033452 -330.37852 0 247400 -330.37852 -330.37852 3.3008135e-08 5.808893e-08 -2.6214648e-08 6.7150124e-08 -330.37852 0 247454 -330.37852 -330.37852 1.0625542e-08 1.0421956e-08 1.2338334e-08 9.1163363e-09 -330.37852 0 Loop time of 0.753778 on 1 procs for 616 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 = -330.371180016 -330.378515216 -330.378515216 Force two-norm initial, final = 1.11779 3.38351e-11 Force max component initial, final = 1.06138 1.52825e-11 Final line search alpha, max atom move = 1 1.52825e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60187 | 0.60187 | 0.60187 | 0.0 | 79.85 Neigh | 0.053954 | 0.053954 | 0.053954 | 0.0 | 7.16 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 4.21 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06547 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247454 -330.42766 -330.42766 -219.78814 -140.223 69.007228 -588.14865 -330.42766 0 247500 -330.4314 -330.4314 27.333493 41.219902 67.411058 -26.63048 -330.4314 0 247600 -330.43168 -330.43168 -5.8460914 3.7826898 -6.6427377 -14.678226 -330.43168 0 247700 -330.4317 -330.4317 -0.084473578 0.3854416 -0.9547157 0.31585336 -330.4317 0 247800 -330.4317 -330.4317 -0.092159194 -0.13053683 -0.11130234 -0.034638415 -330.4317 0 247900 -330.4317 -330.4317 0.074335296 0.061915498 0.065225447 0.095864942 -330.4317 0 248000 -330.4317 -330.4317 1.1038936e-06 -2.6359707e-06 -2.3433025e-06 8.2909541e-06 -330.4317 0 248042 -330.4317 -330.4317 6.613184e-05 8.7235278e-05 8.9518499e-05 2.1641743e-05 -330.4317 0 Loop time of 0.864407 on 1 procs for 588 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 = -330.427656353 -330.431701765 -330.431701765 Force two-norm initial, final = 0.785972 1.58474e-07 Force max component initial, final = 0.728563 1.10848e-07 Final line search alpha, max atom move = 1 1.10848e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71211 | 0.71211 | 0.71211 | 0.0 | 82.38 Neigh | 0.0562 | 0.0562 | 0.0562 | 0.0 | 6.50 Comm | 0.049377 | 0.049377 | 0.049377 | 0.0 | 5.71 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.04601 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 137 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 : 248042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248042 -330.458 -330.458 -83.592179 -131.68754 115.63616 -234.72516 -330.458 0 248100 -330.4588 -330.4588 -2.4386264 -4.1332928 -2.8446252 -0.33796113 -330.4588 0 248200 -330.45884 -330.45884 -0.49884326 0.035872064 -1.4805887 -0.051813164 -330.45884 0 248300 -330.45884 -330.45884 -0.47112674 0.71049403 -0.97165176 -1.1522225 -330.45884 0 248400 -330.45884 -330.45884 0.34537473 1.6083245 0.043814879 -0.61601515 -330.45884 0 248500 -330.45884 -330.45884 0.016034795 -0.047875465 0.21462364 -0.11864379 -330.45884 0 248600 -330.45884 -330.45884 0.00024446334 0.00097725783 0.00061320078 -0.00085706859 -330.45884 0 248700 -330.45884 -330.45884 0.00010345434 0.00055406994 1.0204219e-05 -0.00025391114 -330.45884 0 248800 -330.45884 -330.45884 -1.8641158e-08 -2.0566532e-07 2.5951816e-07 -1.0977631e-07 -330.45884 0 248822 -330.45884 -330.45884 1.6840653e-10 1.669567e-10 3.4903232e-09 -3.1520602e-09 -330.45884 0 Loop time of 0.880816 on 1 procs for 780 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457996707 -330.458838323 -330.458838323 Force two-norm initial, final = 0.375754 1.36306e-11 Force max component initial, final = 0.290702 4.32148e-12 Final line search alpha, max atom move = 1 4.32148e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 83.40 Neigh | 0.038892 | 0.038892 | 0.038892 | 0.0 | 4.42 Comm | 0.021134 | 0.021134 | 0.021134 | 0.0 | 2.40 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.08512 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 248822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248822 -330.4606 -330.4606 59.479209 -128.28593 174.38411 132.33944 -330.4606 0 248900 -330.46087 -330.46087 -1.9303946 -0.48879426 -2.0708403 -3.2315492 -330.46087 0 249000 -330.46087 -330.46087 -0.18444812 0.74954012 -0.70646904 -0.59641544 -330.46087 0 249100 -330.46087 -330.46087 -1.3990473 -1.4771433 0.21476391 -2.9347625 -330.46087 0 249200 -330.46087 -330.46087 -0.014130483 -0.0080678029 -0.064872285 0.030548639 -330.46087 0 249300 -330.46087 -330.46087 -0.022057258 -0.037904706 -0.069045803 0.040778734 -330.46087 0 249353 -330.46087 -330.46087 -0.0029622344 -0.0024827084 -0.002015582 -0.0043884126 -330.46087 0 Loop time of 0.819187 on 1 procs for 531 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460595075 -330.460871753 -330.460871753 Force two-norm initial, final = 0.319828 1.11612e-05 Force max component initial, final = 0.215953 5.43435e-06 Final line search alpha, max atom move = 1 5.43435e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68436 | 0.68436 | 0.68436 | 0.0 | 83.54 Neigh | 0.046059 | 0.046059 | 0.046059 | 0.0 | 5.62 Comm | 0.027087 | 0.027087 | 0.027087 | 0.0 | 3.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.061 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 249353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249353 -330.43921 -330.43921 165.72323 -144.69429 220.36803 421.49596 -330.43921 0 249400 -330.44071 -330.44071 -5.7320448 -15.575136 8.2023749 -9.8233733 -330.44071 0 249500 -330.44076 -330.44076 0.061601015 -0.73341645 1.4886904 -0.5704709 -330.44076 0 249600 -330.44076 -330.44076 -0.61147507 -0.83443122 -0.16763682 -0.83235717 -330.44076 0 249700 -330.44076 -330.44076 -0.068129294 -0.024592313 -0.15776244 -0.022033122 -330.44076 0 249800 -330.44076 -330.44076 -0.0020677036 -0.0037868611 0.0017300465 -0.0041462964 -330.44076 0 249900 -330.44076 -330.44076 -0.020561902 -0.025269058 -0.019397188 -0.017019459 -330.44076 0 250000 -330.44076 -330.44076 5.9626437e-05 -1.2227126e-05 6.5710304e-05 0.00012539613 -330.44076 0 250100 -330.44076 -330.44076 -2.9951284e-07 -1.6325716e-05 -1.7352124e-05 3.2779302e-05 -330.44076 0 250200 -330.44076 -330.44076 2.6821053e-09 5.5119974e-09 1.8100346e-08 -1.5566028e-08 -330.44076 0 250244 -330.44076 -330.44076 -2.1421402e-10 4.2199583e-09 -1.3241362e-10 -4.7301867e-09 -330.44076 0 Loop time of 1.1991 on 1 procs for 891 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439205477 -330.44076027 -330.44076027 Force two-norm initial, final = 0.635348 9.47844e-12 Force max component initial, final = 0.521994 5.85737e-12 Final line search alpha, max atom move = 1 5.85737e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93913 | 0.93913 | 0.93913 | 0.0 | 78.32 Neigh | 0.052373 | 0.052373 | 0.052373 | 0.0 | 4.37 Comm | 0.036662 | 0.036662 | 0.036662 | 0.0 | 3.06 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.07 Other | | 0.1699 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 250244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250244 -330.39959 -330.39959 181.48581 44.074526 2.5415185 497.84139 -330.39959 0 250300 -330.40159 -330.40159 -4.8144621 4.395084 -14.582322 -4.2561485 -330.40159 0 250400 -330.40162 -330.40162 1.8212261 1.3334939 0.98147114 3.1487131 -330.40162 0 250500 -330.40162 -330.40162 -0.45565569 -0.21126063 -0.60367112 -0.55203531 -330.40162 0 250600 -330.40162 -330.40162 0.051503996 -0.11108448 0.9797291 -0.71413263 -330.40162 0 250700 -330.40162 -330.40162 -0.0072587754 -0.0073317793 -0.004192082 -0.010252465 -330.40162 0 250800 -330.40162 -330.40162 -9.40987e-05 -0.00075478878 -0.00011430406 0.00058679674 -330.40162 0 250900 -330.40162 -330.40162 -0.00073447549 -0.0015337962 -0.00036816958 -0.00030146069 -330.40162 0 251000 -330.40162 -330.40162 2.3425951e-07 -2.503102e-06 -2.1788139e-06 5.3846944e-06 -330.40162 0 251100 -330.40162 -330.40162 6.0915037e-09 -7.9798178e-11 2.6879959e-08 -8.5256502e-09 -330.40162 0 251123 -330.40162 -330.40162 5.1657952e-09 6.7550246e-09 5.236064e-09 3.5062968e-09 -330.40162 0 Loop time of 0.822729 on 1 procs for 879 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399590618 -330.401624717 -330.401624717 Force two-norm initial, final = 0.646569 1.16444e-11 Force max component initial, final = 0.616614 8.36794e-12 Final line search alpha, max atom move = 1 8.36794e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67481 | 0.67481 | 0.67481 | 0.0 | 82.02 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.79 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 3.97 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.09135 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 251123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251123 -330.35625 -330.35625 237.27931 -150.26043 211.88317 650.2152 -330.35625 0 251200 -330.35948 -330.35948 0.44974955 1.1188927 -5.2591671 5.489523 -330.35948 0 251300 -330.35951 -330.35951 -0.35291246 -1.6189782 0.0074514024 0.55278946 -330.35951 0 251400 -330.35951 -330.35951 -0.55484489 0.4433614 -0.52488323 -1.5830128 -330.35951 0 251500 -330.35951 -330.35951 -0.49651428 -1.0273019 -0.50929691 0.047055936 -330.35951 0 251600 -330.35951 -330.35951 -0.17836096 -0.431807 0.24356513 -0.34684101 -330.35951 0 251700 -330.35951 -330.35951 -0.044769613 0.014965088 -0.0057707016 -0.14350322 -330.35951 0 251800 -330.35951 -330.35951 -0.020753495 -0.0080809348 -0.043159343 -0.011020207 -330.35951 0 251900 -330.35951 -330.35951 -0.00013891253 0.00083231074 -0.0026440537 0.0013950054 -330.35951 0 251990 -330.35951 -330.35951 2.7015511e-06 -6.909518e-08 3.5089015e-06 4.6648471e-06 -330.35951 0 Loop time of 1.00332 on 1 procs for 867 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356252055 -330.359508781 -330.359508781 Force two-norm initial, final = 0.899619 3.67517e-08 Force max component initial, final = 0.805438 9.67809e-09 Final line search alpha, max atom move = 1 9.67809e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84407 | 0.84407 | 0.84407 | 0.0 | 84.13 Neigh | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.56 Comm | 0.032582 | 0.032582 | 0.032582 | 0.0 | 3.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.08 Other | | 0.1 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 251990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251990 -330.30685 -330.30685 240.23708 -156.48897 199.71667 677.48354 -330.30685 0 252000 -330.30975 -330.30975 292.12359 38.429946 379.0178 458.92304 -330.30975 0 252100 -330.31026 -330.31026 1.371048 1.9911475 0.68992735 1.4320692 -330.31026 0 252200 -330.31026 -330.31026 1.1286717 1.3100197 1.5718816 0.50411385 -330.31026 0 252300 -330.31026 -330.31026 0.10489971 0.14867242 0.080132053 0.085894654 -330.31026 0 252400 -330.31026 -330.31026 -0.074035879 -0.11189615 -0.0048454674 -0.10536602 -330.31026 0 252500 -330.31026 -330.31026 -0.18651491 -0.057583966 -0.24782158 -0.25413918 -330.31026 0 252600 -330.31026 -330.31026 -0.039237121 -0.06364426 -0.03413563 -0.019931473 -330.31026 0 252700 -330.31026 -330.31026 0.0035939421 0.025654657 0.016142392 -0.031015223 -330.31026 0 252789 -330.31026 -330.31026 -4.1855474e-07 -1.6993202e-05 1.129585e-05 4.441688e-06 -330.31026 0 Loop time of 0.955295 on 1 procs for 799 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306851714 -330.310264073 -330.310264073 Force two-norm initial, final = 0.929783 3.05128e-08 Force max component initial, final = 0.839347 2.10625e-08 Final line search alpha, max atom move = 1 2.10625e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77334 | 0.77334 | 0.77334 | 0.0 | 80.95 Neigh | 0.065476 | 0.065476 | 0.065476 | 0.0 | 6.85 Comm | 0.023667 | 0.023667 | 0.023667 | 0.0 | 2.48 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.09181 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 252789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252789 -330.25665 -330.25665 227.72824 -142.08308 178.24387 647.02392 -330.25665 0 252800 -330.25934 -330.25934 -135.62459 -248.95303 -80.671087 -77.249663 -330.25934 0 252900 -330.25967 -330.25967 -10.353019 -19.141665 -12.969912 1.0525191 -330.25967 0 253000 -330.25968 -330.25968 0.2168688 0.2915835 0.25512321 0.10389969 -330.25968 0 253100 -330.25968 -330.25968 -0.074700409 -0.14507557 -0.073783619 -0.0052420384 -330.25968 0 253200 -330.25968 -330.25968 0.25583004 0.18384436 0.3021765 0.28146926 -330.25968 0 253300 -330.25968 -330.25968 0.046016165 0.043979222 0.00574561 0.088323664 -330.25968 0 253400 -330.25968 -330.25968 0.0023866664 0.0021713752 0.0012938426 0.0036947816 -330.25968 0 253500 -330.25968 -330.25968 -0.00045280791 -0.00038547043 -0.00065306884 -0.00031988446 -330.25968 0 253600 -330.25968 -330.25968 9.9086587e-07 1.7853614e-06 1.6148393e-06 -4.2760308e-07 -330.25968 0 253678 -330.25968 -330.25968 3.0106054e-08 4.2478384e-08 1.8213609e-08 2.9626169e-08 -330.25968 0 Loop time of 0.766304 on 1 procs for 889 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256646505 -330.259680388 -330.259680388 Force two-norm initial, final = 0.881773 7.27882e-11 Force max component initial, final = 0.801737 5.26561e-11 Final line search alpha, max atom move = 1 5.26561e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62083 | 0.62083 | 0.62083 | 0.0 | 81.02 Neigh | 0.030252 | 0.030252 | 0.030252 | 0.0 | 3.95 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.12 Other | | 0.09107 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 253678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253678 -330.21003 -330.21003 207.3231 -106.32935 152.10124 576.19741 -330.21003 0 253700 -330.21224 -330.21224 -105.22277 -151.61086 -44.548802 -119.50865 -330.21224 0 253800 -330.21239 -330.21239 -0.74963791 1.6673516 -12.810121 8.8938558 -330.21239 0 253900 -330.21239 -330.21239 -0.11616075 -0.33212015 0.67571591 -0.692078 -330.21239 0 254000 -330.21239 -330.21239 0.72900419 0.54974233 0.89206654 0.74520369 -330.21239 0 254100 -330.21239 -330.21239 0.0010058872 -0.059063623 0.11298687 -0.050905581 -330.21239 0 254200 -330.21239 -330.21239 -0.0012051497 -0.0011966751 -0.0015789271 -0.00083984689 -330.21239 0 254300 -330.21239 -330.21239 -3.4711646e-07 2.7811779e-06 1.3213774e-07 -3.9546651e-06 -330.21239 0 254361 -330.21239 -330.21239 3.5601914e-07 3.9816338e-07 3.1737735e-07 3.5251671e-07 -330.21239 0 Loop time of 0.746756 on 1 procs for 683 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 = -330.210026015 -330.212394368 -330.212394368 Force two-norm initial, final = 0.778376 7.89033e-10 Force max component initial, final = 0.714085 4.93602e-10 Final line search alpha, max atom move = 1 4.93602e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57036 | 0.57036 | 0.57036 | 0.0 | 76.38 Neigh | 0.031179 | 0.031179 | 0.031179 | 0.0 | 4.18 Comm | 0.033932 | 0.033932 | 0.033932 | 0.0 | 4.54 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.1104 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 79 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 : 254361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254361 -330.17035 -330.17035 179.79334 -59.365571 122.28096 476.46463 -330.17035 0 254400 -330.1719 -330.1719 10.273982 49.780677 -2.8609939 -16.097738 -330.1719 0 254500 -330.17196 -330.17196 -2.3679462 -3.5122843 -0.49648434 -3.0950699 -330.17196 0 254600 -330.17196 -330.17196 -0.027632947 -0.26128541 -0.046954135 0.22534071 -330.17196 0 254700 -330.17196 -330.17196 -0.02488139 0.099957348 -0.061687268 -0.11291425 -330.17196 0 254800 -330.17196 -330.17196 0.0011039686 0.0015276262 0.00040975825 0.0013745213 -330.17196 0 254900 -330.17196 -330.17196 2.3364002e-06 -1.1285969e-05 1.406034e-06 1.6889136e-05 -330.17196 0 254942 -330.17196 -330.17196 2.9353047e-08 -2.09683e-07 9.2907982e-08 2.0483416e-07 -330.17196 0 Loop time of 0.523759 on 1 procs for 581 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 = -330.170345582 -330.17195576 -330.17195576 Force two-norm initial, final = 0.637479 3.88711e-10 Force max component initial, final = 0.590572 2.5996e-10 Final line search alpha, max atom move = 1 2.5996e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43475 | 0.43475 | 0.43475 | 0.0 | 83.00 Neigh | 0.028224 | 0.028224 | 0.028224 | 0.0 | 5.39 Comm | 0.015281 | 0.015281 | 0.015281 | 0.0 | 2.92 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.04485 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 254942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254942 -330.13988 -330.13988 141.88794 -18.134781 88.335746 355.46285 -330.13988 0 255000 -330.14077 -330.14077 0.97599028 0.40381401 0.46765139 2.0565054 -330.14077 0 255100 -330.14078 -330.14078 -0.50635761 -0.67712849 -0.66939337 -0.17255098 -330.14078 0 255200 -330.14078 -330.14078 -0.41290976 0.43824526 -1.0348723 -0.64210223 -330.14078 0 255300 -330.14078 -330.14078 -0.0098116234 -0.024916665 -0.00035876139 -0.0041594432 -330.14078 0 255400 -330.14078 -330.14078 -9.5173545e-05 8.366851e-05 -8.0556266e-05 -0.00028863288 -330.14078 0 255500 -330.14078 -330.14078 3.0201466e-06 4.2304263e-06 1.6401722e-06 3.1898414e-06 -330.14078 0 255550 -330.14078 -330.14078 -9.8553794e-07 -1.0556623e-06 -4.8336805e-07 -1.4175835e-06 -330.14078 0 Loop time of 0.512556 on 1 procs for 608 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 = -330.139881197 -330.140782289 -330.140782289 Force two-norm initial, final = 0.472122 2.27473e-09 Force max component initial, final = 0.440651 1.75725e-09 Final line search alpha, max atom move = 1 1.75725e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42758 | 0.42758 | 0.42758 | 0.0 | 83.42 Neigh | 0.017294 | 0.017294 | 0.017294 | 0.0 | 3.37 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 3.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.13 Other | | 0.0509 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 43 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 : 255550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255550 -330.11999 -330.11999 92.628383 5.9469306 51.951462 219.98676 -330.11999 0 255600 -330.12034 -330.12034 2.044083 5.7071914 -0.81478628 1.2398439 -330.12034 0 255700 -330.12035 -330.12035 0.075464041 0.14272343 0.064830231 0.018838459 -330.12035 0 255800 -330.12035 -330.12035 0.003916145 0.0080597211 0.0017948929 0.0018938209 -330.12035 0 255900 -330.12035 -330.12035 0.00059124649 2.1429992e-05 0.0014679149 0.00028439454 -330.12035 0 256000 -330.12035 -330.12035 -6.4246471e-07 1.8664308e-06 -4.9593246e-06 1.1654996e-06 -330.12035 0 256100 -330.12035 -330.12035 -1.1583589e-07 -1.1733258e-07 -6.9461204e-08 -1.6071388e-07 -330.12035 0 256113 -330.12035 -330.12035 -9.423988e-09 -2.5468777e-08 -1.0605087e-08 7.8018996e-09 -330.12035 0 Loop time of 0.531432 on 1 procs for 563 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.119994241 -330.120348068 -330.120348068 Force two-norm initial, final = 0.291339 3.58909e-11 Force max component initial, final = 0.272737 3.15784e-11 Final line search alpha, max atom move = 1 3.15784e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45544 | 0.45544 | 0.45544 | 0.0 | 85.70 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 3.25 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 2.65 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04389 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256113 -330.11141 -330.11141 31.633305 4.571006 15.281493 75.047415 -330.11141 0 256200 -330.11146 -330.11146 -0.16533165 -2.0917609 1.1991713 0.39659468 -330.11146 0 256300 -330.11146 -330.11146 -0.023726256 0.11853508 -0.066877524 -0.12283632 -330.11146 0 256400 -330.11146 -330.11146 -0.0024841146 -0.031339057 0.031430146 -0.0075434324 -330.11146 0 256500 -330.11146 -330.11146 -0.056977399 -0.037742513 -0.061974315 -0.07121537 -330.11146 0 256600 -330.11146 -330.11146 5.8054602e-06 0.00012239394 1.6358167e-05 -0.00012133572 -330.11146 0 256700 -330.11146 -330.11146 2.0576003e-07 -3.9241971e-07 1.5038677e-06 -4.9416784e-07 -330.11146 0 256777 -330.11146 -330.11146 7.6073059e-09 7.3118251e-08 -5.0532925e-10 -4.9791004e-08 -330.11146 0 Loop time of 0.737451 on 1 procs for 664 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 = -330.111411876 -330.111463138 -330.111463138 Force two-norm initial, final = 0.0997313 1.10108e-10 Force max component initial, final = 0.0930499 9.06602e-11 Final line search alpha, max atom move = 1 9.06602e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61666 | 0.61666 | 0.61666 | 0.0 | 83.62 Neigh | 0.0059965 | 0.0059965 | 0.0059965 | 0.0 | 0.81 Comm | 0.038616 | 0.038616 | 0.038616 | 0.0 | 5.24 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.07543 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 18 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 : 256777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256777 -330.11434 -330.11434 -35.211251 -12.539873 -20.855943 -72.237936 -330.11434 0 256800 -330.11439 -330.11439 0.75340892 1.8567045 -3.3777772 3.7812994 -330.11439 0 256900 -330.1144 -330.1144 -0.80394232 -0.73324188 -1.4660854 -0.21249966 -330.1144 0 257000 -330.1144 -330.1144 0.69667756 1.334016 0.59295477 0.16306192 -330.1144 0 257100 -330.1144 -330.1144 -0.066515253 -0.03662852 0.0079186188 -0.17083586 -330.1144 0 257200 -330.1144 -330.1144 -0.00019287699 0.00041666062 -0.00082607989 -0.00016921171 -330.1144 0 257300 -330.1144 -330.1144 4.3389714e-05 4.3017312e-05 4.2704388e-05 4.4447441e-05 -330.1144 0 257400 -330.1144 -330.1144 -9.6929177e-07 -9.6180038e-07 -9.1835219e-07 -1.0277227e-06 -330.1144 0 257443 -330.1144 -330.1144 1.6428145e-08 1.5407947e-08 1.8027695e-08 1.5848792e-08 -330.1144 0 Loop time of 0.604931 on 1 procs for 666 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114344522 -330.114396384 -330.114396384 Force two-norm initial, final = 0.099238 4.08111e-11 Force max component initial, final = 0.0895688 2.23521e-11 Final line search alpha, max atom move = 1 2.23521e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53839 | 0.53839 | 0.53839 | 0.0 | 89.00 Neigh | 0.0058296 | 0.0058296 | 0.0058296 | 0.0 | 0.96 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 2.35 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.04577 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257443 -330.12861 -330.12861 -94.262332 -15.16538 -55.890096 -211.73152 -330.12861 0 257500 -330.12896 -330.12896 4.7179371 4.8684849 -3.3346911 12.620017 -330.12896 0 257600 -330.12897 -330.12897 0.66542642 -0.044506784 1.4144852 0.62630084 -330.12897 0 257700 -330.12897 -330.12897 0.11755214 0.22517125 -0.021629225 0.1491144 -330.12897 0 257800 -330.12897 -330.12897 0.045085778 0.061317683 0.016311178 0.057628472 -330.12897 0 257900 -330.12897 -330.12897 0.00017431691 0.00018794737 0.00020004979 0.00013495358 -330.12897 0 258000 -330.12897 -330.12897 2.3171593e-07 3.7385045e-07 1.2966941e-07 1.9162792e-07 -330.12897 0 258049 -330.12897 -330.12897 3.2927789e-09 3.4463885e-09 4.6758806e-09 1.7560676e-09 -330.12897 0 Loop time of 0.469526 on 1 procs for 606 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 = -330.128614278 -330.128965614 -330.128965614 Force two-norm initial, final = 0.282976 1.01721e-11 Force max component initial, final = 0.262521 5.79703e-12 Final line search alpha, max atom move = 1 5.79703e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39466 | 0.39466 | 0.39466 | 0.0 | 84.06 Neigh | 0.014976 | 0.014976 | 0.014976 | 0.0 | 3.19 Comm | 0.014628 | 0.014628 | 0.014628 | 0.0 | 3.12 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04461 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 258049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258049 -330.15363 -330.15363 -141.05017 5.5411834 -89.339449 -339.35224 -330.15363 0 258100 -330.15449 -330.15449 -4.8598363 -14.946399 3.4023355 -3.0354453 -330.15449 0 258200 -330.15452 -330.15452 -0.038719891 -0.1491864 -0.027162733 0.060189457 -330.15452 0 258300 -330.15452 -330.15452 -0.075292288 -0.075318795 -0.019199983 -0.13135809 -330.15452 0 258400 -330.15452 -330.15452 -0.032339209 -0.039571264 -0.018010421 -0.039435941 -330.15452 0 258500 -330.15452 -330.15452 -0.00051593972 0.0013244559 -0.012441258 0.0095689824 -330.15452 0 258600 -330.15452 -330.15452 0.00012291626 -3.765354e-05 0.00025215574 0.00015424657 -330.15452 0 258700 -330.15452 -330.15452 9.6373339e-08 -1.9609189e-07 2.6587028e-07 2.1934162e-07 -330.15452 0 258800 -330.15452 -330.15452 -2.0081155e-09 7.9214535e-09 3.3232677e-09 -1.7269068e-08 -330.15452 0 258852 -330.15452 -330.15452 7.7062962e-10 -2.9482074e-09 6.7428187e-09 -1.4827225e-09 -330.15452 0 Loop time of 0.628384 on 1 procs for 803 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 = -330.153625239 -330.154515556 -330.154515556 Force two-norm initial, final = 0.451812 1.04927e-11 Force max component initial, final = 0.420722 8.35867e-12 Final line search alpha, max atom move = 1 8.35867e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51571 | 0.51571 | 0.51571 | 0.0 | 82.07 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 5.43 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 3.16 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.11 Other | | 0.05788 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 258852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258852 -330.18825 -330.18825 -177.30426 41.26225 -119.55444 -453.62059 -330.18825 0 258900 -330.18978 -330.18978 -11.949267 -9.396769 -21.728536 -4.7224971 -330.18978 0 259000 -330.18985 -330.18985 -2.6638754 -5.8074283 -1.4901204 -0.69407755 -330.18985 0 259100 -330.18985 -330.18985 0.13535807 -0.044943218 0.46028867 -0.0092712325 -330.18985 0 259200 -330.18985 -330.18985 -0.024190139 0.25262472 -0.022606779 -0.30258836 -330.18985 0 259300 -330.18985 -330.18985 -0.0076429798 0.0043978002 -0.052263661 0.024936922 -330.18985 0 259400 -330.18985 -330.18985 0.00096965745 -0.0008208582 0.0026401646 0.001089666 -330.18985 0 259408 -330.18985 -330.18985 0.00081435451 0.0021689384 0.00016939361 0.00010473156 -330.18985 0 Loop time of 0.841692 on 1 procs for 556 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.188251144 -330.189848046 -330.189848046 Force two-norm initial, final = 0.605432 3.57264e-06 Force max component initial, final = 0.562323 2.68805e-06 Final line search alpha, max atom move = 1 2.68805e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68607 | 0.68607 | 0.68607 | 0.0 | 81.51 Neigh | 0.030129 | 0.030129 | 0.030129 | 0.0 | 3.58 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.73 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.1019 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 259408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259408 -330.23059 -330.23059 -204.52786 81.974174 -145.43083 -550.12693 -330.23059 0 259500 -330.23295 -330.23295 -7.0844709 -2.514668 -8.086009 -10.652736 -330.23295 0 259600 -330.23297 -330.23297 0.74526353 1.3451393 0.31928462 0.57136669 -330.23297 0 259700 -330.23297 -330.23297 0.28983601 0.88422311 0.10695396 -0.12166904 -330.23297 0 259800 -330.23297 -330.23297 -0.033110081 -0.47520748 0.071698918 0.30417832 -330.23297 0 259900 -330.23297 -330.23297 0.027063558 0.1270476 0.006432356 -0.05228928 -330.23297 0 260000 -330.23297 -330.23297 0.0025761328 -0.064290107 0.016959962 0.055058544 -330.23297 0 260100 -330.23297 -330.23297 0.00058089013 0.0032852081 -0.00027244764 -0.0012700901 -330.23297 0 260102 -330.23297 -330.23297 -0.015152358 -0.02441692 -0.00061471991 -0.020425433 -330.23297 0 Loop time of 1.15621 on 1 procs for 694 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 = -330.230592301 -330.232965595 -330.232965595 Force two-norm initial, final = 0.738034 3.99492e-05 Force max component initial, final = 0.681855 3.02536e-05 Final line search alpha, max atom move = 1 3.02536e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93927 | 0.93927 | 0.93927 | 0.0 | 81.24 Neigh | 0.070965 | 0.070965 | 0.070965 | 0.0 | 6.14 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.1271 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260102 -330.27776 -330.27776 -224.57883 114.14397 -167.98331 -619.89714 -330.27776 0 260200 -330.28081 -330.28081 -2.3540443 -0.23749037 5.6321636 -12.456806 -330.28081 0 260300 -330.28083 -330.28083 -0.068424145 -2.154095 -0.68273535 2.6315579 -330.28083 0 260400 -330.28083 -330.28083 0.65636349 0.9355712 0.61469641 0.41882286 -330.28083 0 260500 -330.28083 -330.28083 0.0062669705 -0.11454401 -0.079523703 0.21286862 -330.28083 0 260600 -330.28083 -330.28083 -0.0063881769 -0.0071434915 -0.0065960874 -0.0054249518 -330.28083 0 260700 -330.28083 -330.28083 -3.8209186e-05 -4.371355e-05 -4.8100309e-05 -2.28137e-05 -330.28083 0 260800 -330.28083 -330.28083 1.3069323e-07 1.6094792e-07 1.0357551e-07 1.2755625e-07 -330.28083 0 260900 -330.28083 -330.28083 7.4978057e-09 1.0805479e-08 7.8796136e-09 3.808325e-09 -330.28083 0 260929 -330.28083 -330.28083 -9.8116919e-09 -4.3608567e-09 -5.9478737e-09 -1.9126345e-08 -330.28083 0 Loop time of 0.915834 on 1 procs for 827 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277760874 -330.280833913 -330.280833913 Force two-norm initial, final = 0.836426 2.54907e-11 Force max component initial, final = 0.768203 2.37059e-11 Final line search alpha, max atom move = 1 2.37059e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72513 | 0.72513 | 0.72513 | 0.0 | 79.18 Neigh | 0.093237 | 0.093237 | 0.093237 | 0.0 | 10.18 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 2.21 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.09 Other | | 0.07631 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260929 -330.32575 -330.32575 -234.019 131.09422 -186.94665 -646.20458 -330.32575 0 261000 -330.32916 -330.32916 -3.3623692 -5.7306458 5.8423758 -10.198838 -330.32916 0 261100 -330.32921 -330.32921 0.49292686 1.3119146 -0.25617538 0.42304135 -330.32921 0 261200 -330.32921 -330.32921 -0.77168979 -0.35623722 -1.7279761 -0.23085603 -330.32921 0 261300 -330.32921 -330.32921 0.050031912 0.16369243 -0.33981682 0.32622013 -330.32921 0 261400 -330.32921 -330.32921 0.00050156208 0.00066135183 -0.00058989541 0.0014332298 -330.32921 0 261435 -330.32921 -330.32921 -0.00015744228 -0.00015735604 -0.00016445193 -0.00015051888 -330.32921 0 Loop time of 0.399298 on 1 procs for 506 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 = -330.325753051 -330.329214278 -330.329214278 Force two-norm initial, final = 0.878238 3.75553e-07 Force max component initial, final = 0.800657 2.0374e-07 Final line search alpha, max atom move = 1 2.0374e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31387 | 0.31387 | 0.31387 | 0.0 | 78.61 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 9.36 Comm | 0.013045 | 0.013045 | 0.013045 | 0.0 | 3.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.0345 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 261435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261435 -330.36904 -330.36904 -223.55248 135.73351 -198.61311 -607.77782 -330.36904 0 261500 -330.37219 -330.37219 46.031633 46.839751 29.926803 61.328344 -330.37219 0 261600 -330.37229 -330.37229 -4.1037555 -8.2512377 4.9590254 -9.0190543 -330.37229 0 261700 -330.3723 -330.3723 0.058813467 -0.19578037 0.20115616 0.17106461 -330.3723 0 261800 -330.3723 -330.3723 -0.0026177653 0.00013200721 -0.0090174628 0.0010321596 -330.3723 0 261900 -330.3723 -330.3723 -0.0038967965 -0.0024001604 -0.0051820812 -0.004108148 -330.3723 0 262000 -330.3723 -330.3723 -1.8530459e-06 -1.142317e-05 2.1392941e-05 -1.5528909e-05 -330.3723 0 262100 -330.3723 -330.3723 -7.8275107e-07 -8.2168592e-07 -9.4743661e-07 -5.7913066e-07 -330.3723 0 262200 -330.3723 -330.3723 -1.3414797e-08 -5.3495026e-08 -2.1565809e-08 3.4816442e-08 -330.3723 0 262226 -330.3723 -330.3723 -1.8837217e-09 -2.9147118e-09 -1.9043817e-09 -8.320717e-10 -330.3723 0 Loop time of 0.748288 on 1 procs for 791 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 = -330.369043171 -330.372296278 -330.372296278 Force two-norm initial, final = 0.837381 6.18693e-12 Force max component initial, final = 0.752901 3.60886e-12 Final line search alpha, max atom move = 1 3.60886e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61851 | 0.61851 | 0.61851 | 0.0 | 82.66 Neigh | 0.053539 | 0.053539 | 0.053539 | 0.0 | 7.15 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.05572 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 113 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 : 262226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262226 -330.40036 -330.40036 -181.64424 133.04877 -196.42082 -481.56066 -330.40036 0 262300 -330.4026 -330.4026 12.950947 21.853924 7.3634113 9.6355049 -330.4026 0 262400 -330.40263 -330.40263 1.0931781 1.6918116 -1.0468448 2.6345674 -330.40263 0 262500 -330.40264 -330.40264 0.0059229917 0.030204789 -0.1045405 0.09210469 -330.40264 0 262600 -330.40264 -330.40264 -0.00010069191 -0.0015030316 0.0013182064 -0.0001172505 -330.40264 0 262700 -330.40264 -330.40264 2.0489636e-08 1.9005238e-07 9.9005215e-08 -2.2758869e-07 -330.40264 0 262743 -330.40264 -330.40264 2.6682798e-08 6.5471111e-08 -1.4842753e-08 2.9420035e-08 -330.40264 0 Loop time of 0.531557 on 1 procs for 517 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 = -330.400364243 -330.402635187 -330.402635187 Force two-norm initial, final = 0.687208 9.76913e-11 Force max component initial, final = 0.596436 8.10505e-11 Final line search alpha, max atom move = 1 8.10505e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43256 | 0.43256 | 0.43256 | 0.0 | 81.38 Neigh | 0.043778 | 0.043778 | 0.043778 | 0.0 | 8.24 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 2.46 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.09 Other | | 0.04156 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 85 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 : 262743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262743 -330.41161 -330.41161 -92.806057 130.65923 -171.25518 -237.82222 -330.41161 0 262800 -330.41234 -330.41234 -23.839609 -13.520813 -41.586757 -16.411256 -330.41234 0 262900 -330.41237 -330.41237 -0.18797479 0.013466039 -0.40913558 -0.16825483 -330.41237 0 263000 -330.41237 -330.41237 -0.085060513 -1.3994238 -0.11098063 1.2552229 -330.41237 0 263100 -330.41237 -330.41237 1.0829529 1.2260796 1.0718927 0.95088644 -330.41237 0 263200 -330.41237 -330.41237 0.011963846 -0.04060159 0.25670468 -0.18021155 -330.41237 0 263300 -330.41237 -330.41237 -0.056013309 -0.067206241 -0.018978678 -0.081855007 -330.41237 0 263400 -330.41237 -330.41237 -0.0081970331 -0.017691334 -0.0080430952 0.0011433302 -330.41237 0 263500 -330.41237 -330.41237 0.00011651382 2.7972648e-05 0.00021265132 0.00010891748 -330.41237 0 263600 -330.41237 -330.41237 1.9663959e-09 2.8578623e-08 1.1444114e-08 -3.4123549e-08 -330.41237 0 263676 -330.41237 -330.41237 -2.9297174e-09 3.2472534e-09 -3.0893844e-09 -8.9470214e-09 -330.41237 0 Loop time of 0.850953 on 1 procs for 933 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411613047 -330.412372465 -330.412372465 Force two-norm initial, final = 0.408671 2.42384e-11 Force max component initial, final = 0.294508 1.10805e-11 Final line search alpha, max atom move = 1 1.10805e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71892 | 0.71892 | 0.71892 | 0.0 | 84.48 Neigh | 0.029853 | 0.029853 | 0.029853 | 0.0 | 3.51 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 2.64 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07868 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263676 -330.39597 -330.39597 85.133893 166.27455 -118.66042 207.78755 -330.39597 0 263700 -330.39653 -330.39653 1.9156629 5.7743243 1.8298295 -1.8571652 -330.39653 0 263800 -330.39659 -330.39659 0.052578146 -1.1141179 0.64671792 0.62513442 -330.39659 0 263900 -330.39659 -330.39659 0.014699987 -0.074585216 0.00604454 0.11264064 -330.39659 0 264000 -330.39659 -330.39659 0.0037603428 -0.029284499 0.007112626 0.033452902 -330.39659 0 264100 -330.39659 -330.39659 -0.000392002 -0.0013190967 9.3947377e-05 4.914335e-05 -330.39659 0 264200 -330.39659 -330.39659 -7.685958e-08 -1.5752554e-07 -1.4455464e-07 7.1501438e-08 -330.39659 0 264235 -330.39659 -330.39659 -2.682335e-08 -2.6957199e-08 -2.9255252e-08 -2.42576e-08 -330.39659 0 Loop time of 0.492523 on 1 procs for 559 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395967496 -330.396593175 -330.396593175 Force two-norm initial, final = 0.372435 6.74165e-11 Force max component initial, final = 0.257292 3.62349e-11 Final line search alpha, max atom move = 1 3.62349e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40821 | 0.40821 | 0.40821 | 0.0 | 82.88 Neigh | 0.016519 | 0.016519 | 0.016519 | 0.0 | 3.35 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 2.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.10 Other | | 0.0544 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 264235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264235 -330.34999 -330.34999 313.78253 224.19129 -60.354649 777.51094 -330.34999 0 264300 -330.35453 -330.35453 6.6812466 0.09264223 8.4425165 11.508581 -330.35453 0 264400 -330.35458 -330.35458 1.4073763 -1.2747439 -0.95118261 6.4480555 -330.35458 0 264500 -330.35459 -330.35459 -0.0024484245 0.89283222 -0.78348857 -0.11668892 -330.35459 0 264600 -330.35459 -330.35459 -0.1705278 -1.5642089 0.29185064 0.76077485 -330.35459 0 264700 -330.35459 -330.35459 0.0064204435 0.021132944 0.012712374 -0.014583987 -330.35459 0 264800 -330.35459 -330.35459 0.027654384 0.025243139 0.060495905 -0.0027758924 -330.35459 0 264900 -330.35459 -330.35459 3.5496874e-05 0.00010834461 -6.9719545e-05 6.7865559e-05 -330.35459 0 265000 -330.35459 -330.35459 1.0983682e-06 7.3085028e-07 1.4467427e-06 1.1175116e-06 -330.35459 0 265088 -330.35459 -330.35459 8.4543226e-09 9.9646606e-09 8.2984668e-09 7.0998404e-09 -330.35459 0 Loop time of 0.717599 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 = -330.349992617 -330.35458625 -330.35458625 Force two-norm initial, final = 1.0418 2.30895e-11 Force max component initial, final = 0.962817 1.23425e-11 Final line search alpha, max atom move = 1 1.23425e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5986 | 0.5986 | 0.5986 | 0.0 | 83.42 Neigh | 0.036075 | 0.036075 | 0.036075 | 0.0 | 5.03 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 2.96 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.11 Other | | 0.06074 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265088 -330.28227 -330.28227 426.32924 192.9827 -13.393405 1099.3984 -330.28227 0 265100 -330.28966 -330.28966 2.6705478 20.693511 4.8189842 -17.500852 -330.28966 0 265200 -330.29068 -330.29068 -1.810398 -0.72539896 -0.98122322 -3.7245719 -330.29068 0 265300 -330.29069 -330.29069 -0.87459534 -0.31712185 -2.2703626 -0.036301536 -330.29069 0 265400 -330.29069 -330.29069 -0.51364246 -0.83995454 -0.72330615 0.022333302 -330.29069 0 265500 -330.29069 -330.29069 0.25657425 0.036497087 0.1962594 0.53696625 -330.29069 0 265600 -330.29069 -330.29069 0.023831858 0.042978076 0.05234697 -0.023829471 -330.29069 0 265700 -330.29069 -330.29069 0.027096365 -0.025327333 0.070218639 0.036397788 -330.29069 0 265800 -330.29069 -330.29069 0.036015516 0.0091525591 0.047952721 0.050941269 -330.29069 0 265828 -330.29069 -330.29069 0.0015667696 0.01763245 -0.01461362 0.0016814784 -330.29069 0 Loop time of 0.584879 on 1 procs for 740 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 = -330.282266572 -330.290688991 -330.290688991 Force two-norm initial, final = 1.43585 2.88774e-05 Force max component initial, final = 1.36173 2.18491e-05 Final line search alpha, max atom move = 1 2.18491e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4849 | 0.4849 | 0.4849 | 0.0 | 82.91 Neigh | 0.026041 | 0.026041 | 0.026041 | 0.0 | 4.45 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.07 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.0551 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 265828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265828 -330.20216 -330.20216 464.9792 123.13277 19.382597 1252.4222 -330.20216 0 265900 -330.21253 -330.21253 10.590262 21.89806 -28.509637 38.382363 -330.21253 0 266000 -330.21262 -330.21262 -1.0351896 -1.207366 -0.72048041 -1.1777224 -330.21262 0 266100 -330.21262 -330.21262 -0.78966834 -1.0971374 -0.39981774 -0.87204987 -330.21262 0 266200 -330.21262 -330.21262 -0.72228062 -0.2299176 -0.93809999 -0.99882428 -330.21262 0 266300 -330.21262 -330.21262 -0.0097469246 0.008229711 -0.023132972 -0.014337513 -330.21262 0 266400 -330.21262 -330.21262 -0.028171755 -0.030004943 -0.056086012 0.0015756898 -330.21262 0 266500 -330.21262 -330.21262 -0.01661715 -0.0071505034 -0.013952159 -0.028748788 -330.21262 0 266532 -330.21262 -330.21262 1.0864048e-06 -0.00070880205 -0.00071983622 0.0014318975 -330.21262 0 Loop time of 0.556154 on 1 procs for 704 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 = -330.202161752 -330.212620392 -330.212620392 Force two-norm initial, final = 1.62016 2.74086e-06 Force max component initial, final = 1.55174 1.77368e-06 Final line search alpha, max atom move = 1 1.77368e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45596 | 0.45596 | 0.45596 | 0.0 | 81.98 Neigh | 0.031737 | 0.031737 | 0.031737 | 0.0 | 5.71 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 3.10 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05033 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266532 -330.11682 -330.11682 463.49032 49.850346 37.111289 1303.5093 -330.11682 0 266600 -330.12771 -330.12771 0.084819926 3.1863457 5.8879294 -8.8198154 -330.12771 0 266700 -330.12776 -330.12776 2.4496385 6.5094493 4.9062083 -4.0667421 -330.12776 0 266800 -330.12776 -330.12776 1.0226768 0.53805833 -0.1712359 2.701208 -330.12776 0 266900 -330.12776 -330.12776 -0.10785238 -0.11457674 -0.081831588 -0.1271488 -330.12776 0 267000 -330.12776 -330.12776 0.012826241 0.035211429 0.013651198 -0.010383903 -330.12776 0 267100 -330.12776 -330.12776 0.0005810624 0.00041360632 0.0010894832 0.00024009766 -330.12776 0 267200 -330.12776 -330.12776 0.00017824986 0.00015346251 6.205055e-05 0.00031923652 -330.12776 0 267300 -330.12776 -330.12776 -1.722841e-07 -1.0491794e-07 -1.6933683e-07 -2.4259752e-07 -330.12776 0 267339 -330.12776 -330.12776 -1.3880339e-08 1.4873803e-08 1.1666078e-08 -6.8180897e-08 -330.12776 0 Loop time of 0.623735 on 1 procs for 807 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 = -330.116815066 -330.127764744 -330.127764744 Force two-norm initial, final = 1.67971 9.63373e-11 Force max component initial, final = 1.61556 8.44829e-11 Final line search alpha, max atom move = 1 8.44829e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5114 | 0.5114 | 0.5114 | 0.0 | 81.99 Neigh | 0.035483 | 0.035483 | 0.035483 | 0.0 | 5.69 Comm | 0.0196 | 0.0196 | 0.0196 | 0.0 | 3.14 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.05636 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 267339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267339 -330.03184 -330.03184 444.23247 -3.6701809 46.662369 1289.7052 -330.03184 0 267400 -330.0421 -330.0421 -5.7758921 -8.3996991 -11.488081 2.5601041 -330.0421 0 267500 -330.04223 -330.04223 0.51858616 0.48804531 1.3060541 -0.23834093 -330.04223 0 267600 -330.04223 -330.04223 -0.45238189 -0.77748396 0.021348452 -0.60101015 -330.04223 0 267700 -330.04223 -330.04223 -0.57469005 -0.32566082 -0.8422945 -0.55611482 -330.04223 0 267800 -330.04223 -330.04223 0.0027525598 0.054602926 -0.015140162 -0.031205084 -330.04223 0 267900 -330.04223 -330.04223 0.017322051 0.028196723 0.0024603006 0.021309128 -330.04223 0 268000 -330.04223 -330.04223 0.00080530636 0.00086340591 0.00055513313 0.00099738003 -330.04223 0 268100 -330.04223 -330.04223 -2.0219245e-07 4.2157699e-05 -5.365776e-05 1.0893483e-05 -330.04223 0 268176 -330.04223 -330.04223 -2.0909112e-08 -9.4832718e-09 -3.4619801e-08 -1.8624262e-08 -330.04223 0 Loop time of 0.631355 on 1 procs for 837 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 = -330.031839555 -330.042228896 -330.042228896 Force two-norm initial, final = 1.65999 5.25963e-11 Force max component initial, final = 1.59899 4.29349e-11 Final line search alpha, max atom move = 1 4.29349e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52006 | 0.52006 | 0.52006 | 0.0 | 82.37 Neigh | 0.033097 | 0.033097 | 0.033097 | 0.0 | 5.24 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 3.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.05748 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 268176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268176 -329.95176 -329.95176 417.79142 -28.490358 52.713977 1229.1506 -329.95176 0 268200 -329.96044 -329.96044 -4.7901194 -8.8491448 -11.486495 5.9652815 -329.96044 0 268300 -329.96093 -329.96093 6.2330957 0.47490005 12.802795 5.4215925 -329.96093 0 268400 -329.96093 -329.96093 0.1569084 -1.9249507 3.4629735 -1.0672976 -329.96093 0 268500 -329.96093 -329.96093 -0.25773182 -0.27416631 -0.19201941 -0.30700974 -329.96093 0 268600 -329.96093 -329.96093 -0.01029766 0.06431967 -0.10451505 0.0093024023 -329.96093 0 268700 -329.96093 -329.96093 0.0079114949 0.040991793 -0.077080266 0.059822957 -329.96093 0 268800 -329.96093 -329.96093 0.02666674 0.026283969 0.020322979 0.033393272 -329.96093 0 268900 -329.96093 -329.96093 -0.0021501326 -0.0042205813 -0.00029699693 -0.0019328196 -329.96093 0 269000 -329.96093 -329.96093 -3.9052176e-08 -1.2144885e-06 8.8029618e-07 2.1703583e-07 -329.96093 0 269100 -329.96093 -329.96093 2.2765978e-08 1.680521e-08 2.3509759e-08 2.7982965e-08 -329.96093 0 269150 -329.96093 -329.96093 1.0136906e-08 4.4451374e-09 1.6798951e-08 9.166629e-09 -329.96093 0 Loop time of 0.796454 on 1 procs for 974 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 = -329.951761366 -329.96093214 -329.96093214 Force two-norm initial, final = 1.58147 2.46166e-11 Force max component initial, final = 1.52442 2.08405e-11 Final line search alpha, max atom move = 1 2.08405e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67274 | 0.67274 | 0.67274 | 0.0 | 84.47 Neigh | 0.033032 | 0.033032 | 0.033032 | 0.0 | 4.15 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 2.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.11 Other | | 0.06662 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 269150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269150 -329.87993 -329.87993 381.34697 -36.693084 53.085429 1127.6486 -329.87993 0 269200 -329.88732 -329.88732 -7.0864849 -26.58067 2.3527904 2.9684247 -329.88732 0 269300 -329.88746 -329.88746 1.1197219 1.1316851 1.1128501 1.1146305 -329.88746 0 269400 -329.88747 -329.88747 -0.47870312 -0.80898287 -0.36226147 -0.26486501 -329.88747 0 269500 -329.88747 -329.88747 -0.18446088 -0.15809603 -0.32934079 -0.065945821 -329.88747 0 269600 -329.88747 -329.88747 -0.44783631 -0.26186021 -0.49178625 -0.58986246 -329.88747 0 269700 -329.88747 -329.88747 0.016973326 0.0052660115 0.038512145 0.0071418223 -329.88747 0 269800 -329.88747 -329.88747 0.00072067825 0.00064374726 -0.0017617724 0.0032800599 -329.88747 0 269900 -329.88747 -329.88747 4.3350125e-07 -0.00023964329 -0.00030621465 0.00054715844 -329.88747 0 270000 -329.88747 -329.88747 2.1175653e-09 -2.6462429e-09 -1.1151524e-08 2.0150463e-08 -329.88747 0 270100 -329.88747 -329.88747 7.742887e-09 -1.5420978e-08 2.3508943e-08 1.5140696e-08 -329.88747 0 270106 -329.88747 -329.88747 2.341319e-08 3.356151e-08 2.0365846e-09 3.4641475e-08 -329.88747 0 Loop time of 0.886631 on 1 procs for 956 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 = -329.879934442 -329.88746911 -329.88746911 Force two-norm initial, final = 1.45036 6.00123e-11 Force max component initial, final = 1.399 4.29711e-11 Final line search alpha, max atom move = 1 4.29711e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 81.96 Neigh | 0.064713 | 0.064713 | 0.064713 | 0.0 | 7.30 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.73 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Other | | 0.06995 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 270106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270106 -329.81804 -329.81804 328.95546 -47.764367 44.353937 990.2768 -329.81804 0 270200 -329.82374 -329.82374 -9.5524088 -9.9180042 -11.108186 -7.6310361 -329.82374 0 270300 -329.82374 -329.82374 -0.59345403 -1.3348188 -1.1023654 0.65682202 -329.82374 0 270400 -329.82374 -329.82374 -0.48498293 -0.66116612 -1.0269405 0.23315782 -329.82374 0 270500 -329.82374 -329.82374 -0.19501701 -0.37183503 -0.075706809 -0.13750919 -329.82374 0 270600 -329.82374 -329.82374 -0.059393745 0.060115069 0.021042992 -0.2593393 -329.82374 0 270700 -329.82374 -329.82374 -0.015511242 -0.016923964 0.023432868 -0.053042632 -329.82374 0 270800 -329.82374 -329.82374 -0.010356816 -0.0097179494 -0.00055774495 -0.020794754 -329.82374 0 270900 -329.82374 -329.82374 -0.0001442856 -0.00034447804 6.0736008e-05 -0.00014911477 -329.82374 0 271000 -329.82374 -329.82374 -1.0448894e-08 3.0825669e-07 5.3112836e-08 -3.9271621e-07 -329.82374 0 271042 -329.82374 -329.82374 8.7326878e-09 -4.9829346e-09 8.9414427e-09 2.2239555e-08 -329.82374 0 Loop time of 0.873142 on 1 procs for 936 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 = -329.81804081 -329.823744888 -329.823744888 Force two-norm initial, final = 1.27355 3.75167e-11 Force max component initial, final = 1.22896 2.75964e-11 Final line search alpha, max atom move = 1 2.75964e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73634 | 0.73634 | 0.73634 | 0.0 | 84.33 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 3.36 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 2.58 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.08384 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 55 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 : 271042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271042 -329.76624 -329.76624 266.5214 -61.087215 30.534319 830.1171 -329.76624 0 271100 -329.77013 -329.77013 -0.63430667 -12.255639 7.5767466 2.7759722 -329.77013 0 271200 -329.7702 -329.7702 -1.1124378 -0.89148827 -0.78225935 -1.6635657 -329.7702 0 271300 -329.7702 -329.7702 -0.10107246 -0.29293332 -0.18996159 0.17967754 -329.7702 0 271400 -329.7702 -329.7702 -0.11003874 -0.047716 -0.089861262 -0.19253895 -329.7702 0 271500 -329.7702 -329.7702 0.062214302 0.21677943 0.53197221 -0.56210874 -329.7702 0 271600 -329.7702 -329.7702 0.012556144 0.1082443 0.038479338 -0.10905521 -329.7702 0 271700 -329.7702 -329.7702 0.030334111 0.067045883 0.17709973 -0.15314328 -329.7702 0 271800 -329.7702 -329.7702 -0.0079558786 -0.019661175 -0.021436346 0.017229886 -329.7702 0 271900 -329.7702 -329.7702 -0.00031649782 -0.00027105032 -0.00056323431 -0.00011520882 -329.7702 0 272000 -329.7702 -329.7702 4.4038141e-07 -3.5157313e-06 2.8008053e-06 2.0360703e-06 -329.7702 0 272100 -329.7702 -329.7702 1.6154596e-08 1.7064101e-06 -5.2911543e-07 -1.1288309e-06 -329.7702 0 272200 -329.7702 -329.7702 3.3396235e-08 4.6666303e-08 2.5847376e-08 2.7675026e-08 -329.7702 0 272215 -329.7702 -329.7702 -6.4575488e-10 -8.255886e-09 2.2550177e-09 4.0636037e-09 -329.7702 0 Loop time of 0.927356 on 1 procs for 1173 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 = -329.766239989 -329.770200774 -329.770200774 Force two-norm initial, final = 1.06838 1.19497e-11 Force max component initial, final = 1.03048 1.02522e-11 Final line search alpha, max atom move = 1 1.02522e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77918 | 0.77918 | 0.77918 | 0.0 | 84.02 Neigh | 0.024619 | 0.024619 | 0.024619 | 0.0 | 2.65 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 4.03 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.11 Other | | 0.08493 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 272215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272215 -329.7242 -329.7242 206.5436 -61.243631 18.436555 662.43788 -329.7242 0 272300 -329.72668 -329.72668 6.0986576 -5.2301268 21.065704 2.4603952 -329.72668 0 272400 -329.72671 -329.72671 0.11373175 9.4997822 -5.3049948 -3.8535922 -329.72671 0 272500 -329.72671 -329.72671 0.014018119 -0.013781787 0.047717772 0.0081183729 -329.72671 0 272600 -329.72671 -329.72671 0.0089701315 0.0083283672 0.0085571134 0.010024914 -329.72671 0 272700 -329.72671 -329.72671 0.00012165009 0.00012749366 0.00012525856 0.00011219805 -329.72671 0 272800 -329.72671 -329.72671 4.2532594e-07 3.156842e-07 5.7702026e-07 3.8327337e-07 -329.72671 0 272826 -329.72671 -329.72671 -5.53544e-09 -6.1875739e-09 -2.3590911e-09 -8.059655e-09 -329.72671 0 Loop time of 0.566974 on 1 procs for 611 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 = -329.724200385 -329.726712285 -329.726712285 Force two-norm initial, final = 0.853452 1.45445e-11 Force max component initial, final = 0.822513 1.00063e-11 Final line search alpha, max atom move = 1 1.00063e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45076 | 0.45076 | 0.45076 | 0.0 | 79.50 Neigh | 0.031903 | 0.031903 | 0.031903 | 0.0 | 5.63 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 2.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.10 Other | | 0.06863 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 71 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 : 272826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272826 -329.69191 -329.69191 155.8197 -39.378578 10.453007 496.38468 -329.69191 0 272900 -329.6933 -329.6933 5.4492881 5.8928126 3.4735228 6.9815291 -329.6933 0 273000 -329.69333 -329.69333 -1.0721232 1.1739537 -5.1159331 0.72560981 -329.69333 0 273100 -329.69333 -329.69333 0.82217949 1.1469552 1.1309337 0.18864958 -329.69333 0 273200 -329.69333 -329.69333 -0.00082345171 -0.18821468 0.57329421 -0.38754988 -329.69333 0 273300 -329.69333 -329.69333 0.029147173 0.023103658 0.039007188 0.025330673 -329.69333 0 273400 -329.69333 -329.69333 0.00019946153 0.0001975687 0.00019251408 0.0002083018 -329.69333 0 273500 -329.69333 -329.69333 1.0492814e-05 1.2808741e-05 7.9751236e-06 1.0694575e-05 -329.69333 0 273600 -329.69333 -329.69333 1.4638571e-07 4.2237954e-07 -5.3335561e-07 5.501332e-07 -329.69333 0 273632 -329.69333 -329.69333 -5.7871917e-08 -8.3271748e-08 -7.1758394e-08 -1.858561e-08 -329.69333 0 Loop time of 0.942572 on 1 procs for 806 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.691913451 -329.69333121 -329.69333121 Force two-norm initial, final = 0.638809 1.39501e-10 Force max component initial, final = 0.616443 1.03432e-10 Final line search alpha, max atom move = 1 1.03432e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76489 | 0.76489 | 0.76489 | 0.0 | 81.15 Neigh | 0.066386 | 0.066386 | 0.066386 | 0.0 | 7.04 Comm | 0.020203 | 0.020203 | 0.020203 | 0.0 | 2.14 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.09016 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 273632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273632 -329.6699 -329.6699 110.93694 -5.3904249 5.559574 332.64168 -329.6699 0 273700 -329.67054 -329.67054 -2.7125942 -0.66218064 -0.72459576 -6.7510061 -329.67054 0 273800 -329.67055 -329.67055 -0.1189415 -0.0682514 -0.17094393 -0.11762916 -329.67055 0 273900 -329.67055 -329.67055 -0.15102656 -0.18585428 -0.098265985 -0.16895941 -329.67055 0 274000 -329.67055 -329.67055 0.066495513 0.11183697 -0.029887052 0.11753662 -329.67055 0 274100 -329.67055 -329.67055 -0.21237222 -0.19784757 -0.13926861 -0.30000049 -329.67055 0 274200 -329.67055 -329.67055 -0.1372701 -0.095376161 -0.16342593 -0.1530082 -329.67055 0 274300 -329.67055 -329.67055 -0.013828248 -0.034612179 -0.034633404 0.027760838 -329.67055 0 274400 -329.67055 -329.67055 -0.0086368483 -0.01064168 -0.0085638802 -0.0067049846 -329.67055 0 274500 -329.67055 -329.67055 4.0556674e-05 4.1353501e-05 6.6932988e-05 1.3383534e-05 -329.67055 0 274542 -329.67055 -329.67055 3.6254275e-05 1.7749991e-05 5.4410214e-05 3.660262e-05 -329.67055 0 Loop time of 0.753257 on 1 procs for 910 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.669901635 -329.670551334 -329.670551334 Force two-norm initial, final = 0.427062 9.0073e-08 Force max component initial, final = 0.413152 6.75868e-08 Final line search alpha, max atom move = 1 6.75868e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63613 | 0.63613 | 0.63613 | 0.0 | 84.45 Neigh | 0.023197 | 0.023197 | 0.023197 | 0.0 | 3.08 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 2.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.12 Other | | 0.07038 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 274542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274542 -329.65889 -329.65889 59.848312 12.199371 2.0438826 165.30168 -329.65889 0 274600 -329.65907 -329.65907 -0.86966594 -0.76855421 -1.0764642 -0.76397936 -329.65907 0 274700 -329.65907 -329.65907 0.78732827 0.21496693 0.85652294 1.2904949 -329.65907 0 274800 -329.65907 -329.65907 0.0050071103 0.015355087 0.0141119 -0.014445656 -329.65907 0 274900 -329.65907 -329.65907 0.0066165709 0.0079993335 0.0068380165 0.0050123625 -329.65907 0 274909 -329.65907 -329.65907 -2.6984391e-05 -0.0029908613 0.0030846712 -0.00017476309 -329.65907 0 Loop time of 0.307203 on 1 procs for 367 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658894086 -329.659067925 -329.659067925 Force two-norm initial, final = 0.213236 5.66958e-06 Force max component initial, final = 0.20533 3.8319e-06 Final line search alpha, max atom move = 1 3.8319e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25869 | 0.25869 | 0.25869 | 0.0 | 84.21 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 3.54 Comm | 0.008992 | 0.008992 | 0.008992 | 0.0 | 2.93 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.12 Other | | 0.02823 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 274909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274909 -329.65929 -329.65929 -2.3837065 0.3766141 -0.78149094 -6.7462426 -329.65929 0 275000 -329.6593 -329.6593 1.1212202 1.7182457 0.9737056 0.67170941 -329.6593 0 275100 -329.6593 -329.6593 0.97391418 0.98204918 1.6321172 0.30757616 -329.6593 0 275200 -329.6593 -329.6593 0.27158077 -0.078559881 0.13174106 0.76156114 -329.6593 0 275300 -329.6593 -329.6593 0.30435113 -0.13521374 0.85561663 0.19265051 -329.6593 0 275400 -329.6593 -329.6593 0.0032774191 0.0029052345 0.0079796523 -0.0010526295 -329.6593 0 275500 -329.6593 -329.6593 0.014310536 0.021970363 0.0070313519 0.013929893 -329.6593 0 275600 -329.6593 -329.6593 0.00042530127 0.0026640016 5.8295578e-05 -0.0014463934 -329.6593 0 275700 -329.6593 -329.6593 1.7074062e-05 1.7229288e-05 1.23327e-05 2.1660198e-05 -329.6593 0 275759 -329.6593 -329.6593 1.6515892e-07 9.3861498e-08 2.8775817e-08 3.7283944e-07 -329.6593 0 Loop time of 0.900418 on 1 procs for 850 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659287631 -329.659301488 -329.659301488 Force two-norm initial, final = 0.017687 4.80037e-10 Force max component initial, final = 0.00838034 4.6315e-10 Final line search alpha, max atom move = 1 4.6315e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77626 | 0.77626 | 0.77626 | 0.0 | 86.21 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.24 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 2.25 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.1007 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 275759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275759 -329.67103 -329.67103 -62.28046 -11.062635 -3.1790229 -172.59972 -329.67103 0 275800 -329.67122 -329.67122 -1.1860225 -4.9741534 2.5956359 -1.17955 -329.67122 0 275900 -329.67123 -329.67123 0.13513439 0.017724221 -1.1241862 1.5118651 -329.67123 0 276000 -329.67123 -329.67123 0.043355626 0.089154032 -0.014631142 0.055543988 -329.67123 0 276100 -329.67123 -329.67123 0.0077675594 0.02327781 -0.0099858909 0.01001076 -329.67123 0 276200 -329.67123 -329.67123 2.2933917e-05 0.00043837402 -0.00065505348 0.00028548121 -329.67123 0 276300 -329.67123 -329.67123 6.9189315e-06 7.8675854e-07 2.5547889e-05 -5.5778528e-06 -329.67123 0 276400 -329.67123 -329.67123 1.2580223e-07 1.8446486e-07 3.9482216e-07 -2.0188034e-07 -329.67123 0 276420 -329.67123 -329.67123 -3.7612131e-09 -4.1237872e-09 -1.4635886e-08 7.4760338e-09 -329.67123 0 Loop time of 0.544449 on 1 procs for 661 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671034611 -329.671226072 -329.671226072 Force two-norm initial, final = 0.222333 9.93506e-11 Force max component initial, final = 0.214407 2.71703e-11 Final line search alpha, max atom move = 1 2.71703e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45837 | 0.45837 | 0.45837 | 0.0 | 84.19 Neigh | 0.0078311 | 0.0078311 | 0.0078311 | 0.0 | 1.44 Comm | 0.015783 | 0.015783 | 0.015783 | 0.0 | 2.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.12 Other | | 0.06169 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 276420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276420 -329.69372 -329.69372 -107.6268 6.1147143 -5.4828458 -323.51228 -329.69372 0 276500 -329.69437 -329.69437 0.29205496 -4.2742349 3.9082716 1.2421281 -329.69437 0 276600 -329.69437 -329.69437 0.2099615 -0.95071412 1.3902435 0.19035513 -329.69437 0 276700 -329.69437 -329.69437 0.29092663 -0.17471517 0.77939322 0.26810184 -329.69437 0 276787 -329.69437 -329.69437 -0.043173429 -0.037783053 -0.044491858 -0.047245377 -329.69437 0 Loop time of 0.312405 on 1 procs for 367 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.69371645 -329.69437298 -329.69437298 Force two-norm initial, final = 0.415457 9.45192e-05 Force max component initial, final = 0.401851 5.86875e-05 Final line search alpha, max atom move = 1 5.86875e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24945 | 0.24945 | 0.24945 | 0.0 | 79.85 Neigh | 0.022606 | 0.022606 | 0.022606 | 0.0 | 7.24 Comm | 0.010323 | 0.010323 | 0.010323 | 0.0 | 3.30 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.12 Other | | 0.02959 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 276787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276787 -329.72667 -329.72667 -145.25434 37.506647 -8.697413 -464.57224 -329.72667 0 276800 -329.72791 -329.72791 -40.327255 -0.64449485 -18.615111 -101.72216 -329.72791 0 276900 -329.72805 -329.72805 4.056879 2.6076004 6.1634937 3.3995429 -329.72805 0 277000 -329.72805 -329.72805 -1.3039993 -2.8957608 -0.21462324 -0.80161397 -329.72805 0 277100 -329.72805 -329.72805 -0.34082761 0.36867567 -0.83903864 -0.55211985 -329.72805 0 277200 -329.72805 -329.72805 -0.025590645 -0.019930778 -0.024167434 -0.032673723 -329.72805 0 277300 -329.72805 -329.72805 0.00052111993 0.00012949548 0.00066563727 0.00076822703 -329.72805 0 277329 -329.72805 -329.72805 -0.0036933291 -0.0018814869 -0.0013249826 -0.0078735176 -329.72805 0 Loop time of 0.578772 on 1 procs for 542 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 = -329.726674746 -329.728050109 -329.728050109 Force two-norm initial, final = 0.598171 1.02174e-05 Force max component initial, final = 0.577011 9.77972e-06 Final line search alpha, max atom move = 1 9.77972e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41198 | 0.41198 | 0.41198 | 0.0 | 71.18 Neigh | 0.064647 | 0.064647 | 0.064647 | 0.0 | 11.17 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 2.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.08711 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 277329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277329 -329.7695 -329.7695 -188.36825 54.843066 -14.713075 -605.23474 -329.7695 0 277400 -329.77186 -329.77186 13.457888 8.0048114 18.451483 13.91737 -329.77186 0 277500 -329.77188 -329.77188 0.063055759 0.95513756 0.46486598 -1.2308363 -329.77188 0 277600 -329.77188 -329.77188 0.68736982 0.047739775 1.3017805 0.71258918 -329.77188 0 277700 -329.77188 -329.77188 -0.088296802 0.021978543 -0.13575471 -0.15111424 -329.77188 0 277800 -329.77188 -329.77188 0.00068848074 0.00055537176 0.0016508083 -0.00014073784 -329.77188 0 277900 -329.77188 -329.77188 3.7633605e-07 2.5484238e-06 -5.7722851e-06 4.3528694e-06 -329.77188 0 278000 -329.77188 -329.77188 -1.0912182e-08 1.4409602e-07 1.4464249e-08 -1.9129681e-07 -329.77188 0 278023 -329.77188 -329.77188 1.0271696e-09 1.1761724e-08 2.7569659e-10 -8.9559116e-09 -329.77188 0 Loop time of 0.596563 on 1 procs for 694 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 = -329.76949804 -329.771884435 -329.771884435 Force two-norm initial, final = 0.779746 2.07504e-11 Force max component initial, final = 0.751617 1.46025e-11 Final line search alpha, max atom move = 1 1.46025e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47574 | 0.47574 | 0.47574 | 0.0 | 79.75 Neigh | 0.044504 | 0.044504 | 0.044504 | 0.0 | 7.46 Comm | 0.01942 | 0.01942 | 0.01942 | 0.0 | 3.26 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.05607 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 101 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 : 278023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278023 -329.82237 -329.82237 -241.35604 49.086853 -25.04028 -748.11469 -329.82237 0 278100 -329.82605 -329.82605 -18.645816 -21.692672 -38.34817 4.103395 -329.82605 0 278200 -329.8261 -329.8261 -3.0376398 -3.0890158 -2.4586294 -3.5652742 -329.8261 0 278300 -329.8261 -329.8261 0.39162796 0.50405249 0.32643149 0.3443999 -329.8261 0 278400 -329.8261 -329.8261 0.0018033728 0.0020754585 0.0021258591 0.0012088008 -329.8261 0 278500 -329.8261 -329.8261 9.1721781e-06 1.670403e-05 1.7428882e-05 -6.6163773e-06 -329.8261 0 278600 -329.8261 -329.8261 3.8785802e-08 5.7260689e-08 -1.0300157e-07 1.6209829e-07 -329.8261 0 278617 -329.8261 -329.8261 -2.5721475e-08 9.5961064e-09 -3.0340113e-08 -5.6420419e-08 -329.8261 0 Loop time of 0.510666 on 1 procs for 594 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 = -329.822369132 -329.826101341 -329.826101341 Force two-norm initial, final = 0.961953 8.83923e-11 Force max component initial, final = 0.928891 7.00615e-11 Final line search alpha, max atom move = 1 7.00615e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39791 | 0.39791 | 0.39791 | 0.0 | 77.92 Neigh | 0.031826 | 0.031826 | 0.031826 | 0.0 | 6.23 Comm | 0.015986 | 0.015986 | 0.015986 | 0.0 | 3.13 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.06425 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278617 -329.88588 -329.88588 -297.32748 30.724617 -37.772663 -884.93441 -329.88588 0 278700 -329.8912 -329.8912 -5.3732893 0.15510945 -12.138737 -4.13624 -329.8912 0 278800 -329.89123 -329.89123 -0.07273617 1.7859649 -1.4796474 -0.52452594 -329.89123 0 278900 -329.89124 -329.89124 -0.36957145 1.2572802 -2.2153626 -0.15063193 -329.89124 0 279000 -329.89124 -329.89124 -1.0434178 -0.97284277 -2.3740647 0.21665425 -329.89124 0 279100 -329.89124 -329.89124 -0.30994669 -0.11135573 -1.0851461 0.26666175 -329.89124 0 279200 -329.89124 -329.89124 -0.045358855 -0.064936013 -0.089106317 0.017965765 -329.89124 0 279300 -329.89124 -329.89124 -0.032592205 -0.011102486 -0.062465194 -0.024208934 -329.89124 0 279400 -329.89124 -329.89124 -0.0011278859 -0.0073881321 0.0097333714 -0.005728897 -329.89124 0 279500 -329.89124 -329.89124 -1.3887891e-06 -1.152261e-05 9.4709855e-06 -2.1147429e-06 -329.89124 0 279523 -329.89124 -329.89124 1.0853503e-05 -1.0286461e-05 4.7565892e-06 3.8090382e-05 -329.89124 0 Loop time of 0.884964 on 1 procs for 906 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 = -329.885877867 -329.891235987 -329.891235987 Force two-norm initial, final = 1.13637 5.92933e-08 Force max component initial, final = 1.09852 4.72897e-08 Final line search alpha, max atom move = 1 4.72897e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72337 | 0.72337 | 0.72337 | 0.0 | 81.74 Neigh | 0.037897 | 0.037897 | 0.037897 | 0.0 | 4.28 Comm | 0.035752 | 0.035752 | 0.035752 | 0.0 | 4.04 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.08687 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279523 -329.96017 -329.96017 -341.47742 18.161364 -46.577899 -996.01572 -329.96017 0 279600 -329.96709 -329.96709 -2.8438663 -7.4751705 -3.7116591 2.6552308 -329.96709 0 279700 -329.96718 -329.96718 5.2781251 8.2779471 2.5859623 4.9704657 -329.96718 0 279800 -329.96718 -329.96718 0.0061489039 0.42706712 -0.41369146 0.005071057 -329.96718 0 279900 -329.96718 -329.96718 -0.021161922 -0.030081633 -0.01796241 -0.015441723 -329.96718 0 280000 -329.96718 -329.96718 -0.00049003241 -0.00030700527 -0.00088271058 -0.00028038138 -329.96718 0 280100 -329.96718 -329.96718 -5.1247025e-06 9.761465e-06 -1.0124508e-05 -1.5011064e-05 -329.96718 0 280200 -329.96718 -329.96718 -2.0736667e-07 -2.2839343e-07 -1.9732978e-07 -1.9637681e-07 -329.96718 0 280242 -329.96718 -329.96718 -1.1248174e-09 6.9372344e-09 -2.0664992e-09 -8.2451875e-09 -329.96718 0 Loop time of 0.95918 on 1 procs for 719 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.960168532 -329.967178381 -329.967178381 Force two-norm initial, final = 1.27912 2.33418e-11 Force max component initial, final = 1.23606 1.02339e-11 Final line search alpha, max atom move = 1 1.02339e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79214 | 0.79214 | 0.79214 | 0.0 | 82.59 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 3.46 Comm | 0.065452 | 0.065452 | 0.065452 | 0.0 | 6.82 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.08 Other | | 0.06758 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 280242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280242 -330.04363 -330.04363 -364.16625 16.176793 -46.96791 -1061.7076 -330.04363 0 280300 -330.05182 -330.05182 -7.026142 -22.14818 -2.630281 3.7000346 -330.05182 0 280400 -330.05196 -330.05196 -3.3101843 -2.573757 -2.9342222 -4.4225736 -330.05196 0 280500 -330.05196 -330.05196 -1.1054929 -0.76155058 -1.4611657 -1.0937623 -330.05196 0 280600 -330.05197 -330.05197 -2.3694393 -0.69758314 -4.2570489 -2.1536858 -330.05197 0 280700 -330.05197 -330.05197 -0.25300822 -0.37497831 -0.49474568 0.11069934 -330.05197 0 280800 -330.05197 -330.05197 0.65332337 0.69920034 0.80962447 0.45114531 -330.05197 0 280900 -330.05197 -330.05197 -0.067841576 -0.10187868 -0.079168246 -0.0224778 -330.05197 0 281000 -330.05197 -330.05197 -0.0011228048 -0.004371243 -0.042329179 0.043332007 -330.05197 0 281094 -330.05197 -330.05197 -0.0006717817 -0.00066318468 -0.0005739922 -0.00077816821 -330.05197 0 Loop time of 0.929553 on 1 procs for 852 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.043634535 -330.051967236 -330.051967236 Force two-norm initial, final = 1.36475 1.45756e-06 Force max component initial, final = 1.31716 9.65583e-07 Final line search alpha, max atom move = 1 9.65583e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78316 | 0.78316 | 0.78316 | 0.0 | 84.25 Neigh | 0.042574 | 0.042574 | 0.042574 | 0.0 | 4.58 Comm | 0.033631 | 0.033631 | 0.033631 | 0.0 | 3.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.06916 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 92 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 : 281094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281094 -330.13241 -330.13241 -370.95315 6.0304992 -41.686652 -1077.2033 -330.13241 0 281100 -330.1395 -330.1395 271.89887 60.474026 309.95041 445.27219 -330.1395 0 281200 -330.14151 -330.14151 21.269624 17.879685 25.630986 20.298201 -330.14151 0 281300 -330.14152 -330.14152 -1.0034924 -0.9549747 -1.1351285 -0.92037398 -330.14152 0 281400 -330.14152 -330.14152 -0.081610235 -0.20464022 -0.15058497 0.11039449 -330.14152 0 281500 -330.14152 -330.14152 0.0037046994 -0.019150492 0.030598721 -0.00033413073 -330.14152 0 281600 -330.14152 -330.14152 -0.00037547946 2.2182743e-06 -0.00057828999 -0.00055036666 -330.14152 0 281700 -330.14152 -330.14152 -1.6358155e-05 -1.7238967e-05 -1.5992749e-05 -1.5842748e-05 -330.14152 0 281800 -330.14152 -330.14152 -4.2926932e-07 -4.4850991e-07 -3.8219297e-07 -4.5710508e-07 -330.14152 0 281878 -330.14152 -330.14152 1.070153e-08 1.1398569e-08 1.2930883e-08 7.775139e-09 -330.14152 0 Loop time of 0.636309 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.132409208 -330.141523172 -330.141523172 Force two-norm initial, final = 1.38661 2.89936e-11 Force max component initial, final = 1.33594 1.6032e-11 Final line search alpha, max atom move = 1 1.6032e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51105 | 0.51105 | 0.51105 | 0.0 | 80.31 Neigh | 0.044101 | 0.044101 | 0.044101 | 0.0 | 6.93 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 3.26 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.11 Other | | 0.05956 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 116 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 : 281878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281878 -330.22105 -330.22105 -367.99411 -26.618351 -33.356151 -1044.0078 -330.22105 0 281900 -330.22963 -330.22963 -80.896301 -111.41878 -52.903777 -78.366345 -330.22963 0 282000 -330.23024 -330.23024 7.0900576 16.307967 3.7353094 1.2268967 -330.23024 0 282100 -330.23026 -330.23026 -0.086193119 -1.0154348 0.35064947 0.40620597 -330.23026 0 282200 -330.23026 -330.23026 -0.48211122 -0.26901792 -0.16670317 -1.0106126 -330.23026 0 282300 -330.23026 -330.23026 0.020830601 0.011265919 0.0031753049 0.048050579 -330.23026 0 282400 -330.23026 -330.23026 -0.0012315324 -0.00090119171 -0.0024323406 -0.00036106484 -330.23026 0 282500 -330.23026 -330.23026 5.7078222e-05 -0.00098377832 0.0016408958 -0.00048588278 -330.23026 0 282573 -330.23026 -330.23026 0.0020282359 0.0020636212 0.0021739742 0.0018471122 -330.23026 0 Loop time of 0.702187 on 1 procs for 695 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.221052613 -330.230261054 -330.230261054 Force two-norm initial, final = 1.34644 4.37487e-06 Force max component initial, final = 1.29435 2.69445e-06 Final line search alpha, max atom move = 1 2.69445e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51467 | 0.51467 | 0.51467 | 0.0 | 73.30 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 16.31 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.62 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.09 Other | | 0.05379 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 282573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282573 -330.30312 -330.30312 -347.96816 -74.142316 -18.374065 -951.38809 -330.30312 0 282600 -330.31103 -330.31103 32.167769 -69.907192 100.55295 65.857551 -330.31103 0 282700 -330.31143 -330.31143 -3.4945187 -6.1271893 -2.4349612 -1.9214055 -330.31143 0 282800 -330.31144 -330.31144 1.0986784 1.3821688 -0.1941334 2.108 -330.31144 0 282900 -330.31144 -330.31144 1.0211914 0.3942844 2.3645696 0.30472013 -330.31144 0 283000 -330.31145 -330.31145 0.40941717 0.34567447 0.47910992 0.4034671 -330.31145 0 283100 -330.31145 -330.31145 0.0016394371 -0.0011783041 -0.0029326915 0.0090293068 -330.31145 0 283183 -330.31145 -330.31145 0.022258735 0.011928181 0.038111102 0.016736922 -330.31145 0 Loop time of 0.504453 on 1 procs for 610 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303117786 -330.311445557 -330.311445557 Force two-norm initial, final = 1.23168 5.45735e-05 Force max component initial, final = 1.17915 4.72196e-05 Final line search alpha, max atom move = 1 4.72196e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40602 | 0.40602 | 0.40602 | 0.0 | 80.49 Neigh | 0.039162 | 0.039162 | 0.039162 | 0.0 | 7.76 Comm | 0.015653 | 0.015653 | 0.015653 | 0.0 | 3.10 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.11 Other | | 0.04294 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283183 -330.37113 -330.37113 -291.61635 -114.50648 10.43317 -770.77574 -330.37113 0 283200 -330.37662 -330.37662 -68.828628 98.684947 -229.94629 -75.224543 -330.37662 0 283300 -330.37723 -330.37723 -7.1102182 -11.981752 -2.0083652 -7.3405375 -330.37723 0 283400 -330.37726 -330.37726 1.4683335 2.5558678 3.0668608 -1.217728 -330.37726 0 283500 -330.37726 -330.37726 0.20740328 -0.012002748 0.28595466 0.34825793 -330.37726 0 283600 -330.37726 -330.37726 -0.084873776 -0.046498761 -0.096414038 -0.11170853 -330.37726 0 283700 -330.37726 -330.37726 -0.00073979928 -0.0032137982 -0.0021917488 0.0031861492 -330.37726 0 283800 -330.37726 -330.37726 0.0032499905 0.0037407767 0.0015118811 0.0044973138 -330.37726 0 283900 -330.37726 -330.37726 1.2497516e-06 4.1368368e-05 -3.2222425e-05 -5.3966884e-06 -330.37726 0 284000 -330.37726 -330.37726 2.7312249e-09 1.9368745e-09 2.663967e-09 3.592833e-09 -330.37726 0 284043 -330.37726 -330.37726 4.9995606e-10 3.4842649e-12 -9.0478852e-11 1.5868628e-09 -330.37726 0 Loop time of 0.761488 on 1 procs for 860 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371129914 -330.377257202 -330.377257202 Force two-norm initial, final = 1.00658 5.03498e-12 Force max component initial, final = 0.955017 1.96659e-12 Final line search alpha, max atom move = 1 1.96659e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62615 | 0.62615 | 0.62615 | 0.0 | 82.23 Neigh | 0.040963 | 0.040963 | 0.040963 | 0.0 | 5.38 Comm | 0.031606 | 0.031606 | 0.031606 | 0.0 | 4.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.10 Other | | 0.06181 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 284043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284043 -330.41742 -330.41742 -182.87932 -126.55512 53.59261 -475.67544 -330.41742 0 284100 -330.42009 -330.42009 -1.5946015 -3.8834013 -2.7812295 1.8808262 -330.42009 0 284200 -330.42017 -330.42017 1.9046462 1.6528147 2.5434144 1.5177095 -330.42017 0 284300 -330.42017 -330.42017 0.55928264 1.2555131 0.48890452 -0.066569718 -330.42017 0 284400 -330.42017 -330.42017 -0.25914495 0.69963115 0.29511293 -1.7721789 -330.42017 0 284500 -330.42017 -330.42017 -0.093030006 -0.29119522 0.19528707 -0.18318187 -330.42017 0 284600 -330.42017 -330.42017 -0.03793831 0.07874447 -0.098704105 -0.093855294 -330.42017 0 284700 -330.42017 -330.42017 -0.030255724 -0.047939245 -0.031222818 -0.01160511 -330.42017 0 284701 -330.42017 -330.42017 0.0078149789 0.0090977059 0.017169603 -0.002822372 -330.42017 0 Loop time of 0.571385 on 1 procs for 658 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 = -330.417415041 -330.42017032 -330.42017032 Force two-norm initial, final = 0.639798 4.51665e-05 Force max component initial, final = 0.589224 2.12613e-05 Final line search alpha, max atom move = 1 2.12613e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47536 | 0.47536 | 0.47536 | 0.0 | 83.19 Neigh | 0.026059 | 0.026059 | 0.026059 | 0.0 | 4.56 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.02 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.05189 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 284701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284701 -330.43684 -330.43684 -32.777918 -111.72899 107.70276 -94.307525 -330.43684 0 284800 -330.43712 -330.43712 -1.2193102 -2.0703088 -0.61793465 -0.96968716 -330.43712 0 284900 -330.43713 -330.43713 -0.579482 -1.2569725 -0.33302773 -0.14844574 -330.43713 0 285000 -330.43713 -330.43713 -0.49828608 -0.93297596 -0.77762916 0.21574687 -330.43713 0 285100 -330.43713 -330.43713 -0.017590969 -0.024099275 0.0085670785 -0.037240709 -330.43713 0 285200 -330.43713 -330.43713 0.0015164714 -0.0086785363 -0.034865088 0.048093039 -330.43713 0 285300 -330.43713 -330.43713 -0.024580034 -0.022052605 -0.02770438 -0.023983115 -330.43713 0 285400 -330.43713 -330.43713 0.0017113852 -0.014517701 -0.037361745 0.057013602 -330.43713 0 285500 -330.43713 -330.43713 2.5448774e-05 2.0758763e-05 2.6751318e-05 2.883624e-05 -330.43713 0 285600 -330.43713 -330.43713 -3.9219598e-08 -8.8040552e-08 3.1350572e-08 -6.0968813e-08 -330.43713 0 285624 -330.43713 -330.43713 -1.9132879e-09 6.1388049e-09 -1.2385864e-08 5.0719506e-10 -330.43713 0 Loop time of 0.667151 on 1 procs for 923 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 = -330.436840765 -330.437128893 -330.437128893 Force two-norm initial, final = 0.232472 2.07141e-11 Force max component initial, final = 0.138375 1.53368e-11 Final line search alpha, max atom move = 1 1.53368e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56824 | 0.56824 | 0.56824 | 0.0 | 85.17 Neigh | 0.015389 | 0.015389 | 0.015389 | 0.0 | 2.31 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.94 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.12 Other | | 0.06294 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 285624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285624 -330.42842 -330.42842 120.77172 -108.74812 173.0918 297.97148 -330.42842 0 285700 -330.42925 -330.42925 4.1517852 4.6468864 8.7956809 -0.98721184 -330.42925 0 285800 -330.42926 -330.42926 0.69345119 -0.020234645 0.14175229 1.9588359 -330.42926 0 285900 -330.42926 -330.42926 0.083756284 0.070372732 -0.0084697712 0.18936589 -330.42926 0 286000 -330.42926 -330.42926 -0.094516048 0.025149261 -0.12119219 -0.18750522 -330.42926 0 286100 -330.42926 -330.42926 -0.086879136 -0.1701997 -0.16973306 0.079295346 -330.42926 0 286200 -330.42926 -330.42926 -0.00040902822 0.0018341916 0.0019562372 -0.0050175135 -330.42926 0 286300 -330.42926 -330.42926 0.00024266582 0.0019023413 0.00035973664 -0.0015340805 -330.42926 0 286400 -330.42926 -330.42926 4.3110868e-09 9.6376976e-09 4.4796399e-09 -1.1840771e-09 -330.42926 0 286462 -330.42926 -330.42926 8.6805671e-08 8.0807699e-08 6.1130724e-08 1.1847859e-07 -330.42926 0 Loop time of 0.645803 on 1 procs for 838 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 = -330.428416353 -330.429263811 -330.429263811 Force two-norm initial, final = 0.461586 1.93956e-10 Force max component initial, final = 0.369021 1.46718e-10 Final line search alpha, max atom move = 1 1.46718e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54661 | 0.54661 | 0.54661 | 0.0 | 84.64 Neigh | 0.019199 | 0.019199 | 0.019199 | 0.0 | 2.97 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.04 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.13 Other | | 0.05943 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 286462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286462 -330.3983 -330.3983 206.73583 -129.79809 207.32857 542.67701 -330.3983 0 286500 -330.4006 -330.4006 -20.054859 -18.343839 -8.9565732 -32.864166 -330.4006 0 286600 -330.40069 -330.40069 -1.3298382 -0.29470476 -0.87747768 -2.8173321 -330.40069 0 286700 -330.40069 -330.40069 -0.29729483 -0.29328201 0.50052004 -1.0991225 -330.40069 0 286800 -330.40069 -330.40069 -0.1845222 -0.15097116 0.095129711 -0.49772516 -330.40069 0 286900 -330.40069 -330.40069 0.20191813 0.15869833 0.30750476 0.1395513 -330.40069 0 287000 -330.40069 -330.40069 0.0011895957 -0.0001853179 0.0040631214 -0.00030901631 -330.40069 0 287100 -330.40069 -330.40069 0.00010193765 0.0002122818 -0.00032463047 0.00041816161 -330.40069 0 287200 -330.40069 -330.40069 1.2840752e-07 2.2302544e-06 -1.7718098e-06 -7.3221993e-08 -330.40069 0 287205 -330.40069 -330.40069 3.4192123e-07 1.0264795e-06 1.8049967e-07 -1.8121548e-07 -330.40069 0 Loop time of 0.571617 on 1 procs for 743 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 = -330.398300629 -330.400689038 -330.400689038 Force two-norm initial, final = 0.763866 2.3554e-08 Force max component initial, final = 0.672136 5.53248e-09 Final line search alpha, max atom move = 1 5.53248e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47965 | 0.47965 | 0.47965 | 0.0 | 83.91 Neigh | 0.021977 | 0.021977 | 0.021977 | 0.0 | 3.84 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 3.01 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.05196 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 287205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287205 -330.35636 -330.35636 193.50135 47.024818 0.29506916 533.18415 -330.35636 0 287300 -330.35859 -330.35859 -4.1130136 0.18210031 -5.469599 -7.0515422 -330.35859 0 287400 -330.3586 -330.3586 0.12460619 -0.12643503 1.4860244 -0.98577082 -330.3586 0 287500 -330.3586 -330.3586 0.39075876 0.085558604 0.59346772 0.49324996 -330.3586 0 287600 -330.3586 -330.3586 0.0055734516 0.018687318 -0.0017463725 -0.0002205907 -330.3586 0 287653 -330.3586 -330.3586 -0.0033081472 -0.0027206627 -0.0030227224 -0.0041810564 -330.3586 0 Loop time of 0.348108 on 1 procs for 448 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 = -330.356361558 -330.358597654 -330.358597654 Force two-norm initial, final = 0.691963 7.53224e-06 Force max component initial, final = 0.660471 5.17848e-06 Final line search alpha, max atom move = 1 5.17848e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27807 | 0.27807 | 0.27807 | 0.0 | 79.88 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 7.35 Comm | 0.012047 | 0.012047 | 0.012047 | 0.0 | 3.46 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.12 Other | | 0.03194 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 287653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287653 -330.30663 -330.30663 259.24239 -137.76938 189.40328 726.09326 -330.30663 0 287700 -330.31041 -330.31041 0.80960087 3.249795 -0.37708864 -0.44390378 -330.31041 0 287800 -330.31053 -330.31053 1.1468066 2.7467482 0.95697533 -0.2633038 -330.31053 0 287900 -330.31053 -330.31053 0.084534704 0.20617722 -0.17127105 0.21869794 -330.31053 0 288000 -330.31053 -330.31053 -0.0043146659 -0.042625532 0.23738072 -0.20769918 -330.31053 0 288100 -330.31053 -330.31053 0.017668816 -0.027695055 0.054995019 0.025706483 -330.31053 0 288200 -330.31053 -330.31053 0.1152723 0.15939648 0.11080937 0.075611039 -330.31053 0 288300 -330.31053 -330.31053 0.018244269 0.0071022043 0.046075314 0.0015552905 -330.31053 0 288312 -330.31053 -330.31053 0.008469363 0.037031352 0.01229844 -0.023921702 -330.31053 0 Loop time of 0.503618 on 1 procs for 659 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 = -330.306630925 -330.310527773 -330.310527773 Force two-norm initial, final = 0.981454 5.83872e-05 Force max component initial, final = 0.89955 4.58992e-05 Final line search alpha, max atom move = 1 4.58992e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41683 | 0.41683 | 0.41683 | 0.0 | 82.77 Neigh | 0.023588 | 0.023588 | 0.023588 | 0.0 | 4.68 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 3.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.13 Other | | 0.04679 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 288312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288312 -330.25354 -330.25354 256.06226 -142.07466 177.92406 732.33738 -330.25354 0 288400 -330.25736 -330.25736 8.7388286 2.5545688 22.665881 0.99603598 -330.25736 0 288500 -330.25738 -330.25738 -0.4315471 1.5668271 1.1530734 -4.0145418 -330.25738 0 288600 -330.25738 -330.25738 -0.082950053 -0.21635964 -0.097660768 0.065170246 -330.25738 0 288700 -330.25738 -330.25738 -0.051152327 -0.067665772 -0.032152229 -0.05363898 -330.25738 0 288800 -330.25738 -330.25738 -1.3751737e-06 -2.5091163e-06 -4.4983468e-06 2.881942e-06 -330.25738 0 288883 -330.25738 -330.25738 3.5166174e-08 -8.2406777e-09 2.452624e-09 1.1128658e-07 -330.25738 0 Loop time of 0.426492 on 1 procs for 571 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 = -330.253537436 -330.257379701 -330.257379701 Force two-norm initial, final = 0.986428 1.63068e-10 Force max component initial, final = 0.907442 1.37872e-10 Final line search alpha, max atom move = 1 1.37872e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35264 | 0.35264 | 0.35264 | 0.0 | 82.68 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 4.85 Comm | 0.013336 | 0.013336 | 0.013336 | 0.0 | 3.13 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.03921 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 288883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288883 -330.20126 -330.20126 240.3716 -125.14278 159.20858 687.04899 -330.20126 0 288900 -330.20429 -330.20429 38.09398 199.07025 -23.803228 -60.985083 -330.20429 0 289000 -330.20456 -330.20456 0.42386533 0.37630684 2.7796164 -1.8843273 -330.20456 0 289100 -330.20457 -330.20457 -0.0021514336 -0.049011888 -0.095455831 0.13801342 -330.20457 0 289200 -330.20457 -330.20457 0.46246551 0.2585986 0.63006625 0.49873169 -330.20457 0 289300 -330.20457 -330.20457 9.9472928e-06 0.001054313 -0.0015881491 0.00056367801 -330.20457 0 289400 -330.20457 -330.20457 -6.815258e-09 -2.8251432e-08 -1.796252e-08 2.5768177e-08 -330.20457 0 289453 -330.20457 -330.20457 -1.281178e-07 -1.6981249e-07 -1.5200334e-07 -6.2537583e-08 -330.20457 0 Loop time of 0.50414 on 1 procs for 570 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 = -330.201261689 -330.204565436 -330.204565436 Force two-norm initial, final = 0.92115 2.93194e-10 Force max component initial, final = 0.851472 2.10532e-10 Final line search alpha, max atom move = 1 2.10532e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40936 | 0.40936 | 0.40936 | 0.0 | 81.20 Neigh | 0.024395 | 0.024395 | 0.024395 | 0.0 | 4.84 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 2.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.11 Other | | 0.05504 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 289453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289453 -330.15382 -330.15382 217.16736 -89.914458 136.48007 604.93645 -330.15382 0 289500 -330.15629 -330.15629 -19.733207 -5.5339112 -20.773526 -32.892183 -330.15629 0 289600 -330.15635 -330.15635 -1.2960783 -0.73046228 -1.7932632 -1.3645093 -330.15635 0 289700 -330.15635 -330.15635 -1.2023461 -2.169037 -0.69964316 -0.73835808 -330.15635 0 289800 -330.15635 -330.15635 0.2816278 0.35227744 0.30688502 0.18572095 -330.15635 0 289900 -330.15635 -330.15635 0.0054994538 0.016864406 -0.0075328727 0.0071668281 -330.15635 0 290000 -330.15635 -330.15635 1.990768e-05 5.4013336e-05 -1.200129e-05 1.7710994e-05 -330.15635 0 290100 -330.15635 -330.15635 -1.667918e-08 5.1900975e-08 2.0091962e-07 -3.0285814e-07 -330.15635 0 290118 -330.15635 -330.15635 1.5124493e-07 1.4329006e-07 1.4630187e-07 1.6414287e-07 -330.15635 0 Loop time of 0.688786 on 1 procs for 665 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 = -330.153824425 -330.156348088 -330.156348088 Force two-norm initial, final = 0.805918 3.26101e-10 Force max component initial, final = 0.749834 2.03438e-10 Final line search alpha, max atom move = 1 2.03438e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58907 | 0.58907 | 0.58907 | 0.0 | 85.52 Neigh | 0.016819 | 0.016819 | 0.016819 | 0.0 | 2.44 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 2.26 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.06655 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 290118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290118 -330.11415 -330.11415 184.99188 -50.192962 109.48526 495.68334 -330.11415 0 290200 -330.11582 -330.11582 1.916384 4.8511276 -0.55263401 1.4506583 -330.11582 0 290300 -330.11583 -330.11583 0.66770508 0.53556874 0.66594493 0.80160156 -330.11583 0 290400 -330.11583 -330.11583 0.4014803 0.39289225 0.21615547 0.59539319 -330.11583 0 290500 -330.11583 -330.11583 -0.034764735 -0.046358664 -0.024098988 -0.033836553 -330.11583 0 290600 -330.11583 -330.11583 -0.0016109074 0.0049428009 -0.0004157637 -0.0093597593 -330.11583 0 290700 -330.11583 -330.11583 -0.00020692667 -0.000215456 -0.00018667768 -0.00021864632 -330.11583 0 290800 -330.11583 -330.11583 -6.7457597e-07 -1.7365697e-07 -1.19574e-06 -6.5433092e-07 -330.11583 0 290857 -330.11583 -330.11583 6.3853963e-07 1.0856994e-06 5.1833855e-08 7.7808569e-07 -330.11583 0 Loop time of 0.961275 on 1 procs for 739 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114147928 -330.11583076 -330.11583076 Force two-norm initial, final = 0.656156 1.66166e-09 Force max component initial, final = 0.614509 1.34627e-09 Final line search alpha, max atom move = 1 1.34627e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76921 | 0.76921 | 0.76921 | 0.0 | 80.02 Neigh | 0.054103 | 0.054103 | 0.054103 | 0.0 | 5.63 Comm | 0.055877 | 0.055877 | 0.055877 | 0.0 | 5.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.08 Other | | 0.08114 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 290857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290857 -330.08405 -330.08405 142.86887 -17.332978 78.374919 367.56466 -330.08405 0 290900 -330.08493 -330.08493 -7.4783066 7.1544485 -20.152641 -9.4367273 -330.08493 0 291000 -330.08497 -330.08497 0.07277257 0.62690032 -0.42707249 0.018489884 -330.08497 0 291100 -330.08497 -330.08497 0.011370046 0.11789911 0.05386874 -0.13765771 -330.08497 0 291200 -330.08497 -330.08497 0.10333109 0.042019761 0.11495977 0.15301374 -330.08497 0 291300 -330.08497 -330.08497 0.0082667043 0.012621595 0.0026338774 0.0095446409 -330.08497 0 291400 -330.08497 -330.08497 0.0045357496 0.0050713294 0.005498158 0.0030377615 -330.08497 0 291500 -330.08497 -330.08497 2.9044429e-05 1.3817059e-05 -1.7788908e-05 9.1105137e-05 -330.08497 0 291600 -330.08497 -330.08497 2.9496972e-08 2.27652e-07 -2.0490903e-07 6.5747943e-08 -330.08497 0 291688 -330.08497 -330.08497 -2.5903678e-08 3.7733497e-09 -8.7776917e-08 6.292532e-09 -330.08497 0 Loop time of 0.676493 on 1 procs for 831 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 = -330.084047489 -330.084973098 -330.084973098 Force two-norm initial, final = 0.48398 1.10909e-10 Force max component initial, final = 0.455742 1.08846e-10 Final line search alpha, max atom move = 1 1.08846e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55841 | 0.55841 | 0.55841 | 0.0 | 82.55 Neigh | 0.031142 | 0.031142 | 0.031142 | 0.0 | 4.60 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 3.13 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.06476 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291688 -330.06464 -330.06464 92.670915 4.043534 45.884249 228.08496 -330.06464 0 291700 -330.06496 -330.06496 1.6012044 4.0706708 7.1624903 -6.4295479 -330.06496 0 291800 -330.065 -330.065 -0.1484147 0.12654235 -0.31932422 -0.25246222 -330.065 0 291900 -330.065 -330.065 0.26335486 -0.23400366 0.062142756 0.96192549 -330.065 0 292000 -330.065 -330.065 0.038160323 0.019027499 0.022724094 0.072729375 -330.065 0 292100 -330.065 -330.065 6.6811669e-05 0.00027276366 8.5584385e-05 -0.00015791304 -330.065 0 292200 -330.065 -330.065 9.1466654e-05 -4.1139011e-05 4.5439213e-05 0.00027009976 -330.065 0 292300 -330.065 -330.065 3.3617744e-07 5.4476853e-08 1.386646e-06 -4.325905e-07 -330.065 0 292400 -330.065 -330.065 -5.458258e-08 -4.4014068e-08 -4.9378168e-08 -7.0355506e-08 -330.065 0 292410 -330.065 -330.065 -9.4175125e-10 7.9459651e-09 5.3351147e-10 -1.130473e-08 -330.065 0 Loop time of 0.629745 on 1 procs for 722 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 = -330.064641114 -330.06500103 -330.06500103 Force two-norm initial, final = 0.299312 2.02418e-11 Force max component initial, final = 0.282834 1.40181e-11 Final line search alpha, max atom move = 1 1.40181e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50301 | 0.50301 | 0.50301 | 0.0 | 79.88 Neigh | 0.01194 | 0.01194 | 0.01194 | 0.0 | 1.90 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.83 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.12 Other | | 0.0961 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 292410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292410 -330.05663 -330.05663 32.861855 4.1511466 13.900296 80.534121 -330.05663 0 292500 -330.05668 -330.05668 0.43686971 0.35269498 0.40312744 0.5547867 -330.05668 0 292600 -330.05668 -330.05668 0.29276387 0.093147375 0.34007393 0.44507031 -330.05668 0 292700 -330.05668 -330.05668 0.12355436 0.24490553 0.039843688 0.085913855 -330.05668 0 292800 -330.05668 -330.05668 -0.0083815232 -0.0085192875 -0.0082950721 -0.00833021 -330.05668 0 292900 -330.05668 -330.05668 -0.00064328805 0.0012109469 -0.003111782 -2.9029066e-05 -330.05668 0 293000 -330.05668 -330.05668 -4.1074061e-07 -1.4725607e-06 -6.6694882e-07 9.072877e-07 -330.05668 0 293100 -330.05668 -330.05668 -5.2948043e-08 -9.7745894e-07 5.7510904e-07 2.4350577e-07 -330.05668 0 293147 -330.05668 -330.05668 1.3123042e-08 1.8257791e-07 -2.6486674e-07 1.2165796e-07 -330.05668 0 Loop time of 0.600757 on 1 procs for 737 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 = -330.056631761 -330.056683831 -330.056683831 Force two-norm initial, final = 0.105721 4.47331e-10 Force max component initial, final = 0.0998728 3.2848e-10 Final line search alpha, max atom move = 1 3.2848e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51216 | 0.51216 | 0.51216 | 0.0 | 85.25 Neigh | 0.0083754 | 0.0083754 | 0.0083754 | 0.0 | 1.39 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.13 Other | | 0.06108 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 20 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 : 293147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293147 -330.06023 -330.06023 -32.120468 -9.6448617 -17.414373 -69.302168 -330.06023 0 293200 -330.06028 -330.06028 -1.0811141 -1.8894074 -1.1376093 -0.21632547 -330.06028 0 293300 -330.06028 -330.06028 -0.090588115 -0.022494608 -0.19772368 -0.051546059 -330.06028 0 293400 -330.06028 -330.06028 -0.51794274 -0.76562486 -0.98206007 0.19385671 -330.06028 0 293500 -330.06028 -330.06028 0.30127096 -0.26674247 1.6272298 -0.45667447 -330.06028 0 293600 -330.06028 -330.06028 0.031377094 -0.054577825 -0.12646679 0.2751759 -330.06028 0 293700 -330.06028 -330.06028 0.004415237 -0.0027217232 0.018097453 -0.0021300193 -330.06028 0 293800 -330.06028 -330.06028 0.00148361 0.0020777214 0.0013698057 0.001003303 -330.06028 0 293900 -330.06028 -330.06028 5.0876735e-07 4.5359944e-07 4.9941834e-07 5.7328428e-07 -330.06028 0 294000 -330.06028 -330.06028 4.3410274e-08 4.6256956e-08 4.821657e-08 3.5757296e-08 -330.06028 0 294014 -330.06028 -330.06028 4.7223166e-09 8.3302298e-09 -3.6106162e-09 9.4473362e-09 -330.06028 0 Loop time of 0.721743 on 1 procs for 867 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060227439 -330.060280136 -330.060280136 Force two-norm initial, final = 0.0946722 2.64328e-11 Force max component initial, final = 0.0859461 1.17162e-11 Final line search alpha, max atom move = 1 1.17162e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62154 | 0.62154 | 0.62154 | 0.0 | 86.12 Neigh | 0.0056033 | 0.0056033 | 0.0056033 | 0.0 | 0.78 Comm | 0.021334 | 0.021334 | 0.021334 | 0.0 | 2.96 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.13 Other | | 0.07215 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 294014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294014 -330.07519 -330.07519 -90.099434 -9.9258021 -48.167724 -212.20478 -330.07519 0 294100 -330.07555 -330.07555 -1.9038445 -2.2896011 -1.5570211 -1.8649112 -330.07555 0 294200 -330.07555 -330.07555 1.4811654 2.6492056 1.516386 0.27790454 -330.07555 0 294300 -330.07555 -330.07555 0.20122243 0.27401259 -0.14440425 0.47405895 -330.07555 0 294400 -330.07555 -330.07555 0.017278818 -0.023592244 0.004408615 0.071020083 -330.07555 0 294500 -330.07555 -330.07555 0.01599907 -0.00051622064 0.011296428 0.037217004 -330.07555 0 294600 -330.07555 -330.07555 0.0020584828 0.0020980131 0.0057127963 -0.0016353611 -330.07555 0 294700 -330.07555 -330.07555 0.00041755267 0.0012970075 0.0025231434 -0.0025674929 -330.07555 0 294729 -330.07555 -330.07555 -8.6298853e-06 -4.8199929e-05 3.061967e-05 -8.3093966e-06 -330.07555 0 Loop time of 0.62943 on 1 procs for 715 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 = -330.075194201 -330.075551912 -330.075551912 Force two-norm initial, final = 0.281418 2.71888e-07 Force max component initial, final = 0.263162 6.73228e-08 Final line search alpha, max atom move = 1 6.73228e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52787 | 0.52787 | 0.52787 | 0.0 | 83.86 Neigh | 0.01348 | 0.01348 | 0.01348 | 0.0 | 2.14 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 2.96 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.12 Other | | 0.06853 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 294729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294729 -330.10092 -330.10092 -138.37893 8.5556629 -78.349477 -345.34296 -330.10092 0 294800 -330.10182 -330.10182 -1.1149641 -0.64943813 -2.4145948 -0.28085944 -330.10182 0 294900 -330.10183 -330.10183 0.36197302 0.95495187 0.050921608 0.080045577 -330.10183 0 295000 -330.10183 -330.10183 -0.10153118 0.50646703 -0.16527159 -0.64578897 -330.10183 0 295100 -330.10183 -330.10183 -0.12238817 0.30081695 -0.71627362 0.048292163 -330.10183 0 295200 -330.10183 -330.10183 -0.0039827279 -0.011034579 0.012952306 -0.01386591 -330.10183 0 295221 -330.10183 -330.10183 -0.00019202573 0.00010863751 0.00084440158 -0.0015291163 -330.10183 0 Loop time of 0.404916 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100915344 -330.101832296 -330.101832296 Force two-norm initial, final = 0.456473 1.4208e-05 Force max component initial, final = 0.428237 5.0566e-06 Final line search alpha, max atom move = 1 5.0566e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33738 | 0.33738 | 0.33738 | 0.0 | 83.32 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 3.72 Comm | 0.012534 | 0.012534 | 0.012534 | 0.0 | 3.10 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.12 Other | | 0.03936 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 295221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295221 -330.13646 -330.13646 -179.46917 35.97779 -106.30302 -468.08229 -330.13646 0 295300 -330.13811 -330.13811 2.5025616 -2.3147804 9.3303307 0.49213442 -330.13811 0 295400 -330.13813 -330.13813 -1.842732 -1.4572728 -1.9316075 -2.1393158 -330.13813 0 295500 -330.13813 -330.13813 0.0096664344 -0.051914789 0.10737004 -0.026455945 -330.13813 0 295600 -330.13813 -330.13813 0.00020607992 -0.0041705097 -0.0047772767 0.0095660262 -330.13813 0 295667 -330.13813 -330.13813 -5.1909367e-07 5.845305e-07 -1.3108559e-06 -8.3095561e-07 -330.13813 0 Loop time of 0.368341 on 1 procs for 446 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 = -330.136456168 -330.138129894 -330.138129894 Force two-norm initial, final = 0.619227 8.96802e-08 Force max component initial, final = 0.58037 1.93187e-08 Final line search alpha, max atom move = 1 1.93187e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29534 | 0.29534 | 0.29534 | 0.0 | 80.18 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 7.14 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 3.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.11 Other | | 0.03415 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 295667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295667 -330.18031 -330.18031 -211.70117 68.94203 -129.76611 -574.27942 -330.18031 0 295700 -330.1827 -330.1827 48.219459 37.387773 62.142203 45.1284 -330.1827 0 295800 -330.18284 -330.18284 -0.81902892 -1.271137 0.7508292 -1.936779 -330.18284 0 295900 -330.18284 -330.18284 0.29239559 0.59815029 0.57995388 -0.30091738 -330.18284 0 296000 -330.18284 -330.18284 -0.18846712 -0.27589578 0.36352438 -0.65302996 -330.18284 0 296100 -330.18284 -330.18284 0.0015794557 -0.00059571713 -0.00019495043 0.0055290348 -330.18284 0 296109 -330.18284 -330.18284 -0.014412448 -0.022795998 -0.013662598 -0.0067787483 -330.18284 0 Loop time of 0.439372 on 1 procs for 442 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 = -330.180309919 -330.182839501 -330.182839501 Force two-norm initial, final = 0.761471 3.45557e-05 Force max component initial, final = 0.711935 2.82512e-05 Final line search alpha, max atom move = 1 2.82512e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33714 | 0.33714 | 0.33714 | 0.0 | 76.73 Neigh | 0.04953 | 0.04953 | 0.04953 | 0.0 | 11.27 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 3.34 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03745 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 296109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296109 -330.22996 -330.22996 -234.54332 99.31224 -149.10444 -653.83777 -330.22996 0 296200 -330.23327 -330.23327 -0.88845555 -1.5429543 1.8416524 -2.9640647 -330.23327 0 296300 -330.23329 -330.23329 -0.44180082 -0.21600892 -0.81233733 -0.29705621 -330.23329 0 296400 -330.23329 -330.23329 0.59733671 0.88233053 0.719175 0.19050461 -330.23329 0 296500 -330.23329 -330.23329 -0.066970681 -0.070106802 -0.076750746 -0.054054496 -330.23329 0 296600 -330.23329 -330.23329 -0.096375486 -0.071429352 -0.12845504 -0.08924207 -330.23329 0 296700 -330.23329 -330.23329 -0.015506725 -0.011173013 -0.0033816952 -0.031965465 -330.23329 0 296800 -330.23329 -330.23329 -0.029508653 -0.028987453 -0.011022353 -0.048516153 -330.23329 0 296900 -330.23329 -330.23329 -0.00045359564 -0.0003626782 -0.00026368759 -0.00073442112 -330.23329 0 297000 -330.23329 -330.23329 -3.3874303e-08 4.5852089e-07 -4.7967707e-07 -8.0466725e-08 -330.23329 0 297077 -330.23329 -330.23329 9.4880641e-09 2.6806701e-08 1.884508e-08 -1.7187589e-08 -330.23329 0 Loop time of 0.935153 on 1 procs for 968 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 = -330.229962257 -330.233292203 -330.233292203 Force two-norm initial, final = 0.86992 6.66207e-11 Force max component initial, final = 0.81042 3.32131e-11 Final line search alpha, max atom move = 1 3.32131e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78898 | 0.78898 | 0.78898 | 0.0 | 84.37 Neigh | 0.037057 | 0.037057 | 0.037057 | 0.0 | 3.96 Comm | 0.023172 | 0.023172 | 0.023172 | 0.0 | 2.48 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.10 Other | | 0.08485 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 297077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297077 -330.28171 -330.28171 -246.68522 116.98515 -165.03496 -692.00586 -330.28171 0 297100 -330.28522 -330.28522 -12.180288 111.23481 -87.923446 -59.852229 -330.28522 0 297200 -330.28554 -330.28554 1.6463721 4.624434 -2.3351546 2.6498369 -330.28554 0 297300 -330.28555 -330.28555 1.9379104 3.0756391 1.1847372 1.5533549 -330.28555 0 297400 -330.28556 -330.28556 0.0051700165 -0.027695522 0.081325419 -0.038119848 -330.28556 0 297500 -330.28556 -330.28556 -0.014637411 -0.014393061 -0.011187422 -0.01833175 -330.28556 0 297600 -330.28556 -330.28556 -0.00016112807 0.0027022199 -0.0019467695 -0.0012388346 -330.28556 0 297700 -330.28556 -330.28556 -0.00097254023 -0.00098382706 -0.00083769716 -0.0010960965 -330.28556 0 297800 -330.28556 -330.28556 2.9191947e-05 2.252886e-05 3.5649771e-05 2.9397209e-05 -330.28556 0 297900 -330.28556 -330.28556 -9.3132279e-10 -3.4503161e-09 -1.8524715e-09 2.5088192e-09 -330.28556 0 297904 -330.28556 -330.28556 6.9981742e-10 2.0726065e-09 2.9726014e-10 -2.7041443e-10 -330.28556 0 Loop time of 0.672744 on 1 procs for 827 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 = -330.281710458 -330.285561158 -330.285561158 Force two-norm initial, final = 0.924728 4.52785e-12 Force max component initial, final = 0.857563 2.56726e-12 Final line search alpha, max atom move = 1 2.56726e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54513 | 0.54513 | 0.54513 | 0.0 | 81.03 Neigh | 0.044686 | 0.044686 | 0.044686 | 0.0 | 6.64 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 3.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.06057 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 297904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297904 -330.33039 -330.33039 -241.32592 121.27973 -175.10706 -670.15041 -330.33039 0 298000 -330.33417 -330.33417 -15.963177 -25.08453 -1.633871 -21.171129 -330.33417 0 298100 -330.3342 -330.3342 -0.81937221 -1.4816071 -0.97876672 0.0022571726 -330.3342 0 298200 -330.3342 -330.3342 0.37181257 1.326474 -0.29545686 0.084420564 -330.3342 0 298300 -330.3342 -330.3342 -0.15893268 -0.31905613 0.038032719 -0.19577462 -330.3342 0 298400 -330.3342 -330.3342 -0.00031677282 -0.017326773 0.12024352 -0.10386706 -330.3342 0 298500 -330.3342 -330.3342 -0.063421339 0.010787445 -0.12019279 -0.08085867 -330.3342 0 298562 -330.3342 -330.3342 -0.026437572 0.013714109 -0.019144786 -0.07388204 -330.3342 0 Loop time of 0.569934 on 1 procs for 658 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 = -330.330386856 -330.334197998 -330.334197998 Force two-norm initial, final = 0.902041 9.79591e-05 Force max component initial, final = 0.83031 9.15569e-05 Final line search alpha, max atom move = 1 9.15569e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.459 | 0.459 | 0.459 | 0.0 | 80.54 Neigh | 0.037169 | 0.037169 | 0.037169 | 0.0 | 6.52 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 3.31 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.11 Other | | 0.05413 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 298562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298562 -330.36912 -330.36912 -208.68814 116.53017 -173.80278 -568.79182 -330.36912 0 298600 -330.37191 -330.37191 -5.0546846 -17.297399 14.149191 -12.015845 -330.37191 0 298700 -330.3721 -330.3721 -1.5646975 -1.3415615 -2.0955932 -1.256938 -330.3721 0 298800 -330.37211 -330.37211 1.1579476 1.5587519 0.46798597 1.4471048 -330.37211 0 298900 -330.37211 -330.37211 -0.6259107 -0.54461987 -0.63624323 -0.69686899 -330.37211 0 299000 -330.37211 -330.37211 -0.36109836 -0.38114691 -0.36075597 -0.34139219 -330.37211 0 299100 -330.37211 -330.37211 0.022843246 0.11583985 0.043502291 -0.090812406 -330.37211 0 299200 -330.37211 -330.37211 0.0055248343 -0.0049595457 0.070702562 -0.049168513 -330.37211 0 299300 -330.37211 -330.37211 -0.00022415169 -0.0019388745 -0.001393672 0.0026600915 -330.37211 0 299400 -330.37211 -330.37211 0.00036679146 0.00021812005 0.00063704112 0.0002452132 -330.37211 0 299417 -330.37211 -330.37211 -0.00024896203 -0.0022500484 -0.00014094436 0.0016441067 -330.37211 0 Loop time of 0.97538 on 1 procs for 855 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 = -330.369119062 -330.372109046 -330.372109046 Force two-norm initial, final = 0.77761 3.47853e-06 Force max component initial, final = 0.704589 2.78589e-06 Final line search alpha, max atom move = 1 2.78589e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83397 | 0.83397 | 0.83397 | 0.0 | 85.50 Neigh | 0.033182 | 0.033182 | 0.033182 | 0.0 | 3.40 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 2.38 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08381 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 299417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299417 -330.38991 -330.38991 -134.63026 109.96722 -153.09541 -360.76259 -330.38991 0 299500 -330.3913 -330.3913 -8.1597759 -4.8709835 -13.019482 -6.5888627 -330.3913 0 299600 -330.39134 -330.39134 -1.8622294 -1.8174082 -1.4218168 -2.3474633 -330.39134 0 299700 -330.39134 -330.39134 -0.61331774 -1.1061787 -0.45309737 -0.28067714 -330.39134 0 299800 -330.39134 -330.39134 -0.46352264 -0.32409996 -0.62484852 -0.44161944 -330.39134 0 299900 -330.39134 -330.39134 -0.00063271915 -0.0037689272 0.0014459914 0.00042477829 -330.39134 0 300000 -330.39134 -330.39134 -3.0096679e-06 -0.00019506503 0.0001636178 2.2418227e-05 -330.39134 0 300100 -330.39134 -330.39134 -4.7796247e-06 -6.069023e-06 -3.7865781e-06 -4.4832729e-06 -330.39134 0 300200 -330.39134 -330.39134 1.3340613e-07 5.4226382e-08 1.6838516e-07 1.7760685e-07 -330.39134 0 300239 -330.39134 -330.39134 -4.9245085e-09 -7.7483083e-09 -2.5105752e-09 -4.5146419e-09 -330.39134 0 Loop time of 0.742918 on 1 procs for 822 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 = -330.389906515 -330.39133859 -330.39133859 Force two-norm initial, final = 0.521865 1.36289e-11 Force max component initial, final = 0.446815 9.59273e-12 Final line search alpha, max atom move = 1 9.59273e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60429 | 0.60429 | 0.60429 | 0.0 | 81.34 Neigh | 0.033214 | 0.033214 | 0.033214 | 0.0 | 4.47 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 3.01 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.11 Other | | 0.08205 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 300239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300239 -330.3856 -330.3856 12.053675 126.42214 -104.93081 14.669689 -330.3856 0 300300 -330.38583 -330.38583 -8.4298931 -21.957441 -8.1920321 4.8597935 -330.38583 0 300400 -330.38584 -330.38584 -0.39206006 -1.7210173 3.1506243 -2.6057872 -330.38584 0 300500 -330.38585 -330.38585 -0.39023392 0.52622471 -0.97660666 -0.72031981 -330.38585 0 300600 -330.38585 -330.38585 2.8974054 -0.25001621 2.2405388 6.7016937 -330.38585 0 300700 -330.38585 -330.38585 -0.0002569959 -0.0028520641 -0.0011321738 0.0032132501 -330.38585 0 300800 -330.38585 -330.38585 -0.0018247548 -0.0020204663 -0.0023130403 -0.0011407576 -330.38585 0 300900 -330.38585 -330.38585 -2.6464019e-07 6.2274814e-07 -8.9240408e-07 -5.2426464e-07 -330.38585 0 301000 -330.38585 -330.38585 -9.8212006e-09 2.740368e-08 -3.7186601e-08 -1.9680681e-08 -330.38585 0 301100 -330.38585 -330.38585 -4.7710269e-09 -6.9458109e-09 -3.1342554e-09 -4.2330144e-09 -330.38585 0 301105 -330.38585 -330.38585 3.890778e-09 4.0161025e-09 2.3123272e-09 5.3439043e-09 -330.38585 0 Loop time of 0.8124 on 1 procs for 866 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385604562 -330.38584672 -330.38584672 Force two-norm initial, final = 0.211106 1.01207e-11 Force max component initial, final = 0.156558 6.61782e-12 Final line search alpha, max atom move = 1 6.61782e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70115 | 0.70115 | 0.70115 | 0.0 | 86.31 Neigh | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.80 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 2.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06701 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 301105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301105 -330.3512 -330.3512 248.75125 190.46396 -43.010403 598.80019 -330.3512 0 301200 -330.35409 -330.35409 7.5594463 -18.005553 19.75493 20.928962 -330.35409 0 301300 -330.35411 -330.35411 1.9808971 2.9344895 2.3163989 0.69180275 -330.35411 0 301400 -330.35411 -330.35411 -0.75610969 -0.59348862 -1.8972236 0.22238317 -330.35411 0 301500 -330.35411 -330.35411 0.26967068 -0.26286149 0.17918462 0.8926889 -330.35411 0 301600 -330.35411 -330.35411 0.12654395 0.14906943 0.12177893 0.10878348 -330.35411 0 301700 -330.35411 -330.35411 0.00057518399 -0.0055947791 -0.0087272452 0.016047576 -330.35411 0 301800 -330.35411 -330.35411 -0.023091971 -0.01898946 -0.025189783 -0.02509667 -330.35411 0 301900 -330.35411 -330.35411 8.1516594e-06 -9.1319951e-05 -8.6985954e-05 0.00020276088 -330.35411 0 301969 -330.35411 -330.35411 4.321302e-07 1.7933121e-06 -1.1889539e-06 6.9203244e-07 -330.35411 0 Loop time of 0.870412 on 1 procs for 864 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 = -330.351198422 -330.354107623 -330.354107623 Force two-norm initial, final = 0.80921 2.81563e-09 Force max component initial, final = 0.741545 2.2212e-09 Final line search alpha, max atom move = 1 2.2212e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7142 | 0.7142 | 0.7142 | 0.0 | 82.05 Neigh | 0.02995 | 0.02995 | 0.02995 | 0.0 | 3.44 Comm | 0.038741 | 0.038741 | 0.038741 | 0.0 | 4.45 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.08649 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 301969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301969 -330.29227 -330.29227 387.7127 176.29904 3.1016939 983.73737 -330.29227 0 302000 -330.29886 -330.29886 11.086225 -41.608855 47.149779 27.71775 -330.29886 0 302100 -330.29916 -330.29916 3.3663035 2.6717031 13.953607 -6.5263998 -330.29916 0 302200 -330.29917 -330.29917 -0.76667887 -1.7734795 -1.1114711 0.58491401 -330.29917 0 302300 -330.29917 -330.29917 -0.23473071 -0.16354648 -0.45433572 -0.086309931 -330.29917 0 302400 -330.29917 -330.29917 0.022912943 0.17249866 -0.027575165 -0.076184671 -330.29917 0 302500 -330.29917 -330.29917 0.00040363565 0.0003378243 0.0033303515 -0.0024572689 -330.29917 0 302600 -330.29917 -330.29917 0.00030080959 2.0797908e-05 0.0013948702 -0.00051323938 -330.29917 0 302700 -330.29917 -330.29917 -0.0003968581 -0.00059122495 -0.00025737433 -0.00034197502 -330.29917 0 302789 -330.29917 -330.29917 -2.6350819e-08 -6.3877961e-08 -3.2984738e-09 -1.1876021e-08 -330.29917 0 Loop time of 0.672736 on 1 procs for 820 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 = -330.292268856 -330.299167211 -330.299167211 Force two-norm initial, final = 1.28575 1.12496e-10 Force max component initial, final = 1.21848 7.91514e-11 Final line search alpha, max atom move = 1 7.91514e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55293 | 0.55293 | 0.55293 | 0.0 | 82.19 Neigh | 0.033704 | 0.033704 | 0.033704 | 0.0 | 5.01 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 3.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.13 Other | | 0.06389 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 302789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302789 -330.2188 -330.2188 435.83799 108.48714 30.919262 1168.1076 -330.2188 0 302800 -330.22694 -330.22694 92.627019 131.676 81.989927 64.215133 -330.22694 0 302900 -330.22801 -330.22801 1.9965035 -6.778726 30.437153 -17.668916 -330.22801 0 303000 -330.22804 -330.22804 -2.7213552 -4.4997054 -1.6408507 -2.0235094 -330.22804 0 303100 -330.22804 -330.22804 0.5968403 1.018447 0.4527244 0.31934951 -330.22804 0 303200 -330.22804 -330.22804 0.012328266 0.07685482 -0.0057306432 -0.034139377 -330.22804 0 303300 -330.22804 -330.22804 -0.023269609 0.00045947023 0.001690877 -0.071959173 -330.22804 0 303400 -330.22804 -330.22804 0.033536794 0.040449494 0.027080604 0.033080285 -330.22804 0 303500 -330.22804 -330.22804 -1.0990846e-05 1.5067408e-05 -4.0243384e-05 -7.7965614e-06 -330.22804 0 303600 -330.22804 -330.22804 -7.5359801e-08 -3.9174783e-08 -1.5468019e-07 -3.2224426e-08 -330.22804 0 303700 -330.22804 -330.22804 -1.357128e-08 -3.4708379e-08 -2.0519071e-08 1.4513609e-08 -330.22804 0 303746 -330.22804 -330.22804 -2.5750919e-09 -3.8584093e-09 -8.3829909e-09 4.5161246e-09 -330.22804 0 Loop time of 0.809739 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.218801201 -330.228043413 -330.228043413 Force two-norm initial, final = 1.51102 1.35559e-11 Force max component initial, final = 1.44724 1.03897e-11 Final line search alpha, max atom move = 1 1.03897e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66299 | 0.66299 | 0.66299 | 0.0 | 81.88 Neigh | 0.041558 | 0.041558 | 0.041558 | 0.0 | 5.13 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 3.21 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.12 Other | | 0.07806 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303746 -330.1381 -330.1381 438.88539 34.349584 43.843079 1238.4635 -330.1381 0 303800 -330.14795 -330.14795 6.6346401 13.61807 -35.562887 41.848737 -330.14795 0 303900 -330.14812 -330.14812 -5.0334704 -4.5172792 -6.1318432 -4.4512888 -330.14812 0 304000 -330.14812 -330.14812 -0.83378984 -0.98359874 0.12115516 -1.6389259 -330.14812 0 304100 -330.14812 -330.14812 -0.26212481 -0.40559236 -0.090896382 -0.28988569 -330.14812 0 304200 -330.14812 -330.14812 0.91558583 1.1873588 0.66781496 0.89158375 -330.14812 0 304300 -330.14812 -330.14812 0.05898095 0.11714473 -0.086433811 0.14623193 -330.14812 0 304400 -330.14812 -330.14812 0.014043362 -0.12933924 0.23334347 -0.061874144 -330.14812 0 304500 -330.14812 -330.14812 0.0046425241 0.017427029 -0.008405663 0.0049062069 -330.14812 0 304600 -330.14812 -330.14812 0.0025084323 0.0024370625 0.0010366331 0.0040516012 -330.14812 0 304633 -330.14812 -330.14812 -0.00046140511 -0.00022053386 -0.000588725 -0.00057495648 -330.14812 0 Loop time of 0.799743 on 1 procs for 887 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 = -330.138097245 -330.148121887 -330.148121887 Force two-norm initial, final = 1.59619 1.54219e-06 Force max component initial, final = 1.53488 7.29854e-07 Final line search alpha, max atom move = 1 7.29854e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67097 | 0.67097 | 0.67097 | 0.0 | 83.90 Neigh | 0.034272 | 0.034272 | 0.034272 | 0.0 | 4.29 Comm | 0.022941 | 0.022941 | 0.022941 | 0.0 | 2.87 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.12 Other | | 0.07047 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 304633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304633 -330.05608 -330.05608 422.72548 -19.850568 49.530355 1238.4967 -330.05608 0 304700 -330.0657 -330.0657 -10.806871 -1.3050931 -31.606491 0.49097221 -330.0657 0 304800 -330.06578 -330.06578 1.9427801 0.32904918 3.2771995 2.2220916 -330.06578 0 304900 -330.06578 -330.06578 1.2254933 2.7340728 1.1467631 -0.20435589 -330.06578 0 305000 -330.06579 -330.06579 5.9756142 4.7598897 5.7673204 7.3996325 -330.06579 0 305100 -330.06579 -330.06579 -0.00046595996 0.090946644 -0.095830839 0.0034863148 -330.06579 0 305200 -330.06579 -330.06579 -2.3392202e-06 0.00012565809 -0.00017374879 4.1073041e-05 -330.06579 0 305300 -330.06579 -330.06579 -1.199109e-08 -3.8454193e-07 1.5862526e-08 3.3270613e-07 -330.06579 0 305400 -330.06579 -330.06579 -1.5260607e-08 -4.988976e-08 -2.8084128e-08 3.2192067e-08 -330.06579 0 305444 -330.06579 -330.06579 -2.9908787e-08 -3.3443049e-08 -2.1348829e-08 -3.4934484e-08 -330.06579 0 Loop time of 1.3769 on 1 procs for 811 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 = -330.056075441 -330.065786788 -330.065786788 Force two-norm initial, final = 1.59505 6.67285e-11 Force max component initial, final = 1.53541 4.32997e-11 Final line search alpha, max atom move = 1 4.32997e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 81.82 Neigh | 0.06301 | 0.06301 | 0.06301 | 0.0 | 4.58 Comm | 0.049525 | 0.049525 | 0.049525 | 0.0 | 3.60 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07 Other | | 0.1367 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305444 -329.97762 -329.97762 399.66035 -44.018954 53.06108 1189.9389 -329.97762 0 305500 -329.9862 -329.9862 7.1710086 6.8221416 0.19643865 14.494445 -329.9862 0 305600 -329.98632 -329.98632 4.0427811 4.5221732 1.8494497 5.7567203 -329.98632 0 305700 -329.98632 -329.98632 0.48556335 -0.32686054 1.4141482 0.36940234 -329.98632 0 305800 -329.98632 -329.98632 0.14484778 0.11834477 0.11834636 0.19785222 -329.98632 0 305900 -329.98632 -329.98632 0.0022131254 0.011796758 -0.0059032997 0.00074591802 -329.98632 0 306000 -329.98632 -329.98632 3.7058901e-05 8.5733874e-05 3.780649e-05 -1.2363659e-05 -329.98632 0 306100 -329.98632 -329.98632 9.8126391e-05 7.2488897e-05 0.00012246129 9.9428983e-05 -329.98632 0 306200 -329.98632 -329.98632 1.3265212e-07 -1.3511739e-06 3.018346e-06 -1.2692157e-06 -329.98632 0 306264 -329.98632 -329.98632 -2.1179267e-10 8.1868533e-09 -1.1956625e-08 3.1343941e-09 -329.98632 0 Loop time of 0.913895 on 1 procs for 820 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.977616021 -329.986319772 -329.986319772 Force two-norm initial, final = 1.53224 2.10207e-11 Force max component initial, final = 1.47567 1.48318e-11 Final line search alpha, max atom move = 1 1.48318e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69416 | 0.69416 | 0.69416 | 0.0 | 75.96 Neigh | 0.095278 | 0.095278 | 0.095278 | 0.0 | 10.43 Comm | 0.029606 | 0.029606 | 0.029606 | 0.0 | 3.24 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.10 Other | | 0.09379 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 306264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306264 -329.9065 -329.9065 369.22762 -47.032956 53.977533 1100.7383 -329.9065 0 306300 -329.91339 -329.91339 -53.583497 -20.099483 -63.713942 -76.937067 -329.91339 0 306400 -329.91374 -329.91374 -0.46589789 -0.93769681 2.1806094 -2.6406063 -329.91374 0 306500 -329.91375 -329.91375 0.15558492 0.13048219 0.0025895978 0.33368297 -329.91375 0 306600 -329.91376 -329.91376 0.075681311 0.042928823 0.057060454 0.12705466 -329.91376 0 306700 -329.91376 -329.91376 -0.11759947 -0.21734007 -0.054952845 -0.080505506 -329.91376 0 306800 -329.91376 -329.91376 -0.00035507927 -0.00013123466 -0.00097611563 4.2112491e-05 -329.91376 0 306842 -329.91376 -329.91376 -0.0010432098 0.0001559145 -0.0016580021 -0.0016275417 -329.91376 0 Loop time of 0.543973 on 1 procs for 578 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 = -329.906495654 -329.913755273 -329.913755273 Force two-norm initial, final = 1.41674 2.95592e-06 Force max component initial, final = 1.36547 2.05732e-06 Final line search alpha, max atom move = 1 2.05732e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42699 | 0.42699 | 0.42699 | 0.0 | 78.49 Neigh | 0.046937 | 0.046937 | 0.046937 | 0.0 | 8.63 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 3.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.12 Other | | 0.05111 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 116 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 : 306842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306842 -329.84491 -329.84491 324.58643 -49.875531 48.595633 975.03919 -329.84491 0 306900 -329.85036 -329.85036 -16.772665 24.419746 84.803375 -159.54112 -329.85036 0 307000 -329.85049 -329.85049 1.1464157 1.766949 1.3042572 0.36804088 -329.85049 0 307100 -329.85049 -329.85049 -0.17716449 -1.3217614 -0.79187843 1.5821464 -329.85049 0 307200 -329.85049 -329.85049 4.8375258e-05 0.030357135 0.059505846 -0.089717855 -329.85049 0 307300 -329.85049 -329.85049 1.3063031e-05 0.00015023517 0.00015295643 -0.0002640025 -329.85049 0 307325 -329.85049 -329.85049 2.8707526e-05 2.9208892e-06 2.7553445e-05 5.5648245e-05 -329.85049 0 Loop time of 0.397442 on 1 procs for 483 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 = -329.84490722 -329.85048894 -329.85048894 Force two-norm initial, final = 1.25459 8.42935e-08 Force max component initial, final = 1.20991 6.9044e-08 Final line search alpha, max atom move = 1 6.9044e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32045 | 0.32045 | 0.32045 | 0.0 | 80.63 Neigh | 0.027136 | 0.027136 | 0.027136 | 0.0 | 6.83 Comm | 0.012771 | 0.012771 | 0.012771 | 0.0 | 3.21 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.12 Other | | 0.03652 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 307325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307325 -329.79338 -329.79338 267.63539 -58.305563 38.08463 823.1271 -329.79338 0 307400 -329.79727 -329.79727 5.3711222 5.8594763 4.8639649 5.3899255 -329.79727 0 307500 -329.7973 -329.7973 -0.17376511 -0.58858916 -0.76754532 0.83483914 -329.7973 0 307600 -329.7973 -329.7973 -0.23358744 -0.59444839 0.2763689 -0.38268282 -329.7973 0 307700 -329.7973 -329.7973 -0.029342816 0.029861208 -0.43262818 0.31473853 -329.7973 0 307800 -329.7973 -329.7973 -0.010219431 -0.015941212 -0.011161714 -0.0035553684 -329.7973 0 307900 -329.7973 -329.7973 -9.9416364e-05 -0.00012759607 6.25534e-06 -0.00017690837 -329.7973 0 308000 -329.7973 -329.7973 -0.0012995077 -0.00057248445 -0.0019342183 -0.0013918203 -329.7973 0 308100 -329.7973 -329.7973 -1.9415416e-08 2.271045e-07 -2.8591054e-07 5.5979739e-10 -329.7973 0 308112 -329.7973 -329.7973 3.1928684e-08 4.558621e-08 1.3949126e-08 3.6250716e-08 -329.7973 0 Loop time of 0.668796 on 1 procs for 787 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 = -329.793376668 -329.797299046 -329.797299046 Force two-norm initial, final = 1.0596 1.39782e-10 Force max component initial, final = 1.02168 5.66021e-11 Final line search alpha, max atom move = 1 5.66021e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 81.04 Neigh | 0.039627 | 0.039627 | 0.039627 | 0.0 | 5.93 Comm | 0.021332 | 0.021332 | 0.021332 | 0.0 | 3.19 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.13 Other | | 0.06485 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 105 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 : 308112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308112 -329.75165 -329.75165 209.77064 -57.950743 27.492598 659.77006 -329.75165 0 308200 -329.75414 -329.75414 9.1508367 21.591617 0.2038068 5.6570865 -329.75414 0 308300 -329.75415 -329.75415 -0.13222612 -0.066107552 -0.14136904 -0.18920175 -329.75415 0 308400 -329.75415 -329.75415 -0.086687844 0.14949551 -0.20898185 -0.2005772 -329.75415 0 308500 -329.75415 -329.75415 -1.3747948 -2.3569536 -1.6259317 -0.14149913 -329.75415 0 308600 -329.75415 -329.75415 0.068014091 0.068124496 0.053393197 0.082524581 -329.75415 0 308700 -329.75415 -329.75415 -0.0080379317 -0.013831718 -0.027999955 0.017717878 -329.75415 0 308773 -329.75415 -329.75415 -0.00022402398 -0.0019293685 -0.010004857 0.011262154 -329.75415 0 Loop time of 0.573065 on 1 procs for 661 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 = -329.751649167 -329.754153151 -329.754153151 Force two-norm initial, final = 0.849982 1.95735e-05 Force max component initial, final = 0.819101 1.39807e-05 Final line search alpha, max atom move = 1 1.39807e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46731 | 0.46731 | 0.46731 | 0.0 | 81.55 Neigh | 0.031821 | 0.031821 | 0.031821 | 0.0 | 5.55 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 3.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.13 Other | | 0.05468 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 308773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308773 -329.71967 -329.71967 159.22026 -36.978945 19.186265 495.45347 -329.71967 0 308800 -329.72098 -329.72098 -13.615589 -4.4073203 -9.4060831 -27.033364 -329.72098 0 308900 -329.72109 -329.72109 -0.62699185 -0.48415649 -1.415055 0.018235896 -329.72109 0 309000 -329.72109 -329.72109 -0.77985524 -1.0860452 -0.88909309 -0.36442741 -329.72109 0 309100 -329.72109 -329.72109 -0.30394125 -0.54777927 -0.47745551 0.11341102 -329.72109 0 309200 -329.72109 -329.72109 -0.086893817 -0.091928824 -0.12095922 -0.047793406 -329.72109 0 309300 -329.72109 -329.72109 -0.089097887 -0.099645938 -0.074404681 -0.093243041 -329.72109 0 309400 -329.72109 -329.72109 -0.0040980339 -0.0086644971 -0.0013903552 -0.0022392492 -329.72109 0 309500 -329.72109 -329.72109 -0.0036199035 -0.0034364506 -0.0017111223 -0.0057121376 -329.72109 0 309600 -329.72109 -329.72109 -2.0100199e-08 -1.7636975e-07 -2.0576378e-07 3.2183293e-07 -329.72109 0 309700 -329.72109 -329.72109 3.8185427e-08 5.5906917e-08 5.2172264e-08 6.4771001e-09 -329.72109 0 309711 -329.72109 -329.72109 3.4677522e-09 1.5943067e-08 1.0611195e-08 -1.6151005e-08 -329.72109 0 Loop time of 0.807805 on 1 procs for 938 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.71967056 -329.721086877 -329.721086877 Force two-norm initial, final = 0.637577 3.2007e-11 Force max component initial, final = 0.615213 2.00538e-11 Final line search alpha, max atom move = 1 2.00538e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66975 | 0.66975 | 0.66975 | 0.0 | 82.91 Neigh | 0.027891 | 0.027891 | 0.027891 | 0.0 | 3.45 Comm | 0.024766 | 0.024766 | 0.024766 | 0.0 | 3.07 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.12 Other | | 0.08421 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 71 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 : 309711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309711 -329.69794 -329.69794 113.51834 -3.8519719 12.536497 331.8705 -329.69794 0 309800 -329.69858 -329.69858 -0.082238851 0.34356965 1.4727572 -2.0630434 -329.69858 0 309900 -329.69858 -329.69858 -0.80614871 -1.1574422 -0.43942765 -0.82157632 -329.69858 0 310000 -329.69858 -329.69858 0.0043957393 -0.047227291 -0.0073341743 0.067748683 -329.69858 0 310100 -329.69858 -329.69858 4.0768609e-06 0.00050973223 -0.00058254643 8.5044785e-05 -329.69858 0 310200 -329.69858 -329.69858 -2.9806245e-07 -3.6132827e-07 -2.3733908e-07 -2.9552001e-07 -329.69858 0 310226 -329.69858 -329.69858 -2.7099197e-09 -3.481734e-09 -1.7789292e-09 -2.8690957e-09 -329.69858 0 Loop time of 0.43173 on 1 procs for 515 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 = -329.697937005 -329.698583986 -329.698583986 Force two-norm initial, final = 0.426138 7.97591e-12 Force max component initial, final = 0.412146 4.32443e-12 Final line search alpha, max atom move = 1 4.32443e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35244 | 0.35244 | 0.35244 | 0.0 | 81.64 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 5.48 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 3.19 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.04122 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 310226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310226 -329.68718 -329.68718 60.877045 12.753474 6.1051393 163.77252 -329.68718 0 310300 -329.68735 -329.68735 -3.4161812 -7.0807951 -1.4930514 -1.674697 -329.68735 0 310400 -329.68735 -329.68735 -0.59084028 -0.51972343 -1.1846784 -0.068119031 -329.68735 0 310500 -329.68735 -329.68735 -0.34149862 -0.5375652 -0.42977587 -0.057154775 -329.68735 0 310600 -329.68735 -329.68735 0.1877668 0.6105062 0.58417423 -0.63138003 -329.68735 0 310700 -329.68735 -329.68735 -0.041848212 -0.020098266 -0.042537613 -0.062908755 -329.68735 0 310800 -329.68735 -329.68735 -0.010301062 -0.016380165 -0.021111012 0.0065879929 -329.68735 0 310900 -329.68735 -329.68735 -0.0012225431 -0.0008151809 -0.0011204673 -0.0017319811 -329.68735 0 310975 -329.68735 -329.68735 -2.2931853e-06 2.4813068e-05 3.3995314e-05 -6.5687938e-05 -329.68735 0 Loop time of 0.713426 on 1 procs for 749 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 = -329.687180872 -329.687351121 -329.687351121 Force two-norm initial, final = 0.211339 1.22635e-07 Force max component initial, final = 0.203408 8.15851e-08 Final line search alpha, max atom move = 1 8.15851e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59811 | 0.59811 | 0.59811 | 0.0 | 83.84 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 1.43 Comm | 0.030236 | 0.030236 | 0.030236 | 0.0 | 4.24 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.11 Other | | 0.07401 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 310975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310975 -329.68779 -329.68779 -3.3099794 0.014246269 -0.57302648 -9.371158 -329.68779 0 311000 -329.68781 -329.68781 -0.61748131 1.0064141 -2.6183305 -0.2405275 -329.68781 0 311100 -329.68781 -329.68781 0.41811375 0.45810702 0.18416154 0.61207268 -329.68781 0 311200 -329.68781 -329.68781 -0.0021815513 0.00053300932 -0.0081560717 0.0010784084 -329.68781 0 311282 -329.68781 -329.68781 -0.00050369066 0.0010589111 0.0014637912 -0.0040337743 -329.68781 0 Loop time of 0.256756 on 1 procs for 307 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.687792842 -329.687807317 -329.687807317 Force two-norm initial, final = 0.0196753 8.9158e-06 Force max component initial, final = 0.0116398 5.01028e-06 Final line search alpha, max atom move = 1 5.01028e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21917 | 0.21917 | 0.21917 | 0.0 | 85.36 Neigh | 0.0031223 | 0.0031223 | 0.0031223 | 0.0 | 1.22 Comm | 0.0078611 | 0.0078611 | 0.0078611 | 0.0 | 3.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.05 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.13 Other | | 0.02614 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 311282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311282 -329.6997 -329.6997 -64.711226 -11.396625 -6.754699 -175.98235 -329.6997 0 311300 -329.69989 -329.69989 -0.4575542 -2.3295515 -1.5067421 2.463631 -329.69989 0 311400 -329.6999 -329.6999 -0.8390736 -1.0238414 -0.31715522 -1.1762242 -329.6999 0 311500 -329.6999 -329.6999 -0.7280897 -0.31696986 -0.96541941 -0.90187983 -329.6999 0 311600 -329.6999 -329.6999 -0.60143623 -0.79378894 -0.40200626 -0.60851349 -329.6999 0 311700 -329.6999 -329.6999 -0.18890214 -0.24740614 -0.11474183 -0.20455845 -329.6999 0 311800 -329.6999 -329.6999 -0.014435848 0.05855192 -0.060705414 -0.041154049 -329.6999 0 311900 -329.6999 -329.6999 -0.020678907 -0.015174672 -0.034305061 -0.01255699 -329.6999 0 311930 -329.6999 -329.6999 -0.019978427 -0.010964761 -0.023364452 -0.025606068 -329.6999 0 Loop time of 0.570324 on 1 procs for 648 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 = -329.699699338 -329.699900555 -329.699900555 Force two-norm initial, final = 0.226888 4.56516e-05 Force max component initial, final = 0.218584 3.18049e-05 Final line search alpha, max atom move = 1 3.18049e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 83.06 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.26 Comm | 0.016767 | 0.016767 | 0.016767 | 0.0 | 2.94 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.12 Other | | 0.06611 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 311930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311930 -329.72244 -329.72244 -111.06559 5.9666763 -11.869121 -327.29432 -329.72244 0 312000 -329.72311 -329.72311 -0.85838604 -0.74206452 -9.3794353 7.5463417 -329.72311 0 312100 -329.72312 -329.72312 -0.01255049 0.10887327 -0.014172201 -0.13235254 -329.72312 0 312200 -329.72312 -329.72312 -0.00066525908 0.014021813 0.021472515 -0.037490105 -329.72312 0 312300 -329.72312 -329.72312 2.0062794e-06 -0.00048963253 0.00058944937 -9.3798006e-05 -329.72312 0 312400 -329.72312 -329.72312 -1.8736213e-08 -3.9180524e-08 -5.8097127e-08 4.1069012e-08 -329.72312 0 312500 -329.72312 -329.72312 -6.9656855e-09 -2.9471468e-08 6.2972628e-09 2.2771487e-09 -329.72312 0 312543 -329.72312 -329.72312 2.0746888e-09 2.7805494e-09 -4.5130371e-10 3.8948206e-09 -329.72312 0 Loop time of 0.564912 on 1 procs for 613 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 = -329.722439424 -329.723116275 -329.723116275 Force two-norm initial, final = 0.420559 6.9243e-12 Force max component initial, final = 0.406501 4.83752e-12 Final line search alpha, max atom move = 1 4.83752e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46569 | 0.46569 | 0.46569 | 0.0 | 82.44 Neigh | 0.0283 | 0.0283 | 0.0283 | 0.0 | 5.01 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 3.08 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.05271 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 312543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312543 -329.75533 -329.75533 -149.68816 36.117171 -16.625517 -468.55614 -329.75533 0 312600 -329.75671 -329.75671 2.7556658 -14.260779 12.498128 10.029649 -329.75671 0 312700 -329.75673 -329.75673 -2.1396026 -1.7851156 -2.0821135 -2.5515786 -329.75673 0 312800 -329.75673 -329.75673 0.030723656 0.13121472 -0.21990612 0.18086237 -329.75673 0 312900 -329.75673 -329.75673 -0.016057683 -0.010313116 -0.016247831 -0.021612103 -329.75673 0 313000 -329.75673 -329.75673 -3.0388655e-05 -0.0016343256 -0.00022810273 0.0017712624 -329.75673 0 313100 -329.75673 -329.75673 -3.5085816e-05 -4.5226952e-05 -3.2903485e-05 -2.7127011e-05 -329.75673 0 313200 -329.75673 -329.75673 6.8413369e-09 1.8837877e-07 4.4725002e-07 -6.1510478e-07 -329.75673 0 313300 -329.75673 -329.75673 5.6216323e-08 3.3460128e-08 4.2685474e-08 9.2503368e-08 -329.75673 0 313303 -329.75673 -329.75673 7.869498e-08 -1.1597031e-08 1.5189852e-07 9.578345e-08 -329.75673 0 Loop time of 0.640374 on 1 procs for 760 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 = -329.755327544 -329.756734315 -329.756734315 Force two-norm initial, final = 0.603414 2.26036e-10 Force max component initial, final = 0.58189 1.88614e-10 Final line search alpha, max atom move = 1 1.88614e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5303 | 0.5303 | 0.5303 | 0.0 | 82.81 Neigh | 0.025035 | 0.025035 | 0.025035 | 0.0 | 3.91 Comm | 0.019999 | 0.019999 | 0.019999 | 0.0 | 3.12 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.12 Other | | 0.0641 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 313303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313303 -329.79799 -329.79799 -193.54544 51.147362 -22.857239 -608.92643 -329.79799 0 313400 -329.80038 -329.80038 10.525332 5.8410501 16.348619 9.3863279 -329.80038 0 313500 -329.80041 -329.80041 -0.81920815 -1.6570492 0.39545729 -1.1960325 -329.80041 0 313600 -329.80041 -329.80041 -0.27841175 -0.58127113 -0.3041714 0.050207289 -329.80041 0 313700 -329.80041 -329.80041 -0.0020013376 -0.018503057 0.0028313521 0.0096676926 -329.80041 0 313800 -329.80041 -329.80041 -0.00016050063 -0.0039738318 0.002897061 0.00059526884 -329.80041 0 313900 -329.80041 -329.80041 -0.00039318066 -0.00042083685 -0.00035179399 -0.00040691113 -329.80041 0 313938 -329.80041 -329.80041 -2.133503e-06 -9.3928764e-06 -1.4484646e-05 1.7477014e-05 -329.80041 0 Loop time of 0.57194 on 1 procs for 635 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 = -329.797986409 -329.800411625 -329.800411625 Force two-norm initial, final = 0.784363 3.6302e-08 Force max component initial, final = 0.75611 2.17033e-08 Final line search alpha, max atom move = 1 2.17033e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46261 | 0.46261 | 0.46261 | 0.0 | 80.88 Neigh | 0.03368 | 0.03368 | 0.03368 | 0.0 | 5.89 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 3.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.13 Other | | 0.05651 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 313938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313938 -329.85065 -329.85065 -245.50326 44.7573 -31.665203 -749.60189 -329.85065 0 314000 -329.85436 -329.85436 23.632163 30.310811 24.256267 16.329413 -329.85436 0 314100 -329.85441 -329.85441 2.0585227 3.376513 1.9721425 0.82691262 -329.85441 0 314200 -329.85442 -329.85442 -0.47228798 -0.50979677 -0.2086953 -0.69837187 -329.85442 0 314300 -329.85442 -329.85442 0.061174105 0.056016807 0.05356085 0.073944657 -329.85442 0 314400 -329.85442 -329.85442 -0.23423234 -0.21616227 -0.1564577 -0.33007703 -329.85442 0 314500 -329.85442 -329.85442 -0.018325785 -0.033108692 0.012844008 -0.034712671 -329.85442 0 314600 -329.85442 -329.85442 -0.00046082747 -0.0013823311 0.003659566 -0.0036597173 -329.85442 0 314680 -329.85442 -329.85442 0.00079478561 0.00034114154 0.00087355924 0.001169656 -329.85442 0 Loop time of 0.740803 on 1 procs for 742 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850654999 -329.854415661 -329.854415661 Force two-norm initial, final = 0.963808 2.59745e-06 Force max component initial, final = 0.930621 1.45227e-06 Final line search alpha, max atom move = 1 1.45227e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56859 | 0.56859 | 0.56859 | 0.0 | 76.75 Neigh | 0.084911 | 0.084911 | 0.084911 | 0.0 | 11.46 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 2.38 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.06884 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 314680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314680 -329.91386 -329.91386 -296.86996 30.945555 -41.203835 -880.3516 -329.91386 0 314700 -329.91878 -329.91878 16.349816 55.292401 47.758024 -54.000975 -329.91878 0 314800 -329.91917 -329.91917 -1.1534162 -1.0823371 -0.25254188 -2.1253697 -329.91917 0 314900 -329.91918 -329.91918 0.66096999 1.0510131 1.4889487 -0.55705179 -329.91918 0 315000 -329.91918 -329.91918 1.6154158 1.4140257 1.7540111 1.6782106 -329.91918 0 315100 -329.91918 -329.91918 -0.058100504 -0.044527178 -0.066648207 -0.063126126 -329.91918 0 315200 -329.91918 -329.91918 -0.0073775869 0.0056018742 0.0091192012 -0.036853836 -329.91918 0 315300 -329.91918 -329.91918 -0.057741981 -0.063839626 -0.033441954 -0.075944364 -329.91918 0 315400 -329.91918 -329.91918 -0.014268165 -0.017264028 -0.0116134 -0.013927067 -329.91918 0 315500 -329.91918 -329.91918 1.6691198e-06 -4.4640112e-05 -3.9365828e-05 8.9013299e-05 -329.91918 0 315600 -329.91918 -329.91918 2.5017882e-07 1.3523343e-07 1.8901776e-07 4.2628528e-07 -329.91918 0 315645 -329.91918 -329.91918 -5.6866765e-09 -7.0838121e-09 -3.9037159e-09 -6.0725016e-09 -329.91918 0 Loop time of 1.01196 on 1 procs for 965 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913857189 -329.919182092 -329.919182092 Force two-norm initial, final = 1.13072 1.49296e-11 Force max component initial, final = 1.09269 8.78878e-12 Final line search alpha, max atom move = 1 8.78878e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83073 | 0.83073 | 0.83073 | 0.0 | 82.09 Neigh | 0.043239 | 0.043239 | 0.043239 | 0.0 | 4.27 Comm | 0.03948 | 0.03948 | 0.03948 | 0.0 | 3.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.09 Other | | 0.09735 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 315645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315645 -329.98736 -329.98736 -333.50351 27.089109 -46.658695 -980.94094 -329.98736 0 315700 -329.99406 -329.99406 15.819442 -7.5710768 4.7037033 50.3257 -329.99406 0 315800 -329.9942 -329.9942 0.51995205 0.51033764 0.53123997 0.51827853 -329.9942 0 315900 -329.9942 -329.9942 0.99987086 1.9320341 1.1275771 -0.059998715 -329.9942 0 316000 -329.9942 -329.9942 -0.0098273935 0.05088357 0.094790497 -0.17515625 -329.9942 0 316100 -329.9942 -329.9942 -0.38927658 -0.70195356 -0.06366651 -0.40220967 -329.9942 0 316200 -329.9942 -329.9942 0.05571053 0.33500175 -0.091491021 -0.076379142 -329.9942 0 316300 -329.9942 -329.9942 0.012754112 0.10257744 -0.050854241 -0.01346086 -329.9942 0 316400 -329.9942 -329.9942 -0.077091349 0.010596848 -0.14555018 -0.096320711 -329.9942 0 316500 -329.9942 -329.9942 -0.0065526455 0.011337594 -0.019288994 -0.011706537 -329.9942 0 316600 -329.9942 -329.9942 -0.015917796 -0.018435667 -0.02221492 -0.0071028024 -329.9942 0 316700 -329.9942 -329.9942 -3.9139032e-05 0.0042398407 0.0015831823 -0.0059404401 -329.9942 0 316800 -329.9942 -329.9942 -2.7528819e-08 -1.7579702e-07 1.5114335e-07 -5.793279e-08 -329.9942 0 316900 -329.9942 -329.9942 1.021363e-08 -2.8305113e-08 8.0619708e-08 -2.1673706e-08 -329.9942 0 316904 -329.9942 -329.9942 7.1940538e-08 4.6868062e-08 9.9756367e-08 6.9197183e-08 -329.9942 0 Loop time of 1.2845 on 1 procs for 1259 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.987358964 -329.994199782 -329.994199782 Force two-norm initial, final = 1.26018 1.61948e-10 Force max component initial, final = 1.2172 1.23746e-10 Final line search alpha, max atom move = 1 1.23746e-10 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0713 | 1.0713 | 1.0713 | 0.0 | 83.41 Neigh | 0.046474 | 0.046474 | 0.046474 | 0.0 | 3.62 Comm | 0.048826 | 0.048826 | 0.048826 | 0.0 | 3.80 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.10 Other | | 0.1164 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316904 -330.06896 -330.06896 -350.07816 30.427942 -46.380756 -1034.2817 -330.06896 0 317000 -330.07688 -330.07688 1.4166467 0.99184651 -1.4094032 4.6674969 -330.07688 0 317100 -330.07694 -330.07694 -2.6249873 0.24266336 -7.4905835 -0.62704169 -330.07694 0 317200 -330.07694 -330.07694 0.45785367 0.86030927 0.51563373 -0.0023819876 -330.07694 0 317300 -330.07694 -330.07694 0.04699318 0.035256813 0.066866399 0.038856328 -330.07694 0 317350 -330.07694 -330.07694 0.0021244594 0.0033177078 0.0015128529 0.0015428176 -330.07694 0 Loop time of 0.518256 on 1 procs for 446 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.068957456 -330.076941236 -330.076941236 Force two-norm initial, final = 1.33019 5.79992e-06 Force max component initial, final = 1.28299 4.1133e-06 Final line search alpha, max atom move = 1 4.1133e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38733 | 0.38733 | 0.38733 | 0.0 | 74.74 Neigh | 0.054852 | 0.054852 | 0.054852 | 0.0 | 10.58 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 2.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.06376 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 317350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317350 -330.15428 -330.15428 -353.55652 20.048909 -43.564633 -1037.1538 -330.15428 0 317400 -330.1626 -330.1626 48.520055 75.723765 73.455571 -3.6191709 -330.1626 0 317500 -330.16285 -330.16285 -1.3617457 2.3469577 -2.7904429 -3.6417519 -330.16285 0 317600 -330.16285 -330.16285 -0.89046837 -0.55300624 -0.72570765 -1.3926912 -330.16285 0 317700 -330.16285 -330.16285 0.028631389 -0.19646219 0.040304374 0.24205199 -330.16285 0 317800 -330.16285 -330.16285 0.076480828 0.097961748 0.031841321 0.099639415 -330.16285 0 317900 -330.16285 -330.16285 0.014881466 0.019863115 0.013082446 0.011698836 -330.16285 0 317971 -330.16285 -330.16285 -0.0083120049 -0.0057754856 -0.014925628 -0.0042349012 -330.16285 0 Loop time of 0.50018 on 1 procs for 621 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.154283552 -330.162848242 -330.162848242 Force two-norm initial, final = 1.33581 3.85304e-05 Force max component initial, final = 1.28615 1.85037e-05 Final line search alpha, max atom move = 1 1.85037e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40154 | 0.40154 | 0.40154 | 0.0 | 80.28 Neigh | 0.035194 | 0.035194 | 0.035194 | 0.0 | 7.04 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 3.27 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.11 Other | | 0.0464 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 317971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317971 -330.23754 -330.23754 -347.50038 -14.210759 -38.986689 -989.30368 -330.23754 0 318000 -330.24553 -330.24553 22.327343 41.36378 -11.029697 36.647947 -330.24553 0 318100 -330.24595 -330.24595 0.13374727 -10.87759 14.54287 -3.2640373 -330.24595 0 318200 -330.24595 -330.24595 0.79861651 0.39283108 1.2042825 0.79873599 -330.24595 0 318300 -330.24595 -330.24595 -0.22316655 -0.50675959 0.22519861 -0.38793866 -330.24595 0 318400 -330.24595 -330.24595 -0.00014926487 -0.00079444223 -0.00077639722 0.0011230448 -330.24595 0 318500 -330.24595 -330.24595 -8.6574615e-05 -0.00051936838 0.00017943897 8.0205562e-05 -330.24595 0 318600 -330.24595 -330.24595 -3.463122e-06 -6.8618152e-06 2.111119e-07 -3.7386627e-06 -330.24595 0 318623 -330.24595 -330.24595 3.240973e-06 4.0332612e-06 5.5806422e-06 1.0901571e-07 -330.24595 0 Loop time of 0.675734 on 1 procs for 652 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.237535752 -330.245953318 -330.245953318 Force two-norm initial, final = 1.27632 8.7883e-09 Force max component initial, final = 1.22644 6.91635e-09 Final line search alpha, max atom move = 1 6.91635e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54573 | 0.54573 | 0.54573 | 0.0 | 80.76 Neigh | 0.042169 | 0.042169 | 0.042169 | 0.0 | 6.24 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 2.65 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.10 Other | | 0.06906 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318623 -330.31198 -330.31198 -322.6884 -62.832556 -28.214112 -877.01854 -330.31198 0 318700 -330.31909 -330.31909 17.936579 6.1925118 24.522368 23.094858 -330.31909 0 318800 -330.31923 -330.31923 3.6742542 2.0315629 4.7054214 4.2857785 -330.31923 0 318900 -330.31923 -330.31923 0.77002371 0.63306249 0.9487402 0.72826845 -330.31923 0 319000 -330.31923 -330.31923 -0.02832865 0.0035480046 -0.016942366 -0.071591587 -330.31923 0 319100 -330.31923 -330.31923 -0.00077233118 0.013186743 -0.0074259609 -0.0080777753 -330.31923 0 319200 -330.31923 -330.31923 -0.0076268877 0.0052462243 -0.010665671 -0.017461217 -330.31923 0 319300 -330.31923 -330.31923 -0.0002237954 -0.0034192784 0.0025771958 0.00017069638 -330.31923 0 319381 -330.31923 -330.31923 -7.7675706e-07 -1.9511875e-06 4.4576046e-06 -4.8366882e-06 -330.31923 0 Loop time of 0.63059 on 1 procs for 758 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 = -330.311979619 -330.319231034 -330.319231034 Force two-norm initial, final = 1.13557 3.46358e-07 Force max component initial, final = 1.08692 9.40775e-08 Final line search alpha, max atom move = 1 9.40775e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48712 | 0.48712 | 0.48712 | 0.0 | 77.25 Neigh | 0.068405 | 0.068405 | 0.068405 | 0.0 | 10.85 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 3.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.11 Other | | 0.05487 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 319381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319381 -330.37014 -330.37014 -258.04781 -102.13234 -3.5634545 -668.44764 -330.37014 0 319400 -330.37452 -330.37452 -94.259942 -141.82603 -3.5564998 -137.3973 -330.37452 0 319500 -330.37489 -330.37489 -5.1059207 -4.8061218 -1.1465048 -9.3651354 -330.37489 0 319600 -330.37493 -330.37493 -0.2318141 -0.058806976 -0.24916071 -0.38747461 -330.37493 0 319700 -330.37493 -330.37493 0.11424181 0.12491324 -0.33873624 0.55654842 -330.37493 0 319800 -330.37493 -330.37493 -0.0035932605 -0.006734534 -0.014790268 0.01074502 -330.37493 0 319900 -330.37493 -330.37493 -0.00095561526 -0.00076904731 -0.0011474334 -0.00095036507 -330.37493 0 319914 -330.37493 -330.37493 -0.00016410738 0.00038733284 -7.7817164e-05 -0.00080183782 -330.37493 0 Loop time of 0.408723 on 1 procs for 533 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370139683 -330.374933316 -330.374933316 Force two-norm initial, final = 0.873777 1.1474e-06 Force max component initial, final = 0.828195 9.93641e-07 Final line search alpha, max atom move = 1 9.93641e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32579 | 0.32579 | 0.32579 | 0.0 | 79.71 Neigh | 0.031768 | 0.031768 | 0.031768 | 0.0 | 7.77 Comm | 0.01352 | 0.01352 | 0.01352 | 0.0 | 3.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03705 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319914 -330.40502 -330.40502 -137.27279 -107.89192 38.248126 -342.17457 -330.40502 0 320000 -330.40656 -330.40656 -5.4773678 1.2025693 3.2433671 -20.87804 -330.40656 0 320100 -330.40657 -330.40657 -0.13083637 -0.047195372 -0.013129196 -0.33218454 -330.40657 0 320200 -330.40657 -330.40657 0.027056735 0.0026922329 0.030611554 0.047866417 -330.40657 0 320300 -330.40657 -330.40657 -0.002852613 0.014248175 -0.043538376 0.020732362 -330.40657 0 320400 -330.40657 -330.40657 -0.0058374099 -0.0069466149 -0.0049746312 -0.0055909836 -330.40657 0 320477 -330.40657 -330.40657 2.5941715e-05 2.5763776e-05 -1.9294622e-05 7.135599e-05 -330.40657 0 Loop time of 0.471073 on 1 procs for 563 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 = -330.405023341 -330.406572695 -330.406572695 Force two-norm initial, final = 0.466995 1.06773e-07 Force max component initial, final = 0.423846 8.83962e-08 Final line search alpha, max atom move = 1 8.83962e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39069 | 0.39069 | 0.39069 | 0.0 | 82.94 Neigh | 0.018964 | 0.018964 | 0.018964 | 0.0 | 4.03 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.0429 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 320477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320477 -330.41223 -330.41223 33.208053 -87.103329 101.7759 84.951585 -330.41223 0 320500 -330.41244 -330.41244 6.003419 31.705557 -23.661431 9.9661308 -330.41244 0 320600 -330.41247 -330.41247 -2.4609849 -1.0925499 -0.46732574 -5.8230792 -330.41247 0 320700 -330.41247 -330.41247 -0.5648161 -0.92322124 -0.073262988 -0.69796406 -330.41247 0 320800 -330.41247 -330.41247 -0.44625957 -0.4608442 -0.84283755 -0.035096961 -330.41247 0 320900 -330.41247 -330.41247 -0.0011146827 -0.0042644957 0.0043319118 -0.0034114644 -330.41247 0 321000 -330.41247 -330.41247 0.00036441701 -1.1835831e-05 0.00042831691 0.00067676995 -330.41247 0 321100 -330.41247 -330.41247 9.1666501e-06 7.0426011e-06 -4.687326e-06 2.5144675e-05 -330.41247 0 321200 -330.41247 -330.41247 3.3165728e-09 8.4489426e-09 3.1739146e-09 -1.6731388e-09 -330.41247 0 321209 -330.41247 -330.41247 -5.0439697e-07 -2.4908832e-07 -5.1960246e-07 -7.4450013e-07 -330.41247 0 Loop time of 0.936317 on 1 procs for 732 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412232282 -330.412467657 -330.412467657 Force two-norm initial, final = 0.204616 1.16714e-09 Force max component initial, final = 0.12605 9.22049e-10 Final line search alpha, max atom move = 1 9.22049e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81262 | 0.81262 | 0.81262 | 0.0 | 86.79 Neigh | 0.029235 | 0.029235 | 0.029235 | 0.0 | 3.12 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.78 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.07 Other | | 0.07696 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 321209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321209 -330.39253 -330.39253 176.7458 -90.581541 162.76993 458.04901 -330.39253 0 321300 -330.39426 -330.39426 -5.9105902 -2.7643379 -5.2421225 -9.7253102 -330.39426 0 321400 -330.39428 -330.39428 1.1337211 0.46334216 2.2076587 0.73016249 -330.39428 0 321500 -330.39428 -330.39428 -0.12044172 -0.67652749 0.1401214 0.17508092 -330.39428 0 321600 -330.39428 -330.39428 0.022175166 0.034044297 0.060221518 -0.027740317 -330.39428 0 321700 -330.39428 -330.39428 0.0007824516 -0.017101286 0.030259599 -0.010810957 -330.39428 0 321770 -330.39428 -330.39428 0.0013541775 0.004609072 -0.0002177287 -0.00032881073 -330.39428 0 Loop time of 0.708454 on 1 procs for 561 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3925339 -330.39427794 -330.39427794 Force two-norm initial, final = 0.635059 1.96498e-05 Force max component initial, final = 0.567312 5.71067e-06 Final line search alpha, max atom move = 1 5.71067e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58391 | 0.58391 | 0.58391 | 0.0 | 82.42 Neigh | 0.051931 | 0.051931 | 0.051931 | 0.0 | 7.33 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 2.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.05743 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 321770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321770 -330.35423 -330.35423 239.72062 -117.31828 187.56391 648.91624 -330.35423 0 321800 -330.35732 -330.35732 -5.120343 -7.9237447 -14.469054 7.0317695 -330.35732 0 321900 -330.35747 -330.35747 -0.47222289 -0.90682215 0.089419022 -0.59926555 -330.35747 0 322000 -330.35747 -330.35747 1.1393373 1.2288558 1.2333351 0.955821 -330.35747 0 322100 -330.35747 -330.35747 0.045615314 -0.015635874 -0.0086384043 0.16112022 -330.35747 0 322200 -330.35747 -330.35747 -0.0011281753 -0.021632987 0.01480346 0.0034450018 -330.35747 0 322300 -330.35747 -330.35747 6.2986798e-05 0.0010373827 -0.00048082567 -0.00036759664 -330.35747 0 322400 -330.35747 -330.35747 -8.0737965e-06 -2.4507885e-05 4.5802945e-06 -4.2937988e-06 -330.35747 0 322500 -330.35747 -330.35747 -1.341434e-06 -4.2650928e-07 -2.2235859e-06 -1.3742068e-06 -330.35747 0 322544 -330.35747 -330.35747 -1.6086273e-09 -3.4803797e-11 -2.411608e-09 -2.3794702e-09 -330.35747 0 Loop time of 0.716399 on 1 procs for 774 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354228191 -330.357469531 -330.357469531 Force two-norm initial, final = 0.881721 2.95129e-11 Force max component initial, final = 0.80381 1.00001e-11 Final line search alpha, max atom move = 1 1.00001e-11 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60164 | 0.60164 | 0.60164 | 0.0 | 83.98 Neigh | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.87 Comm | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.48 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.10 Other | | 0.06846 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322544 -330.31133 -330.31133 201.13717 48.9062 1.1305288 553.37478 -330.31133 0 322600 -330.31361 -330.31361 5.1077718 11.342828 -9.7559122 13.7364 -330.31361 0 322700 -330.31366 -330.31366 -0.47525964 -0.02785731 -0.74955343 -0.64836819 -330.31366 0 322800 -330.31366 -330.31366 -0.10591476 -0.51796825 0.49744423 -0.29722026 -330.31366 0 322900 -330.31366 -330.31366 0.41802697 0.46892192 0.28195172 0.50320726 -330.31366 0 323000 -330.31366 -330.31366 0.011187847 0.0014530025 -0.076604374 0.10871491 -330.31366 0 323100 -330.31366 -330.31366 -4.0124779e-05 -2.1836491e-05 -5.5437732e-05 -4.3100113e-05 -330.31366 0 323200 -330.31366 -330.31366 -3.6183014e-07 6.5801665e-07 -8.4524451e-07 -8.9826256e-07 -330.31366 0 323300 -330.31366 -330.31366 1.1145913e-09 1.5424885e-08 -3.7508362e-08 2.5427251e-08 -330.31366 0 323347 -330.31366 -330.31366 -4.7682821e-09 -2.9277858e-09 -1.2927605e-08 1.5505446e-09 -330.31366 0 Loop time of 0.591994 on 1 procs for 803 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 = -330.311329392 -330.313656669 -330.313656669 Force two-norm initial, final = 0.71773 1.77836e-11 Force max component initial, final = 0.685574 1.60196e-11 Final line search alpha, max atom move = 1 1.60196e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 83.63 Neigh | 0.021179 | 0.021179 | 0.021179 | 0.0 | 3.58 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 3.10 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.13 Other | | 0.0564 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 323347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323347 -330.25567 -330.25567 277.63355 -126.2071 165.07141 794.03635 -330.25567 0 323400 -330.26005 -330.26005 -7.5014051 -1.3868546 8.3054917 -29.422852 -330.26005 0 323500 -330.26016 -330.26016 -0.64988355 -1.70178 -0.50690368 0.25903301 -330.26016 0 323600 -330.26017 -330.26017 0.43723604 -0.41831538 1.5349896 0.19503391 -330.26017 0 323700 -330.26017 -330.26017 -0.11296867 -1.9037696 1.0713336 0.49352999 -330.26017 0 323800 -330.26017 -330.26017 0.041196145 0.058735798 -0.020570028 0.085422666 -330.26017 0 323845 -330.26017 -330.26017 0.0075778643 0.0066749813 0.0079337443 0.0081248672 -330.26017 0 Loop time of 0.429695 on 1 procs for 498 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 = -330.255669372 -330.260168494 -330.260168494 Force two-norm initial, final = 1.05654 1.88711e-05 Force max component initial, final = 0.983863 1.00654e-05 Final line search alpha, max atom move = 1 1.00654e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33426 | 0.33426 | 0.33426 | 0.0 | 77.79 Neigh | 0.047957 | 0.047957 | 0.047957 | 0.0 | 11.16 Comm | 0.012864 | 0.012864 | 0.012864 | 0.0 | 2.99 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.10 Other | | 0.03409 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323845 -330.19938 -330.19938 270.06195 -127.64679 155.7703 782.06233 -330.19938 0 323900 -330.20353 -330.20353 -5.272753 -7.7404863 7.6405818 -15.718354 -330.20353 0 324000 -330.20362 -330.20362 -0.58161024 0.43288122 -1.1629321 -1.0147798 -330.20362 0 324100 -330.20362 -330.20362 -0.15686494 -0.34942097 -0.05014995 -0.071023906 -330.20362 0 324200 -330.20362 -330.20362 -0.0079708883 0.016356725 -0.023824214 -0.016445176 -330.20362 0 324300 -330.20362 -330.20362 -0.0039460097 -0.10456404 0.12794355 -0.035217539 -330.20362 0 324400 -330.20362 -330.20362 -0.043128111 -0.045779117 -0.055912332 -0.027692886 -330.20362 0 324500 -330.20362 -330.20362 0.0028930887 -0.0074874099 0.064084613 -0.047917937 -330.20362 0 324600 -330.20362 -330.20362 -0.0083731616 -0.011477958 -0.0075289321 -0.0061125946 -330.20362 0 324700 -330.20362 -330.20362 -6.21098e-06 -1.0789701e-05 -8.6587766e-06 8.1553747e-07 -330.20362 0 324800 -330.20362 -330.20362 2.6776318e-07 -1.482398e-06 1.7558466e-06 5.2984098e-07 -330.20362 0 324889 -330.20362 -330.20362 9.619129e-10 -7.438932e-10 9.2362717e-10 2.7060047e-09 -330.20362 0 Loop time of 0.770639 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199383813 -330.203623601 -330.203623601 Force two-norm initial, final = 1.0391 6.49659e-12 Force max component initial, final = 0.969208 3.35298e-12 Final line search alpha, max atom move = 1 3.35298e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64611 | 0.64611 | 0.64611 | 0.0 | 83.84 Neigh | 0.025635 | 0.025635 | 0.025635 | 0.0 | 3.33 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 3.11 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.12 Other | | 0.07379 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 324889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324889 -330.14548 -330.14548 252.05524 -108.10303 140.62857 723.64019 -330.14548 0 324900 -330.14863 -330.14863 -139.56171 -240.04457 -87.005392 -91.635157 -330.14863 0 325000 -330.14903 -330.14903 -14.711191 -18.416993 -7.7325127 -17.984067 -330.14903 0 325100 -330.14904 -330.14904 0.84636731 1.7742742 1.0053259 -0.24049823 -330.14904 0 325200 -330.14904 -330.14904 0.74677633 1.2495366 0.28432121 0.70647118 -330.14904 0 325300 -330.14904 -330.14904 -0.24534144 -0.55941792 0.0095807925 -0.18618719 -330.14904 0 325400 -330.14904 -330.14904 -0.33591992 -0.12859085 -0.69914302 -0.1800259 -330.14904 0 325500 -330.14904 -330.14904 -0.12965265 -0.16395122 -0.037283541 -0.18772317 -330.14904 0 325600 -330.14904 -330.14904 -0.11586849 -0.1167346 -0.12267448 -0.1081964 -330.14904 0 325700 -330.14904 -330.14904 1.5015206e-05 9.3355968e-05 9.1111455e-05 -0.0001394218 -330.14904 0 325800 -330.14904 -330.14904 -2.0897605e-05 -2.0802793e-05 -2.1302805e-05 -2.0587218e-05 -330.14904 0 325864 -330.14904 -330.14904 1.4562962e-09 2.6304596e-08 2.2451201e-08 -4.4386908e-08 -330.14904 0 Loop time of 1.21049 on 1 procs for 975 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.145484918 -330.149036425 -330.149036425 Force two-norm initial, final = 0.958335 7.17704e-11 Force max component initial, final = 0.896972 5.50113e-11 Final line search alpha, max atom move = 1 5.50113e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 86.08 Neigh | 0.021748 | 0.021748 | 0.021748 | 0.0 | 1.80 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 1.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.08 Other | | 0.1236 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 325864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325864 -330.0976 -330.0976 225.69441 -75.292222 121.321 631.05445 -330.0976 0 325900 -330.10016 -330.10016 3.6704427 1.3453157 -5.3374338 15.003446 -330.10016 0 326000 -330.10026 -330.10026 -1.8623386 -1.2736838 -2.3376819 -1.9756499 -330.10026 0 326100 -330.10026 -330.10026 -0.82161183 -1.8478273 -0.4984575 -0.11855068 -330.10026 0 326200 -330.10026 -330.10026 -0.3395454 -0.50276825 0.023216505 -0.53908445 -330.10026 0 326300 -330.10026 -330.10026 -0.01805214 -0.0027303677 -0.025711523 -0.025714529 -330.10026 0 Loop time of 0.372523 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09759703 -330.100258755 -330.100258755 Force two-norm initial, final = 0.832036 6.25426e-05 Force max component initial, final = 0.782352 3.18802e-05 Final line search alpha, max atom move = 1 3.18802e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29131 | 0.29131 | 0.29131 | 0.0 | 78.20 Neigh | 0.034399 | 0.034399 | 0.034399 | 0.0 | 9.23 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 3.31 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03396 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 326300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326300 -330.05816 -330.05816 188.61546 -43.951503 96.918119 512.87975 -330.05816 0 326400 -330.05989 -330.05989 2.4367488 2.1678536 2.4537232 2.6886695 -330.05989 0 326500 -330.0599 -330.0599 -0.49476525 -0.26465551 0.4077936 -1.6274338 -330.0599 0 326600 -330.0599 -330.0599 -0.59807224 0.59823285 -1.741287 -0.65116252 -330.0599 0 326700 -330.0599 -330.0599 0.09568116 0.51674909 -0.10631884 -0.12338677 -330.0599 0 326730 -330.0599 -330.0599 0.057361419 0.066477588 0.030163563 0.075443107 -330.0599 0 Loop time of 0.454019 on 1 procs for 430 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058155996 -330.059898808 -330.059898808 Force two-norm initial, final = 0.673433 0.000146077 Force max component initial, final = 0.635952 9.35406e-05 Final line search alpha, max atom move = 1 9.35406e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36495 | 0.36495 | 0.36495 | 0.0 | 80.38 Neigh | 0.03318 | 0.03318 | 0.03318 | 0.0 | 7.31 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 2.56 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.09 Other | | 0.04379 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326730 -330.02854 -330.02854 143.45585 -17.332191 68.8821 378.81763 -330.02854 0 326800 -330.02947 -330.02947 2.6157142 21.703665 -4.379415 -9.477107 -330.02947 0 326900 -330.02949 -330.02949 -1.8191586 -3.175703 -2.5908128 0.30904016 -330.02949 0 327000 -330.02949 -330.02949 -0.0068194328 0.099515308 -0.083767932 -0.036205674 -330.02949 0 327100 -330.02949 -330.02949 -0.22736433 -0.15331693 -0.4885149 -0.040261171 -330.02949 0 327200 -330.02949 -330.02949 -0.0086155799 -0.0080763725 -0.0018459255 -0.015924442 -330.02949 0 327253 -330.02949 -330.02949 -1.3318572e-05 -0.00081487309 0.00036087549 0.00041404188 -330.02949 0 Loop time of 0.410429 on 1 procs for 523 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 = -330.028544091 -330.029489763 -330.029489763 Force two-norm initial, final = 0.495313 1.51534e-06 Force max component initial, final = 0.469789 1.01072e-06 Final line search alpha, max atom move = 1 1.01072e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3308 | 0.3308 | 0.3308 | 0.0 | 80.60 Neigh | 0.027894 | 0.027894 | 0.027894 | 0.0 | 6.80 Comm | 0.013313 | 0.013313 | 0.013313 | 0.0 | 3.24 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.11 Other | | 0.03787 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 327253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327253 -330.00971 -330.00971 93.07673 3.1800188 40.379852 235.67032 -330.00971 0 327300 -330.01007 -330.01007 3.5109817 2.8846495 2.982741 4.6655545 -330.01007 0 327400 -330.01008 -330.01008 -0.52612911 -0.44308571 -0.56942159 -0.56588004 -330.01008 0 327500 -330.01008 -330.01008 -0.74874424 -0.60944594 -0.75521506 -0.88157173 -330.01008 0 327600 -330.01008 -330.01008 -0.55152099 -0.40974532 -0.85681277 -0.38800487 -330.01008 0 327700 -330.01008 -330.01008 -0.0089142449 -0.0052853289 -0.00056051292 -0.020896893 -330.01008 0 327800 -330.01008 -330.01008 -5.5278292e-05 -6.3351538e-05 -5.8150162e-05 -4.4333175e-05 -330.01008 0 327900 -330.01008 -330.01008 3.745165e-08 5.6182372e-07 -1.1448e-06 6.9533123e-07 -330.01008 0 328000 -330.01008 -330.01008 -2.9675246e-08 -4.2978807e-08 -5.6301491e-08 1.0254559e-08 -330.01008 0 328087 -330.01008 -330.01008 5.1204636e-09 8.4839095e-10 7.2785667e-09 7.2344331e-09 -330.01008 0 Loop time of 0.607832 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 = -330.009713741 -330.010078928 -330.010078928 Force two-norm initial, final = 0.307068 1.3451e-11 Force max component initial, final = 0.2923 9.02832e-12 Final line search alpha, max atom move = 1 9.02832e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51806 | 0.51806 | 0.51806 | 0.0 | 85.23 Neigh | 0.012505 | 0.012505 | 0.012505 | 0.0 | 2.06 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.05 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.05781 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 328087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328087 -330.00236 -330.00236 34.006478 4.396721 12.79513 84.827582 -330.00236 0 328100 -330.00241 -330.00241 -1.2710904 -1.4551034 3.2047158 -5.5628837 -330.00241 0 328200 -330.00242 -330.00242 0.874702 1.0426186 1.0766669 0.50482051 -330.00242 0 328300 -330.00242 -330.00242 0.13590976 -0.21178307 0.27101212 0.34850022 -330.00242 0 328400 -330.00242 -330.00242 0.028639505 -0.017529933 0.051106282 0.052342167 -330.00242 0 328500 -330.00242 -330.00242 -0.0066864138 -0.0058314123 -0.007123867 -0.0071039622 -330.00242 0 328600 -330.00242 -330.00242 -8.2841141e-05 -6.019698e-05 -0.00014977039 -3.8556053e-05 -330.00242 0 328700 -330.00242 -330.00242 -9.3436981e-08 -8.1710482e-08 -1.2556792e-07 -7.3032542e-08 -330.00242 0 Loop time of 0.46532 on 1 procs for 613 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 = -330.0023631 -330.002415665 -330.002415665 Force two-norm initial, final = 0.110481 2.1201e-10 Force max component initial, final = 0.105219 1.55758e-10 Final line search alpha, max atom move = 1 1.55758e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40199 | 0.40199 | 0.40199 | 0.0 | 86.39 Neigh | 0.0073013 | 0.0073013 | 0.0073013 | 0.0 | 1.57 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 2.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.042 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 328700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328700 -330.00669 -330.00669 -30.059058 -7.3595263 -14.183051 -68.634597 -330.00669 0 328800 -330.00674 -330.00674 0.17325576 1.3981439 0.24039742 -1.118774 -330.00674 0 328900 -330.00674 -330.00674 -0.54072351 -0.60754609 -0.13457145 -0.88005298 -330.00674 0 329000 -330.00674 -330.00674 -0.28899459 -0.39218691 0.15317931 -0.62797618 -330.00674 0 329100 -330.00674 -330.00674 -0.00063255698 -0.0029480571 -0.0061043448 0.007154731 -330.00674 0 329200 -330.00674 -330.00674 -0.00031184927 -7.9721087e-05 -0.00075533205 -0.00010049468 -330.00674 0 329300 -330.00674 -330.00674 3.423451e-06 3.4232418e-05 -1.963366e-05 -4.3284053e-06 -330.00674 0 329366 -330.00674 -330.00674 -1.5798618e-07 -3.1753734e-06 -3.7393006e-06 6.4407154e-06 -330.00674 0 Loop time of 0.520157 on 1 procs for 666 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 = -330.006686555 -330.006741589 -330.006741589 Force two-norm initial, final = 0.0931236 1.22138e-08 Force max component initial, final = 0.085136 7.98919e-09 Final line search alpha, max atom move = 1 7.98919e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44585 | 0.44585 | 0.44585 | 0.0 | 85.71 Neigh | 0.0031626 | 0.0031626 | 0.0031626 | 0.0 | 0.61 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 3.99 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.12 Other | | 0.04966 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 329366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329366 -330.02238 -330.02238 -87.498069 -5.8150001 -41.049002 -215.6302 -330.02238 0 329400 -330.02274 -330.02274 -2.3895156 -4.1256417 0.31763749 -3.3605424 -330.02274 0 329500 -330.02275 -330.02275 2.0663049 1.4985864 3.0821251 1.6182032 -330.02275 0 329600 -330.02275 -330.02275 0.41476356 -0.17889017 0.14824005 1.2749408 -330.02275 0 329700 -330.02275 -330.02275 0.35773153 0.67662478 0.088431939 0.30813786 -330.02275 0 329800 -330.02275 -330.02275 0.0014542005 0.0019410325 -0.0011571731 0.0035787421 -330.02275 0 329900 -330.02275 -330.02275 3.4838075e-05 0.00026158616 3.6307427e-05 -0.00019337936 -330.02275 0 330000 -330.02275 -330.02275 5.3983812e-07 -1.256613e-05 4.6272857e-05 -3.2087213e-05 -330.02275 0 330100 -330.02275 -330.02275 6.4073853e-08 2.006655e-07 -1.0961581e-07 1.0117186e-07 -330.02275 0 330174 -330.02275 -330.02275 8.3553208e-09 4.212334e-09 1.3561764e-08 7.2918647e-09 -330.02275 0 Loop time of 0.709517 on 1 procs for 808 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 = -330.022381851 -330.022750303 -330.022750303 Force two-norm initial, final = 0.283976 2.22634e-11 Force max component initial, final = 0.267466 1.68206e-11 Final line search alpha, max atom move = 1 1.68206e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59095 | 0.59095 | 0.59095 | 0.0 | 83.29 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.75 Comm | 0.029584 | 0.029584 | 0.029584 | 0.0 | 4.17 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.07571 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 330174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330174 -330.04879 -330.04879 -136.73909 11.792155 -68.044569 -353.96486 -330.04879 0 330200 -330.04968 -330.04968 2.2931253 0.63041753 -16.229677 22.478635 -330.04968 0 330300 -330.04974 -330.04974 0.30997471 2.0347215 -1.2767416 0.17194428 -330.04974 0 330400 -330.04974 -330.04974 0.10951627 0.25484566 0.074341374 -0.00063821178 -330.04974 0 330500 -330.04974 -330.04974 0.06278251 -0.17937356 0.15796889 0.20975221 -330.04974 0 330589 -330.04974 -330.04974 -0.022454504 -0.017013026 0.00046287469 -0.050813359 -330.04974 0 Loop time of 0.323853 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048790196 -330.049738034 -330.049738034 Force two-norm initial, final = 0.464843 9.83608e-05 Force max component initial, final = 0.439022 6.30258e-05 Final line search alpha, max atom move = 1 6.30258e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26399 | 0.26399 | 0.26399 | 0.0 | 81.51 Neigh | 0.019546 | 0.019546 | 0.019546 | 0.0 | 6.04 Comm | 0.010395 | 0.010395 | 0.010395 | 0.0 | 3.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.12 Other | | 0.02948 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 330589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330589 -330.08512 -330.08512 -181.93914 32.348609 -93.787381 -484.37865 -330.08512 0 330600 -330.08667 -330.08667 28.349263 -7.3272945 96.103658 -3.7285732 -330.08667 0 330700 -330.08686 -330.08686 -2.2964884 -3.0212726 -2.0141811 -1.8540114 -330.08686 0 330800 -330.08687 -330.08687 0.38969604 0.57735256 0.47282274 0.11891284 -330.08687 0 330900 -330.08687 -330.08687 0.0012666338 0.00077387157 0.0014795378 0.0015464921 -330.08687 0 331000 -330.08687 -330.08687 -1.0128601e-05 -1.1706459e-05 -8.7111295e-06 -9.9682134e-06 -330.08687 0 331086 -330.08687 -330.08687 -2.5891924e-09 7.238533e-09 -9.5909397e-10 -1.4047016e-08 -330.08687 0 Loop time of 0.398368 on 1 procs for 497 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 = -330.085117767 -330.086868085 -330.086868085 Force two-norm initial, final = 0.636052 2.239e-11 Force max component initial, final = 0.600703 1.74215e-11 Final line search alpha, max atom move = 1 1.74215e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3244 | 0.3244 | 0.3244 | 0.0 | 81.43 Neigh | 0.023552 | 0.023552 | 0.023552 | 0.0 | 5.91 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.03709 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 331086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331086 -330.13023 -330.13023 -219.423 56.654147 -115.14577 -599.77737 -330.13023 0 331100 -330.13261 -330.13261 26.231394 34.586826 30.165428 13.941927 -330.13261 0 331200 -330.13292 -330.13292 1.2491218 2.3780438 -1.8515157 3.2208372 -330.13292 0 331300 -330.13292 -330.13292 0.13167422 0.16859078 0.47085792 -0.24442604 -330.13292 0 331400 -330.13292 -330.13292 0.34114465 0.19952262 0.29107306 0.53283827 -330.13292 0 331500 -330.13292 -330.13292 0.067127747 0.072646353 0.052937989 0.075798898 -330.13292 0 331600 -330.13292 -330.13292 0.00027639988 0.00036400473 0.00092130041 -0.00045610548 -330.13292 0 331700 -330.13292 -330.13292 7.8445615e-06 1.3176765e-05 2.0097901e-05 -9.7409808e-06 -330.13292 0 331800 -330.13292 -330.13292 2.3386925e-07 2.5378509e-07 1.9038357e-07 2.5743908e-07 -330.13292 0 331900 -330.13292 -330.13292 -2.7956502e-09 1.8197464e-09 -1.3559468e-09 -8.8507503e-09 -330.13292 0 331951 -330.13292 -330.13292 -1.8750791e-09 -5.8689357e-09 5.755713e-10 -3.3187275e-10 -330.13292 0 Loop time of 0.985026 on 1 procs for 865 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.130234911 -330.132923535 -330.132923535 Force two-norm initial, final = 0.787943 8.1045e-12 Force max component initial, final = 0.743699 7.27493e-12 Final line search alpha, max atom move = 1 7.27493e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84354 | 0.84354 | 0.84354 | 0.0 | 85.64 Neigh | 0.032955 | 0.032955 | 0.032955 | 0.0 | 3.35 Comm | 0.02099 | 0.02099 | 0.02099 | 0.0 | 2.13 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.08652 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 331951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331951 -330.18207 -330.18207 -245.30529 83.890929 -131.29893 -688.50786 -330.18207 0 332000 -330.18554 -330.18554 0.97652883 5.5036932 -19.998288 17.424181 -330.18554 0 332100 -330.18566 -330.18566 6.5906833 2.6095456 11.64457 5.5179343 -330.18566 0 332200 -330.18566 -330.18566 -0.52119992 -0.95432846 -0.14057857 -0.46869273 -330.18566 0 332300 -330.18566 -330.18566 -0.46240628 0.25679147 -0.42317695 -1.2208334 -330.18566 0 332400 -330.18566 -330.18566 -0.15147374 0.033402289 -0.066469673 -0.42135384 -330.18566 0 332500 -330.18566 -330.18566 -0.013524 -0.078240925 -0.11927423 0.15694315 -330.18566 0 332600 -330.18566 -330.18566 0.038476751 0.047214374 0.039489069 0.028726809 -330.18566 0 332609 -330.18566 -330.18566 -0.00063657363 -0.029813029 -0.0125012 0.040404507 -330.18566 0 Loop time of 0.505186 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 = -330.182072261 -330.185663093 -330.185663093 Force two-norm initial, final = 0.906013 7.35818e-05 Force max component initial, final = 0.853561 5.00979e-05 Final line search alpha, max atom move = 1 5.00979e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41012 | 0.41012 | 0.41012 | 0.0 | 81.18 Neigh | 0.032473 | 0.032473 | 0.032473 | 0.0 | 6.43 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 3.28 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.04526 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 332609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332609 -330.23727 -330.23727 -259.17842 102.69513 -143.5738 -736.65659 -330.23727 0 332700 -330.24146 -330.24146 4.0586214 4.452422 -7.2749768 14.998419 -330.24146 0 332800 -330.24151 -330.24151 3.986695 6.6758445 1.6579693 3.6262713 -330.24151 0 332900 -330.24151 -330.24151 1.5078867 1.5648111 1.6868555 1.2719935 -330.24151 0 333000 -330.24151 -330.24151 -0.025064914 -0.086115422 0.13106544 -0.12014476 -330.24151 0 333100 -330.24151 -330.24151 -0.14891146 -0.1964244 -0.17767133 -0.072638637 -330.24151 0 333200 -330.24151 -330.24151 0.0010779586 0.0015010902 0.00063662984 0.0010961556 -330.24151 0 333300 -330.24151 -330.24151 1.6148117e-05 5.247067e-05 2.0607356e-05 -2.4633675e-05 -330.24151 0 333351 -330.24151 -330.24151 -2.2389166e-07 -2.5086126e-06 6.0845609e-06 -4.2476233e-06 -330.24151 0 Loop time of 0.594394 on 1 procs for 742 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 = -330.237273944 -330.241511573 -330.241511573 Force two-norm initial, final = 0.971997 9.84602e-09 Force max component initial, final = 0.913064 7.54049e-09 Final line search alpha, max atom move = 1 7.54049e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 80.54 Neigh | 0.038962 | 0.038962 | 0.038962 | 0.0 | 6.55 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 3.65 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.12 Other | | 0.0542 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333351 -330.29103 -330.29103 -256.92011 108.20018 -150.77199 -728.18853 -330.29103 0 333400 -330.29524 -330.29524 -5.9297218 -2.7187918 -4.1673868 -10.902987 -330.29524 0 333500 -330.29538 -330.29538 9.7646991 8.0732197 13.661253 7.5596245 -330.29538 0 333600 -330.29538 -330.29538 -0.35500134 -3.4626059 2.4853811 -0.087779244 -330.29538 0 333700 -330.29539 -330.29539 -0.016344126 0.063032924 -0.11421449 0.0021491871 -330.29539 0 333800 -330.29539 -330.29539 0.0030747028 0.0051431545 0.004505422 -0.00042446816 -330.29539 0 333900 -330.29539 -330.29539 9.9626373e-07 2.9951359e-06 4.9206046e-06 -4.9269492e-06 -330.29539 0 334000 -330.29539 -330.29539 -3.1107059e-09 -6.8813739e-09 -1.8079171e-09 -6.4282654e-10 -330.29539 0 334038 -330.29539 -330.29539 -2.1897335e-08 -1.2351441e-08 -1.0902123e-08 -4.2438442e-08 -330.29539 0 Loop time of 0.578623 on 1 procs for 687 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 = -330.291026981 -330.295385092 -330.295385092 Force two-norm initial, final = 0.964667 6.00871e-11 Force max component initial, final = 0.902374 5.26005e-11 Final line search alpha, max atom move = 1 5.26005e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46561 | 0.46561 | 0.46561 | 0.0 | 80.47 Neigh | 0.034092 | 0.034092 | 0.034092 | 0.0 | 5.89 Comm | 0.017089 | 0.017089 | 0.017089 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.11 Other | | 0.06105 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 334038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334038 -330.33687 -330.33687 -230.72741 103.08502 -148.5301 -646.73715 -330.33687 0 334100 -330.34048 -330.34048 -0.53307526 3.8618421 -3.9567861 -1.5042818 -330.34048 0 334200 -330.34057 -330.34057 -5.2960878 -4.1985429 -9.4461185 -2.2436019 -330.34057 0 334300 -330.34058 -330.34058 -0.3353819 -0.52624779 -0.28260459 -0.19729331 -330.34058 0 334389 -330.34058 -330.34058 -0.014133633 -0.014656918 -0.014673377 -0.013070605 -330.34058 0 Loop time of 0.330869 on 1 procs for 351 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 = -330.33686506 -330.340575379 -330.340575379 Force two-norm initial, final = 0.862736 4.42445e-05 Force max component initial, final = 0.80127 1.81779e-05 Final line search alpha, max atom move = 1 1.81779e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25218 | 0.25218 | 0.25218 | 0.0 | 76.22 Neigh | 0.036607 | 0.036607 | 0.036607 | 0.0 | 11.06 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 3.44 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03027 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 87 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 : 334389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334389 -330.36703 -330.36703 -168.73032 93.874809 -130.43369 -469.63208 -330.36703 0 334400 -330.36875 -330.36875 -159.5583 -220.09658 -206.25108 -52.327258 -330.36875 0 334500 -330.36923 -330.36923 -0.83878439 -0.38551225 -0.66595313 -1.4648878 -330.36923 0 334600 -330.36925 -330.36925 -0.18691256 -0.22966824 -0.28829178 -0.042777646 -330.36925 0 334700 -330.36925 -330.36925 -0.44421753 -0.21406972 -0.45412999 -0.66445288 -330.36925 0 334800 -330.36925 -330.36925 -0.026665822 0.061952986 -0.33775595 0.1958055 -330.36925 0 334889 -330.36925 -330.36925 0.0011498001 0.0011640529 0.0057730706 -0.0034877233 -330.36925 0 Loop time of 0.433111 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367026754 -330.369247591 -330.369247591 Force two-norm initial, final = 0.638183 2.05862e-05 Force max component initial, final = 0.581736 7.1509e-06 Final line search alpha, max atom move = 1 7.1509e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35173 | 0.35173 | 0.35173 | 0.0 | 81.21 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 5.71 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 3.27 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.12 Other | | 0.04188 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 334889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334889 -330.37407 -330.37407 -51.465967 95.008795 -89.913478 -159.49322 -330.37407 0 334900 -330.37441 -330.37441 -33.278673 -68.390024 34.585479 -66.031475 -330.37441 0 335000 -330.3745 -330.3745 1.2941807 0.45469936 0.36923352 3.0586091 -330.3745 0 335100 -330.37451 -330.37451 0.72062161 -3.8778331 4.5698611 1.4698369 -330.37451 0 335200 -330.37451 -330.37451 -0.057750427 -0.11590558 0.04681528 -0.10416098 -330.37451 0 335224 -330.37451 -330.37451 -0.001114115 0.0072064091 -0.016478322 0.0059295682 -330.37451 0 Loop time of 0.289794 on 1 procs for 335 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 = -330.374068465 -330.374508215 -330.374508215 Force two-norm initial, final = 0.265821 4.64202e-05 Force max component initial, final = 0.197536 2.04101e-05 Final line search alpha, max atom move = 1 2.04101e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23034 | 0.23034 | 0.23034 | 0.0 | 79.48 Neigh | 0.023108 | 0.023108 | 0.023108 | 0.0 | 7.97 Comm | 0.0094812 | 0.0094812 | 0.0094812 | 0.0 | 3.27 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.12 Other | | 0.02645 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 335224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335224 -330.35234 -330.35234 168.44077 147.26968 -29.810367 387.86299 -330.35234 0 335300 -330.35376 -330.35376 -4.7687767 1.8472498 -0.66290136 -15.490679 -330.35376 0 335400 -330.35377 -330.35377 -2.3474638 -0.57827611 -3.4539831 -3.0101322 -330.35377 0 335500 -330.35377 -330.35377 -1.3813758 -1.8295114 -0.2820762 -2.0325398 -330.35377 0 335600 -330.35377 -330.35377 2.1443411 -0.46504986 8.2674803 -1.369407 -330.35377 0 335700 -330.35377 -330.35377 1.7223619 3.4201636 -1.2037698 2.9506918 -330.35377 0 335800 -330.35377 -330.35377 0.17332326 0.37221849 -0.11405684 0.26180814 -330.35377 0 335900 -330.35377 -330.35377 0.42278437 0.81380295 0.04612772 0.40842244 -330.35377 0 336000 -330.35377 -330.35377 0.22435841 0.10637115 0.36673373 0.19997034 -330.35377 0 336100 -330.35377 -330.35377 0.019741313 0.025641157 -0.035499777 0.069082559 -330.35377 0 336200 -330.35377 -330.35377 0.084208412 0.063373241 0.13605957 0.053192426 -330.35377 0 336300 -330.35377 -330.35377 -0.054239893 -0.040404527 -0.04211336 -0.080201793 -330.35377 0 336400 -330.35377 -330.35377 -5.8823535e-05 -0.00070035856 0.00021400796 0.00030988 -330.35377 0 336500 -330.35377 -330.35377 3.3978034e-06 4.9629436e-06 2.0412425e-06 3.1892242e-06 -330.35377 0 336522 -330.35377 -330.35377 -1.0089758e-06 -9.1276978e-07 -1.0159786e-06 -1.0981791e-06 -330.35377 0 Loop time of 1.42648 on 1 procs for 1298 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352336401 -330.353772647 -330.353772647 Force two-norm initial, final = 0.536158 2.85708e-09 Force max component initial, final = 0.480352 1.35995e-09 Final line search alpha, max atom move = 1 1.35995e-09 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 85.08 Neigh | 0.021324 | 0.021324 | 0.021324 | 0.0 | 1.49 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 2.17 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.09 Other | | 0.1592 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 336522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336522 -330.30347 -330.30347 339.30886 153.31742 15.864208 848.74496 -330.30347 0 336600 -330.3087 -330.3087 -5.0520826 -7.1242836 -6.4516941 -1.5802701 -330.3087 0 336700 -330.30876 -330.30876 0.74478985 1.8051004 0.013128766 0.4161404 -330.30876 0 336800 -330.30876 -330.30876 0.59145478 1.0526772 0.85618541 -0.13449822 -330.30876 0 336900 -330.30876 -330.30876 -0.15696999 -0.072137999 -0.32586836 -0.072903613 -330.30876 0 337000 -330.30876 -330.30876 -0.22057106 0.057252213 -0.44007977 -0.27888563 -330.30876 0 337100 -330.30876 -330.30876 -0.15463531 0.14325034 -0.45454287 -0.15261339 -330.30876 0 337200 -330.30876 -330.30876 -0.087151409 -0.156657 -0.0363993 -0.068397928 -330.30876 0 337300 -330.30876 -330.30876 -0.03483138 -0.027610803 -0.038254087 -0.038629248 -330.30876 0 337400 -330.30876 -330.30876 -0.00017637776 -0.0018735506 0.00092107214 0.00042334519 -330.30876 0 337500 -330.30876 -330.30876 -0.00019456458 -0.000187783 -0.00019020884 -0.0002057019 -330.30876 0 337600 -330.30876 -330.30876 -7.6043055e-07 -7.6203212e-07 -1.7329683e-07 -1.3459627e-06 -330.30876 0 337616 -330.30876 -330.30876 -4.8481989e-08 -3.9625987e-07 -9.3932478e-08 3.4474638e-07 -330.30876 0 Loop time of 1.19961 on 1 procs for 1094 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303466157 -330.308757364 -330.308757364 Force two-norm initial, final = 1.11003 2.43264e-09 Force max component initial, final = 1.05128 5.45098e-10 Final line search alpha, max atom move = 1 5.45098e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 87.06 Neigh | 0.030014 | 0.030014 | 0.030014 | 0.0 | 2.50 Comm | 0.039105 | 0.039105 | 0.039105 | 0.0 | 3.26 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.10 Other | | 0.08476 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 337616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337616 -330.23754 -330.23754 400.25118 90.341845 39.27976 1071.1319 -330.23754 0 337700 -330.24538 -330.24538 -44.73162 -39.713235 -28.703869 -65.777755 -330.24538 0 337800 -330.24546 -330.24546 -0.02009009 0.65337413 -1.3425705 0.62892614 -330.24546 0 337900 -330.24546 -330.24546 0.013117619 0.41647647 -0.074409857 -0.30271376 -330.24546 0 338000 -330.24546 -330.24546 -0.051736479 -0.19851978 -0.14901511 0.19232546 -330.24546 0 338100 -330.24546 -330.24546 -0.067747988 -0.057456264 -0.067068264 -0.078719436 -330.24546 0 338200 -330.24546 -330.24546 -0.00074672221 0.00081359596 -0.0064557592 0.0034019966 -330.24546 0 338300 -330.24546 -330.24546 0.0004537319 0.00010028052 0.00057728549 0.00068362969 -330.24546 0 338400 -330.24546 -330.24546 2.1445971e-08 7.8430939e-08 2.8433009e-08 -4.2526036e-08 -330.24546 0 338500 -330.24546 -330.24546 2.4453757e-08 1.5781507e-08 8.604467e-09 4.8975296e-08 -330.24546 0 338600 -330.24546 -330.24546 2.69985e-08 5.147112e-08 2.5493437e-08 4.0309427e-09 -330.24546 0 338602 -330.24546 -330.24546 1.1667115e-08 1.6683621e-08 1.6477819e-08 1.839905e-09 -330.24546 0 Loop time of 1.13337 on 1 procs for 986 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.237539194 -330.245460883 -330.245460883 Force two-norm initial, final = 1.38532 3.23938e-11 Force max component initial, final = 1.32706 2.06798e-11 Final line search alpha, max atom move = 1 2.06798e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8831 | 0.8831 | 0.8831 | 0.0 | 77.92 Neigh | 0.06623 | 0.06623 | 0.06623 | 0.0 | 5.84 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 4.59 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.08 Other | | 0.1309 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 96 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 : 338602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338602 -330.16219 -330.16219 410.59482 17.939141 48.816948 1165.0284 -330.16219 0 338700 -330.17114 -330.17114 14.925493 27.012166 2.6851431 15.079171 -330.17114 0 338800 -330.17121 -330.17121 0.87876469 0.88313382 0.51029522 1.242865 -330.17121 0 338900 -330.17121 -330.17121 0.09665218 0.13556505 0.21139859 -0.057007099 -330.17121 0 339000 -330.17121 -330.17121 0.054241067 0.037991106 -0.25516552 0.37989762 -330.17121 0 339100 -330.17121 -330.17121 0.0058401284 0.0084424332 0.018407811 -0.0093298587 -330.17121 0 339200 -330.17121 -330.17121 0.00021888088 -0.0012141207 -0.0038978679 0.0057686312 -330.17121 0 339300 -330.17121 -330.17121 -0.00016919727 -8.1016852e-05 -1.7544735e-05 -0.00040903023 -330.17121 0 339400 -330.17121 -330.17121 1.5719695e-08 7.5591115e-08 -6.7449369e-08 3.9017338e-08 -330.17121 0 339441 -330.17121 -330.17121 -8.3233678e-11 -4.0344894e-08 -2.4570807e-09 4.2552273e-08 -330.17121 0 Loop time of 0.653498 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162189032 -330.171206875 -330.171206875 Force two-norm initial, final = 1.50199 7.31246e-11 Force max component initial, final = 1.4438 5.2722e-11 Final line search alpha, max atom move = 1 5.2722e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53965 | 0.53965 | 0.53965 | 0.0 | 82.58 Neigh | 0.03284 | 0.03284 | 0.03284 | 0.0 | 5.03 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.09 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.05985 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 339441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339441 -330.0837 -330.0837 399.50892 -35.341328 52.38784 1181.4803 -330.0837 0 339500 -330.09245 -330.09245 -2.235632 2.7403153 16.488019 -25.93523 -330.09245 0 339600 -330.09265 -330.09265 -0.23244457 5.691659 -12.891673 6.5026806 -330.09265 0 339700 -330.09267 -330.09267 1.7704471 2.6257377 -0.58667473 3.2722782 -330.09267 0 339800 -330.09267 -330.09267 -0.041846466 0.086176806 -0.028745009 -0.18297119 -330.09267 0 339900 -330.09267 -330.09267 -0.0058443305 0.0086359885 -0.027233155 0.0010641749 -330.09267 0 340000 -330.09267 -330.09267 -0.0001333195 0.00033755787 -0.00055827862 -0.00017923775 -330.09267 0 340100 -330.09267 -330.09267 -0.00012557337 -5.3392702e-05 -0.00031032629 -1.3001131e-05 -330.09267 0 340168 -330.09267 -330.09267 -7.9671792e-06 -1.2209827e-05 -2.8195095e-05 1.6503385e-05 -330.09267 0 Loop time of 0.587091 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 = -330.083697166 -330.092671678 -330.092671678 Force two-norm initial, final = 1.52293 5.5146e-08 Force max component initial, final = 1.46462 3.4961e-08 Final line search alpha, max atom move = 1 3.4961e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45766 | 0.45766 | 0.45766 | 0.0 | 77.95 Neigh | 0.058398 | 0.058398 | 0.058398 | 0.0 | 9.95 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 3.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05068 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 168 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340168 -330.00729 -330.00729 380.87832 -58.704177 55.180739 1146.1584 -330.00729 0 340200 -330.01514 -330.01514 -16.917624 -8.857508 -21.857721 -20.037643 -330.01514 0 340300 -330.01547 -330.01547 -3.9110251 -3.360989 0.51007684 -8.8821633 -330.01547 0 340400 -330.01548 -330.01548 0.55554359 0.61604827 0.28678388 0.76379862 -330.01548 0 340500 -330.01548 -330.01548 0.20398036 0.20937891 0.34999786 0.052564322 -330.01548 0 340600 -330.01548 -330.01548 -0.31434493 -0.45600628 -0.097401287 -0.38962722 -330.01548 0 340700 -330.01548 -330.01548 -0.31148876 -0.52625493 0.00093050397 -0.40914186 -330.01548 0 340800 -330.01548 -330.01548 -0.076195355 -0.16680756 -0.028670852 -0.033107651 -330.01548 0 340900 -330.01548 -330.01548 0.0060741488 0.0026961662 0.0087841194 0.0067421608 -330.01548 0 341000 -330.01548 -330.01548 -1.0490218e-05 5.1001366e-05 3.162019e-05 -0.00011409221 -330.01548 0 341100 -330.01548 -330.01548 3.2217051e-08 3.35445e-06 1.7361024e-06 -4.9939013e-06 -330.01548 0 341200 -330.01548 -330.01548 -1.7892188e-07 -1.4844425e-07 -1.1090513e-07 -2.7741626e-07 -330.01548 0 341230 -330.01548 -330.01548 -4.9894229e-08 -1.858962e-08 -8.8594234e-08 -4.2498833e-08 -330.01548 0 Loop time of 0.786313 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.00728745 -330.015478497 -330.015478497 Force two-norm initial, final = 1.47756 1.24636e-10 Force max component initial, final = 1.42124 1.09886e-10 Final line search alpha, max atom move = 1 1.09886e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65618 | 0.65618 | 0.65618 | 0.0 | 83.45 Neigh | 0.032723 | 0.032723 | 0.032723 | 0.0 | 4.16 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 3.08 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.12 Other | | 0.07202 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 341230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341230 -329.93709 -329.93709 356.61131 -57.757147 57.762011 1069.8291 -329.93709 0 341300 -329.94396 -329.94396 5.8946426 18.489135 1.4513817 -2.2565896 -329.94396 0 341400 -329.94404 -329.94404 1.6109176 2.2748726 1.6517858 0.90609444 -329.94404 0 341500 -329.94404 -329.94404 -0.040887532 -0.063015119 0.1067589 -0.16640638 -329.94404 0 341600 -329.94404 -329.94404 0.05989956 0.10676756 0.068459165 0.0044719563 -329.94404 0 341695 -329.94404 -329.94404 6.2287134e-05 0.0002243003 5.4826114e-05 -9.2265017e-05 -329.94404 0 Loop time of 0.403182 on 1 procs for 465 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 = -329.937090696 -329.944037581 -329.944037581 Force two-norm initial, final = 1.37849 1.85988e-06 Force max component initial, final = 1.32698 4.27716e-07 Final line search alpha, max atom move = 1 4.27716e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32256 | 0.32256 | 0.32256 | 0.0 | 80.00 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 7.26 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.26 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03765 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 341695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341695 -329.87578 -329.87578 320.27161 -52.381737 56.32792 956.86866 -329.87578 0 341700 -329.8794 -329.8794 -139.8658 -90.823968 -361.04971 32.276272 -329.8794 0 341800 -329.88119 -329.88119 -44.653202 -65.61884 23.580264 -91.921031 -329.88119 0 341900 -329.88122 -329.88122 0.35595318 -0.68150495 0.75698579 0.9923787 -329.88122 0 342000 -329.88122 -329.88122 -0.66391521 0.43565085 -1.039338 -1.3880585 -329.88122 0 342100 -329.88122 -329.88122 -0.36379672 -0.40067444 -0.23845924 -0.45225649 -329.88122 0 342200 -329.88122 -329.88122 -0.086085667 0.1155724 -0.34597645 -0.027852958 -329.88122 0 342300 -329.88122 -329.88122 -0.034947796 0.05154585 -0.087254683 -0.069134555 -329.88122 0 342400 -329.88122 -329.88122 -0.073105777 -0.078486048 -0.07895052 -0.061880762 -329.88122 0 342500 -329.88122 -329.88122 0.0029416206 -0.00094436939 0.0039248319 0.0058443991 -329.88122 0 342600 -329.88122 -329.88122 4.9384078e-05 5.3666926e-05 -5.7481747e-05 0.00015196706 -329.88122 0 342700 -329.88122 -329.88122 -3.0711351e-05 0.00012423034 0.00010091326 -0.00031727766 -329.88122 0 342726 -329.88122 -329.88122 -0.00014767025 -0.00015540614 -0.0001544379 -0.00013316672 -329.88122 0 Loop time of 0.938245 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 = -329.875781813 -329.881219408 -329.881219408 Force two-norm initial, final = 1.23232 3.18842e-07 Force max component initial, final = 1.1872 1.92895e-07 Final line search alpha, max atom move = 1 1.92895e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.787 | 0.787 | 0.787 | 0.0 | 83.88 Neigh | 0.023775 | 0.023775 | 0.023775 | 0.0 | 2.53 Comm | 0.029218 | 0.029218 | 0.029218 | 0.0 | 3.11 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.13 Other | | 0.09682 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 342726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342726 -329.82435 -329.82435 269.58591 -54.804043 48.944723 814.61705 -329.82435 0 342800 -329.82818 -329.82818 -0.36789396 1.5407101 -3.4209768 0.77658485 -329.82818 0 342900 -329.82823 -329.82823 -0.69618282 -0.3999533 -2.7275273 1.0389321 -329.82823 0 343000 -329.82823 -329.82823 0.024675782 -0.013756533 0.13627375 -0.048489875 -329.82823 0 343100 -329.82823 -329.82823 -0.004399607 -0.0038041557 -0.0013215257 -0.0080731397 -329.82823 0 343200 -329.82823 -329.82823 7.8597127e-05 0.0013565846 -0.00044751921 -0.00067327403 -329.82823 0 343300 -329.82823 -329.82823 0.00013268171 0.00015866058 0.00013938636 9.9998193e-05 -329.82823 0 343400 -329.82823 -329.82823 6.9422725e-05 4.3492798e-05 8.2957021e-05 8.1818356e-05 -329.82823 0 343500 -329.82823 -329.82823 6.5617055e-08 2.2308519e-08 1.5251142e-07 2.2031222e-08 -329.82823 0 343547 -329.82823 -329.82823 -1.6092902e-08 -2.1438907e-08 -2.4995966e-08 -1.8438327e-09 -329.82823 0 Loop time of 0.756458 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 = -329.824349486 -329.828228325 -329.828228325 Force two-norm initial, final = 1.04927 4.13114e-11 Force max component initial, final = 1.01098 3.10276e-11 Final line search alpha, max atom move = 1 3.10276e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61779 | 0.61779 | 0.61779 | 0.0 | 81.67 Neigh | 0.03798 | 0.03798 | 0.03798 | 0.0 | 5.02 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 3.24 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.12 Other | | 0.07507 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 Neighbor list builds = 87 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 : 343547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343547 -329.78273 -329.78273 213.78613 -53.855093 38.729008 656.48447 -329.78273 0 343600 -329.78516 -329.78516 -1.5201118 -3.662865 -4.1725562 3.2750857 -329.78516 0 343700 -329.78523 -329.78523 -4.1083385 -2.4441254 -5.1527341 -4.7281561 -329.78523 0 343800 -329.78523 -329.78523 0.022665262 0.033807494 -0.043457743 0.077646035 -329.78523 0 343900 -329.78523 -329.78523 0.0026549904 -0.019982858 -0.0046968722 0.032644702 -329.78523 0 344000 -329.78523 -329.78523 0.00014585562 0.00030887955 0.00048469407 -0.00035600674 -329.78523 0 344100 -329.78523 -329.78523 7.5484148e-08 -6.8805391e-08 3.9438011e-07 -9.9122279e-08 -329.78523 0 344200 -329.78523 -329.78523 6.8861941e-09 3.4444811e-08 -1.3546665e-08 -2.3956364e-10 -329.78523 0 344293 -329.78523 -329.78523 1.2696657e-09 1.8194217e-10 -1.9508417e-09 5.5778966e-09 -329.78523 0 Loop time of 0.736746 on 1 procs for 746 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.782731385 -329.785228626 -329.785228626 Force two-norm initial, final = 0.846033 7.91861e-12 Force max component initial, final = 0.814911 6.92339e-12 Final line search alpha, max atom move = 1 6.92339e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59167 | 0.59167 | 0.59167 | 0.0 | 80.31 Neigh | 0.040124 | 0.040124 | 0.040124 | 0.0 | 5.45 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 3.11 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.18 Other | | 0.08057 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 344293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344293 -329.75088 -329.75088 162.87988 -34.48338 28.782274 494.34075 -329.75088 0 344300 -329.75183 -329.75183 -21.787604 -5.1436872 -11.848755 -48.37037 -329.75183 0 344400 -329.75229 -329.75229 3.1968114 3.6640485 4.4253639 1.501022 -329.75229 0 344500 -329.7523 -329.7523 1.6646854 1.2843706 2.2688055 1.4408801 -329.7523 0 344600 -329.7523 -329.7523 -0.10948462 -0.2178425 -0.23419952 0.12358816 -329.7523 0 344700 -329.7523 -329.7523 0.0010131402 0.00057257115 0.00047318216 0.0019936672 -329.7523 0 344800 -329.7523 -329.7523 1.1709354e-05 1.626819e-05 1.2715224e-05 6.1446494e-06 -329.7523 0 344900 -329.7523 -329.7523 1.4540899e-06 1.6588341e-06 2.82573e-06 -1.2229453e-07 -329.7523 0 345000 -329.7523 -329.7523 -8.2449971e-09 1.9952342e-08 -1.6112278e-08 -2.8575056e-08 -329.7523 0 345014 -329.7523 -329.7523 9.2782872e-09 9.9049668e-09 5.2246136e-09 1.2705281e-08 -329.7523 0 Loop time of 0.703809 on 1 procs for 721 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 = -329.750882676 -329.752298913 -329.752298913 Force two-norm initial, final = 0.636378 2.58712e-11 Force max component initial, final = 0.613749 1.57734e-11 Final line search alpha, max atom move = 1 1.57734e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58505 | 0.58505 | 0.58505 | 0.0 | 83.13 Neigh | 0.031248 | 0.031248 | 0.031248 | 0.0 | 4.44 Comm | 0.020908 | 0.020908 | 0.020908 | 0.0 | 2.97 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.12 Other | | 0.06554 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345014 -329.72929 -329.72929 115.97614 -2.8376652 19.474054 331.29204 -329.72929 0 345100 -329.72993 -329.72993 -1.257618 1.2065513 -1.3275755 -3.6518297 -329.72993 0 345200 -329.72994 -329.72994 -0.021663083 -0.07136822 -0.021721923 0.028100895 -329.72994 0 345300 -329.72994 -329.72994 0.072178359 0.059195898 0.047413373 0.10992581 -329.72994 0 345357 -329.72994 -329.72994 -2.6517701e-05 -3.2964493e-05 -0.00019750669 0.00015091808 -329.72994 0 Loop time of 0.343022 on 1 procs for 343 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.729292485 -329.729937478 -329.729937478 Force two-norm initial, final = 0.425619 5.92509e-07 Force max component initial, final = 0.411374 2.45276e-07 Final line search alpha, max atom move = 1 2.45276e-07 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27293 | 0.27293 | 0.27293 | 0.0 | 79.57 Neigh | 0.022897 | 0.022897 | 0.022897 | 0.0 | 6.68 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 4.32 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.12 Other | | 0.0319 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 345357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345357 -329.7187 -329.7187 61.857977 12.869192 9.8264461 162.87829 -329.7187 0 345400 -329.71886 -329.71886 1.4470884 -2.0289715 1.9725504 4.3976862 -329.71886 0 345500 -329.71887 -329.71887 1.0025638 1.2108205 1.1792306 0.61764035 -329.71887 0 345600 -329.71887 -329.71887 0.52073031 0.6260031 0.79418738 0.14200047 -329.71887 0 345700 -329.71887 -329.71887 0.19752706 0.24785551 0.2600167 0.084708984 -329.71887 0 345800 -329.71887 -329.71887 0.073938999 0.081330258 0.094483098 0.046003642 -329.71887 0 345900 -329.71887 -329.71887 -0.00011447507 0.0036061764 0.005958648 -0.0099082497 -329.71887 0 346000 -329.71887 -329.71887 -0.00012191202 8.2472372e-07 -0.00012902222 -0.00023753855 -329.71887 0 346100 -329.71887 -329.71887 -8.3487684e-09 -1.5622225e-07 1.6975787e-07 -3.858193e-08 -329.71887 0 346146 -329.71887 -329.71887 -9.7669415e-10 -2.6874409e-09 2.2652583e-09 -2.5078999e-09 -329.71887 0 Loop time of 0.734332 on 1 procs for 789 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 = -329.718702063 -329.71886928 -329.71886928 Force two-norm initial, final = 0.210253 1.18382e-11 Force max component initial, final = 0.202271 3.33757e-12 Final line search alpha, max atom move = 1 3.33757e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62487 | 0.62487 | 0.62487 | 0.0 | 85.09 Neigh | 0.013099 | 0.013099 | 0.013099 | 0.0 | 1.78 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.13 Other | | 0.07342 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 28 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 : 346146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346146 -329.7195 -329.7195 -3.8191203 -0.27942462 -0.34894348 -10.828993 -329.7195 0 346200 -329.71951 -329.71951 -0.32260922 -0.87700797 0.31327653 -0.40409623 -329.71951 0 346300 -329.71951 -329.71951 1.1422229 2.0270641 -0.12300229 1.522607 -329.71951 0 346400 -329.71951 -329.71951 0.049119671 0.04645672 0.11604815 -0.015145858 -329.71951 0 346500 -329.71951 -329.71951 -0.00010847374 -6.0528803e-05 -0.00021349205 -5.1400369e-05 -329.71951 0 346515 -329.71951 -329.71951 0.0041290754 0.0040192322 0.0037689186 0.0045990754 -329.71951 0 Loop time of 0.342614 on 1 procs for 369 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.719499034 -329.719514156 -329.719514156 Force two-norm initial, final = 0.0210578 9.88029e-06 Force max component initial, final = 0.0134488 5.7117e-06 Final line search alpha, max atom move = 1 5.7117e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29506 | 0.29506 | 0.29506 | 0.0 | 86.12 Neigh | 0.0039089 | 0.0039089 | 0.0039089 | 0.0 | 1.14 Comm | 0.009851 | 0.009851 | 0.009851 | 0.0 | 2.88 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.13 Other | | 0.03325 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 346515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346515 -329.73158 -329.73158 -66.341446 -11.187273 -10.011204 -177.82586 -329.73158 0 346600 -329.73179 -329.73179 -3.8119522 -5.4343581 3.5943079 -9.5958065 -329.73179 0 346700 -329.73179 -329.73179 0.57503608 -0.25662899 1.0009202 0.980817 -329.73179 0 346800 -329.73179 -329.73179 -0.028979689 0.17210858 -0.19698399 -0.062063655 -329.73179 0 346900 -329.73179 -329.73179 -0.00095406426 -0.0063508652 0.0057072216 -0.0022185491 -329.73179 0 346913 -329.73179 -329.73179 0.00023864995 0.00019222719 0.001307188 -0.0007834653 -329.73179 0 Loop time of 0.375637 on 1 procs for 398 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.731580069 -329.731789641 -329.731789641 Force two-norm initial, final = 0.229571 4.42645e-06 Force max component initial, final = 0.220845 1.62331e-06 Final line search alpha, max atom move = 1 1.62331e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30877 | 0.30877 | 0.30877 | 0.0 | 82.20 Neigh | 0.017142 | 0.017142 | 0.017142 | 0.0 | 4.56 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 3.33 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.12 Other | | 0.03671 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 346913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346913 -329.75443 -329.75443 -113.87693 6.2580065 -18.314862 -329.57392 -329.75443 0 347000 -329.75512 -329.75512 -0.72576084 -0.74030434 -0.76277148 -0.67420669 -329.75512 0 347100 -329.75513 -329.75513 0.32686511 0.4264229 0.77035087 -0.21617844 -329.75513 0 347200 -329.75513 -329.75513 0.1239307 0.29673276 0.17081289 -0.095753541 -329.75513 0 347300 -329.75513 -329.75513 0.017463621 0.016370667 0.019339113 0.016681084 -329.75513 0 347400 -329.75513 -329.75513 3.4962131e-05 0.00011344208 6.6266514e-05 -7.4822203e-05 -329.75513 0 347500 -329.75513 -329.75513 8.1388701e-07 -1.9524172e-05 2.595069e-05 -3.9848564e-06 -329.75513 0 347600 -329.75513 -329.75513 -7.1593767e-09 2.4769157e-07 9.8660416e-08 -3.6783011e-07 -329.75513 0 347699 -329.75513 -329.75513 5.7942359e-09 2.9093641e-08 -1.6300597e-08 4.5896632e-09 -329.75513 0 Loop time of 0.725464 on 1 procs for 786 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 = -329.754432872 -329.755128006 -329.755128006 Force two-norm initial, final = 0.423968 4.27857e-11 Force max component initial, final = 0.409279 3.61252e-11 Final line search alpha, max atom move = 1 3.61252e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60534 | 0.60534 | 0.60534 | 0.0 | 83.44 Neigh | 0.021 | 0.021 | 0.021 | 0.0 | 2.89 Comm | 0.021612 | 0.021612 | 0.021612 | 0.0 | 2.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.07651 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 52 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 : 347699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347699 -329.78734 -329.78734 -154.419 34.178109 -25.802186 -471.63293 -329.78734 0 347700 -329.78744 -329.78744 144.23113 222.74529 189.857 20.091103 -329.78744 0 347800 -329.78878 -329.78878 -4.2859921 -6.0475681 0.89057668 -7.700985 -329.78878 0 347900 -329.78878 -329.78878 -0.65920254 0.022769199 -1.4435033 -0.55687351 -329.78878 0 348000 -329.78878 -329.78878 -0.83655386 -1.9278272 -0.60462895 0.022794559 -329.78878 0 348100 -329.78878 -329.78878 0.037681447 0.052772761 0.05241921 0.0078523713 -329.78878 0 348200 -329.78878 -329.78878 -0.00025771023 -0.00072837551 -0.0010199101 0.00097515489 -329.78878 0 348300 -329.78878 -329.78878 1.6368101e-07 8.0177489e-06 6.9861026e-05 -7.7387732e-05 -329.78878 0 348400 -329.78878 -329.78878 -4.9712671e-07 -6.0089816e-06 1.5617405e-06 2.9558609e-06 -329.78878 0 348500 -329.78878 -329.78878 6.2679325e-08 7.5046828e-08 1.1395439e-07 -9.6324783e-10 -329.78878 0 348504 -329.78878 -329.78878 -1.463124e-09 -2.9290602e-09 -1.4142591e-08 1.2682279e-08 -329.78878 0 Loop time of 0.736732 on 1 procs for 805 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 = -329.787340855 -329.788778822 -329.788778822 Force two-norm initial, final = 0.607751 5.7903e-11 Force max component initial, final = 0.585634 1.75587e-11 Final line search alpha, max atom move = 1 1.75587e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61873 | 0.61873 | 0.61873 | 0.0 | 83.98 Neigh | 0.020576 | 0.020576 | 0.020576 | 0.0 | 2.79 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 3.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.13 Other | | 0.07373 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 348504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348504 -329.82995 -329.82995 -199.93016 46.110236 -33.692722 -612.20801 -329.82995 0 348600 -329.83241 -329.83241 3.1925961 4.2549458 2.4289359 2.8939065 -329.83241 0 348700 -329.83241 -329.83241 3.6099586 2.3450786 5.2442449 3.2405523 -329.83241 0 348800 -329.83241 -329.83241 0.31810981 0.12200425 0.36362532 0.46869985 -329.83241 0 348900 -329.83241 -329.83241 0.00090205037 0.00088362988 0.00092211602 0.00090040521 -329.83241 0 349000 -329.83241 -329.83241 -7.5000358e-08 -5.0822838e-06 4.8922324e-06 -3.4949753e-08 -329.83241 0 349061 -329.83241 -329.83241 1.2383048e-07 1.5621594e-07 1.4286633e-07 7.2409163e-08 -329.83241 0 Loop time of 0.541274 on 1 procs for 557 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 = -329.829947262 -329.832414763 -329.832414763 Force two-norm initial, final = 0.788718 2.77952e-10 Force max component initial, final = 0.760082 1.93895e-10 Final line search alpha, max atom move = 1 1.93895e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43569 | 0.43569 | 0.43569 | 0.0 | 80.49 Neigh | 0.033951 | 0.033951 | 0.033951 | 0.0 | 6.27 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 3.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.12 Other | | 0.05349 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 349061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349061 -329.8825 -329.8825 -251.02025 39.544272 -41.994378 -750.61065 -329.8825 0 349100 -329.88613 -329.88613 -3.3024802 4.2061072 -2.9430911 -11.170457 -329.88613 0 349200 -329.88629 -329.88629 -0.37281679 0.88354174 -1.6642033 -0.3377888 -329.88629 0 349300 -329.88629 -329.88629 0.35648575 -0.0075838539 0.77532899 0.30171212 -329.88629 0 349400 -329.88629 -329.88629 0.066070544 0.12518787 0.018488928 0.054534837 -329.88629 0 349500 -329.88629 -329.88629 0.11016733 0.084749057 0.10978705 0.13596589 -329.88629 0 349592 -329.88629 -329.88629 -0.00027119314 -0.0050333286 0.0060298502 -0.001810101 -329.88629 0 Loop time of 0.526925 on 1 procs for 531 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 = -329.882501672 -329.886292197 -329.886292197 Force two-norm initial, final = 0.965378 1.4308e-05 Force max component initial, final = 0.931744 7.48323e-06 Final line search alpha, max atom move = 1 7.48323e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41409 | 0.41409 | 0.41409 | 0.0 | 78.59 Neigh | 0.041311 | 0.041311 | 0.041311 | 0.0 | 7.84 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 3.34 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.13 Other | | 0.05312 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 349592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349592 -329.94536 -329.94536 -296.69147 32.199813 -48.130548 -874.14367 -329.94536 0 349600 -329.94947 -329.94947 12.725121 53.883942 3.4194715 -19.128049 -329.94947 0 349700 -329.95063 -329.95063 -2.6497194 -3.8798699 -2.0171838 -2.0521045 -329.95063 0 349800 -329.95063 -329.95063 0.5005629 0.19232222 -0.21702615 1.5263926 -329.95063 0 349900 -329.95063 -329.95063 -0.083428677 -0.0729089 -0.089025269 -0.08835186 -329.95063 0 350000 -329.95063 -329.95063 -0.0012331943 -0.00036765628 -0.00071374536 -0.0026181813 -329.95063 0 350100 -329.95063 -329.95063 -6.0015497e-07 -4.9776854e-06 1.4103054e-05 -1.0925833e-05 -329.95063 0 350183 -329.95063 -329.95063 1.2588471e-07 6.8201709e-08 4.2792552e-08 2.6665988e-07 -329.95063 0 Loop time of 0.560965 on 1 procs for 591 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 = -329.945355139 -329.950632187 -329.950632187 Force two-norm initial, final = 1.1233 4.49379e-10 Force max component initial, final = 1.08483 3.30976e-10 Final line search alpha, max atom move = 1 3.30976e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43365 | 0.43365 | 0.43365 | 0.0 | 77.30 Neigh | 0.030507 | 0.030507 | 0.030507 | 0.0 | 5.44 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.07846 | | | 13.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 68 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 : 350183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350183 -330.01779 -330.01779 -324.93086 37.419355 -49.373936 -962.83799 -330.01779 0 350200 -330.0237 -330.0237 -17.760976 -40.363184 50.180803 -63.100548 -330.0237 0 350300 -330.0244 -330.0244 -5.9541708 -2.6821788 -12.116439 -3.0638944 -330.0244 0 350400 -330.02442 -330.02442 0.33212649 1.9659579 0.76652463 -1.7361031 -330.02442 0 350500 -330.02442 -330.02442 -0.93807274 -1.8315511 -0.0075682341 -0.97509883 -330.02442 0 350600 -330.02442 -330.02442 0.013788729 0.35527248 -0.11978093 -0.19412536 -330.02442 0 350700 -330.02442 -330.02442 -0.016407569 -0.003735644 -0.056874489 0.011387427 -330.02442 0 350800 -330.02442 -330.02442 0.15261269 0.17326482 0.1500463 0.13452696 -330.02442 0 350853 -330.02442 -330.02442 -0.0024904485 -0.032575922 0.011682395 0.013422182 -330.02442 0 Loop time of 0.644654 on 1 procs for 670 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 = -330.017785741 -330.024423332 -330.024423332 Force two-norm initial, final = 1.23772 5.91651e-05 Force max component initial, final = 1.19458 4.03969e-05 Final line search alpha, max atom move = 1 4.03969e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 78.59 Neigh | 0.052775 | 0.052775 | 0.052775 | 0.0 | 8.19 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 3.35 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.12 Other | | 0.06275 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 350853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350853 -330.097 -330.097 -335.14252 44.525963 -47.319418 -1002.6341 -330.097 0 350900 -330.10432 -330.10432 -31.97293 -42.109664 29.887644 -83.69677 -330.10432 0 351000 -330.10458 -330.10458 1.2409431 -4.5164534 2.6581029 5.5811799 -330.10458 0 351100 -330.10459 -330.10459 -0.70825398 -1.6667471 -0.49296633 0.034951438 -330.10459 0 351200 -330.10459 -330.10459 0.17191455 0.37898098 0.36281859 -0.22605592 -330.10459 0 351300 -330.10459 -330.10459 0.43093243 0.40030843 0.52404735 0.36844152 -330.10459 0 351400 -330.10459 -330.10459 0.027513631 0.029435381 0.01583862 0.03726689 -330.10459 0 351500 -330.10459 -330.10459 0.11032821 0.20305085 0.029629874 0.098303899 -330.10459 0 351600 -330.10459 -330.10459 0.00016179257 0.057773571 0.020894652 -0.078182845 -330.10459 0 351700 -330.10459 -330.10459 0.00029540642 7.3174958e-05 -0.00043630649 0.0012493508 -330.10459 0 351800 -330.10459 -330.10459 1.5252501e-05 1.8659688e-05 1.0893843e-05 1.6203973e-05 -330.10459 0 351889 -330.10459 -330.10459 -3.8591734e-09 -8.4979523e-09 -1.2711869e-10 -2.9524493e-09 -330.10459 0 Loop time of 0.952728 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.097000968 -330.104586993 -330.104586993 Force two-norm initial, final = 1.29058 1.54274e-11 Force max component initial, final = 1.24358 1.05346e-11 Final line search alpha, max atom move = 1 1.05346e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 81.45 Neigh | 0.047319 | 0.047319 | 0.047319 | 0.0 | 4.97 Comm | 0.030569 | 0.030569 | 0.030569 | 0.0 | 3.21 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.13 Other | | 0.09743 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351889 -330.17819 -330.17819 -334.32462 33.741455 -45.388441 -991.32687 -330.17819 0 351900 -330.18484 -330.18484 -171.53227 -469.6173 97.410044 -142.38957 -330.18484 0 352000 -330.18609 -330.18609 7.9446143 4.4805646 -17.063861 36.417139 -330.18609 0 352100 -330.18613 -330.18613 -1.4269559 -0.50373984 -2.6915619 -1.0855661 -330.18613 0 352200 -330.18613 -330.18613 -0.63958648 -0.74816208 -0.3873534 -0.78324396 -330.18613 0 352300 -330.18613 -330.18613 0.1682187 -0.34320407 0.79786771 0.049992467 -330.18613 0 352400 -330.18613 -330.18613 0.075579577 0.078663143 0.014705423 0.13337016 -330.18613 0 352500 -330.18613 -330.18613 0.015412173 0.020681321 0.0086643538 0.016890843 -330.18613 0 352600 -330.18613 -330.18613 0.0015803503 0.0023007908 0.00087634236 0.0015639178 -330.18613 0 352700 -330.18613 -330.18613 -1.417991e-07 5.6930714e-07 1.6214414e-07 -1.1568486e-06 -330.18613 0 352741 -330.18613 -330.18613 -5.0911798e-11 -1.5950319e-09 6.3062319e-10 8.1167328e-10 -330.18613 0 Loop time of 0.821567 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178191358 -330.186134699 -330.186134699 Force two-norm initial, final = 1.27781 8.7287e-12 Force max component initial, final = 1.22919 1.97667e-12 Final line search alpha, max atom move = 1 1.97667e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65028 | 0.65028 | 0.65028 | 0.0 | 79.15 Neigh | 0.061129 | 0.061129 | 0.061129 | 0.0 | 7.44 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.38 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.12 Other | | 0.08121 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352741 -330.25519 -330.25519 -323.33903 -0.79602892 -43.002091 -926.21896 -330.25519 0 352800 -330.26257 -330.26257 4.792809 54.588973 36.758579 -76.969125 -330.26257 0 352900 -330.26271 -330.26271 -1.5254007 -4.6103717 4.9901457 -4.955976 -330.26271 0 353000 -330.26272 -330.26272 0.3896278 0.14936046 0.83255982 0.18696311 -330.26272 0 353100 -330.26272 -330.26272 0.19394377 0.17101941 0.19387646 0.21693545 -330.26272 0 353157 -330.26272 -330.26272 -0.017410909 -0.021188754 -0.0079397647 -0.023104208 -330.26272 0 Loop time of 0.404305 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255191141 -330.262717108 -330.262717108 Force two-norm initial, final = 1.19548 5.14717e-05 Force max component initial, final = 1.14813 2.86465e-05 Final line search alpha, max atom move = 1 2.86465e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30866 | 0.30866 | 0.30866 | 0.0 | 76.34 Neigh | 0.041633 | 0.041633 | 0.041633 | 0.0 | 10.30 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 3.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.12 Other | | 0.03905 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353157 -330.32096 -330.32096 -291.20566 -48.316344 -35.272776 -790.02785 -330.32096 0 353200 -330.32681 -330.32681 48.521401 51.011101 22.194428 72.358675 -330.32681 0 353300 -330.32701 -330.32701 -0.25093906 0.91984548 -1.4265498 -0.24611281 -330.32701 0 353400 -330.32701 -330.32701 0.13038397 -0.26288349 0.41674699 0.23728841 -330.32701 0 353500 -330.32701 -330.32701 1.1828228 1.6088058 1.5642744 0.37538838 -330.32701 0 353600 -330.32701 -330.32701 -0.0015585547 0.0077517201 0.00024849624 -0.012675881 -330.32701 0 353700 -330.32701 -330.32701 -0.003004866 -0.0046240861 -0.00027367376 -0.0041168382 -330.32701 0 353800 -330.32701 -330.32701 -1.2629148e-06 -4.5828897e-05 2.3746975e-05 1.8293177e-05 -330.32701 0 353900 -330.32701 -330.32701 1.3799782e-07 1.8615498e-07 1.2714948e-07 1.00689e-07 -330.32701 0 353953 -330.32701 -330.32701 -1.2479728e-08 3.2739326e-08 -3.835713e-08 -3.182138e-08 -330.32701 0 Loop time of 0.743496 on 1 procs for 796 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 = -330.320958407 -330.327014755 -330.327014755 Force two-norm initial, final = 1.02303 7.6835e-11 Force max component initial, final = 0.979041 4.75213e-11 Final line search alpha, max atom move = 1 4.75213e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61427 | 0.61427 | 0.61427 | 0.0 | 82.62 Neigh | 0.039007 | 0.039007 | 0.039007 | 0.0 | 5.25 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 3.01 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.11 Other | | 0.0669 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 353953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353953 -330.3681 -330.3681 -215.82711 -84.455634 -14.241059 -548.78462 -330.3681 0 354000 -330.37132 -330.37132 79.99286 105.30552 89.036302 45.636761 -330.37132 0 354100 -330.37149 -330.37149 -0.58313492 0.61248395 -0.94271218 -1.4191765 -330.37149 0 354200 -330.3715 -330.3715 0.34662368 0.048605511 0.43487103 0.5563945 -330.3715 0 354300 -330.3715 -330.3715 0.29612748 0.4966916 -0.054738089 0.44642892 -330.3715 0 354400 -330.3715 -330.3715 -0.058512906 -0.037906174 -0.11370804 -0.023924509 -330.3715 0 354500 -330.3715 -330.3715 -0.13958896 -0.10401175 -0.23122935 -0.08352578 -330.3715 0 354600 -330.3715 -330.3715 -0.0035965318 -0.0071039536 -0.00030239074 -0.003383251 -330.3715 0 354698 -330.3715 -330.3715 -0.0029644567 -0.028587819 0.012799391 0.0068950582 -330.3715 0 Loop time of 0.693788 on 1 procs for 745 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36810081 -330.3714985 -330.3714985 Force two-norm initial, final = 0.71822 3.98297e-05 Force max component initial, final = 0.679904 3.54072e-05 Final line search alpha, max atom move = 1 3.54072e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58077 | 0.58077 | 0.58077 | 0.0 | 83.71 Neigh | 0.034604 | 0.034604 | 0.034604 | 0.0 | 4.99 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.48 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.06042 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 354698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354698 -330.39051 -330.39051 -81.982884 -85.360529 27.02043 -187.60855 -330.39051 0 354700 -330.39054 -330.39054 -20.250856 -31.040419 -46.159597 16.447448 -330.39054 0 354800 -330.39112 -330.39112 0.49973392 1.911512 -3.2861894 2.8738792 -330.39112 0 354900 -330.39112 -330.39112 -0.14705124 -3.7799623 1.1512147 2.187594 -330.39112 0 355000 -330.39112 -330.39112 -0.0003764896 -0.0022675499 0.0028257248 -0.0016876437 -330.39112 0 355100 -330.39112 -330.39112 0.00026217357 0.00024604085 0.00026082757 0.0002796523 -330.39112 0 355182 -330.39112 -330.39112 4.6204137e-08 4.8377693e-08 3.7683891e-08 5.2550827e-08 -330.39112 0 Loop time of 0.358383 on 1 procs for 484 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 = -330.390511461 -330.391124614 -330.391124614 Force two-norm initial, final = 0.271368 1.20821e-10 Force max component initial, final = 0.232384 6.50955e-11 Final line search alpha, max atom move = 1 6.50955e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30008 | 0.30008 | 0.30008 | 0.0 | 83.73 Neigh | 0.011854 | 0.011854 | 0.011854 | 0.0 | 3.31 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 3.12 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03474 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 355182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355182 -330.38455 -330.38455 106.05422 -61.833748 95.565227 284.43118 -330.38455 0 355200 -330.38525 -330.38525 -20.585059 -28.008688 -11.899966 -21.846523 -330.38525 0 355300 -330.38532 -330.38532 -0.63445201 -3.6047458 -0.004943452 1.7063332 -330.38532 0 355400 -330.38532 -330.38532 -0.75367164 -0.77039628 -0.5726052 -0.91801345 -330.38532 0 355500 -330.38532 -330.38532 -0.24159962 -0.29805939 -0.41608094 -0.010658523 -330.38532 0 355600 -330.38532 -330.38532 0.48453697 0.78732794 0.11394878 0.5523342 -330.38532 0 355700 -330.38532 -330.38532 0.0020389852 0.031768635 -0.0061844003 -0.019467279 -330.38532 0 355800 -330.38532 -330.38532 0.00036525147 0.00070300948 -0.0019387738 0.0023315187 -330.38532 0 355900 -330.38532 -330.38532 4.9583674e-05 4.9284192e-05 4.9210892e-05 5.0255937e-05 -330.38532 0 356000 -330.38532 -330.38532 2.4856317e-10 1.1829906e-08 3.5157838e-08 -4.6242054e-08 -330.38532 0 356020 -330.38532 -330.38532 -5.5945494e-09 -5.8933128e-09 -5.1502254e-09 -5.7401099e-09 -330.38532 0 Loop time of 1.22617 on 1 procs for 838 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 = -330.384546241 -330.385321576 -330.385321576 Force two-norm initial, final = 0.394791 1.33057e-11 Force max component initial, final = 0.352286 7.30107e-12 Final line search alpha, max atom move = 1 7.30107e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 86.82 Neigh | 0.024149 | 0.024149 | 0.024149 | 0.0 | 1.97 Comm | 0.048194 | 0.048194 | 0.048194 | 0.0 | 3.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.0883 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 51 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 : 356020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356020 -330.35416 -330.35416 219.93522 -78.088858 144.06562 593.82891 -330.35416 0 356100 -330.35689 -330.35689 -0.78149925 1.7666674 -2.9746042 -1.1365609 -330.35689 0 356200 -330.35691 -330.35691 0.82624063 2.0147733 2.0720747 -1.6081261 -330.35691 0 356300 -330.35691 -330.35691 -0.083850882 -0.11253804 0.0078046552 -0.14681926 -330.35691 0 356400 -330.35691 -330.35691 0.0036445663 -0.011654962 -0.0048376148 0.027426276 -330.35691 0 356500 -330.35691 -330.35691 -0.00013086671 -0.014243417 0.028594234 -0.014743417 -330.35691 0 356600 -330.35691 -330.35691 -0.0036064724 -0.0033012775 -0.0016931924 -0.0058249473 -330.35691 0 356700 -330.35691 -330.35691 -7.0113198e-05 -0.0002429987 -0.00017207474 0.00020473385 -330.35691 0 356800 -330.35691 -330.35691 -1.2494251e-06 2.1381198e-06 4.6393766e-06 -1.0525772e-05 -330.35691 0 356900 -330.35691 -330.35691 1.6617458e-06 4.649087e-06 -1.7910507e-06 2.127201e-06 -330.35691 0 357000 -330.35691 -330.35691 1.49256e-08 2.0891424e-08 9.2315722e-09 1.4653804e-08 -330.35691 0 Loop time of 1.1575 on 1 procs for 980 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354157175 -330.356908356 -330.356908356 Force two-norm initial, final = 0.792946 8.01772e-11 Force max component initial, final = 0.735553 2.5888e-11 Final line search alpha, max atom move = 1 2.5888e-11 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.969 | 0.969 | 0.969 | 0.0 | 83.71 Neigh | 0.041958 | 0.041958 | 0.041958 | 0.0 | 3.62 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 2.55 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.08 Other | | 0.1159 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 357000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357000 -330.30826 -330.30826 266.42961 -107.1079 163.63318 742.76354 -330.30826 0 357100 -330.31234 -330.31234 2.7094779 2.4895036 2.9288499 2.7100804 -330.31234 0 357200 -330.31234 -330.31234 -0.16303978 -0.62025429 0.13011742 0.0010175301 -330.31234 0 357300 -330.31234 -330.31234 -0.1747006 0.12837404 -0.047781825 -0.60469402 -330.31234 0 357400 -330.31234 -330.31234 0.21484909 0.34219112 0.13376315 0.168593 -330.31234 0 357500 -330.31234 -330.31234 0.01027619 0.014758649 0.011775921 0.0042940019 -330.31234 0 357513 -330.31234 -330.31234 0.00082479036 0.00047708961 0.0010140925 0.00098318899 -330.31234 0 Loop time of 0.656011 on 1 procs for 513 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308264799 -330.312343096 -330.312343096 Force two-norm initial, final = 0.988927 2.12841e-06 Force max component initial, final = 0.920173 1.2564e-06 Final line search alpha, max atom move = 1 1.2564e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49937 | 0.49937 | 0.49937 | 0.0 | 76.12 Neigh | 0.065716 | 0.065716 | 0.065716 | 0.0 | 10.02 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 4.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.06246 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 357513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357513 -330.26565 -330.26565 205.2353 50.261071 4.1733492 561.27147 -330.26565 0 357600 -330.26798 -330.26798 13.373247 -22.535312 18.319629 44.335424 -330.26798 0 357700 -330.26798 -330.26798 -0.066390868 -0.14744228 0.34615769 -0.39788802 -330.26798 0 357800 -330.26798 -330.26798 -0.023832441 -0.027448163 -0.017791569 -0.026257592 -330.26798 0 357900 -330.26798 -330.26798 3.5350532e-05 -0.0016650483 0.0017523951 1.8704751e-05 -330.26798 0 358000 -330.26798 -330.26798 2.2387174e-06 1.6645023e-06 2.179438e-06 2.8722119e-06 -330.26798 0 358074 -330.26798 -330.26798 6.4835514e-08 1.2946994e-07 7.822077e-08 -1.3184165e-08 -330.26798 0 Loop time of 0.428466 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 = -330.265654043 -330.267979875 -330.267979875 Force two-norm initial, final = 0.727621 2.05239e-10 Force max component initial, final = 0.695456 1.60452e-10 Final line search alpha, max atom move = 1 1.60452e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35227 | 0.35227 | 0.35227 | 0.0 | 82.22 Neigh | 0.02102 | 0.02102 | 0.02102 | 0.0 | 4.91 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.21 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.04081 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 358074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358074 -330.20462 -330.20462 293.3425 -115.58624 140.6004 855.01333 -330.20462 0 358100 -330.20937 -330.20937 -23.29354 -29.069333 -27.42409 -13.387197 -330.20937 0 358200 -330.20968 -330.20968 -2.089906 -1.8045234 5.1350088 -9.6002033 -330.20968 0 358300 -330.20968 -330.20968 0.31631907 0.38861915 0.25013036 0.3102077 -330.20968 0 358385 -330.20968 -330.20968 -0.045151438 -0.023748515 -0.059154073 -0.052551725 -330.20968 0 Loop time of 0.346327 on 1 procs for 311 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 = -330.204619232 -330.20967744 -330.20967744 Force two-norm initial, final = 1.12552 0.000108379 Force max component initial, final = 1.05957 7.33157e-05 Final line search alpha, max atom move = 1 7.33157e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25724 | 0.25724 | 0.25724 | 0.0 | 74.28 Neigh | 0.041461 | 0.041461 | 0.041461 | 0.0 | 11.97 Comm | 0.0094748 | 0.0094748 | 0.0094748 | 0.0 | 2.74 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.10 Other | | 0.03773 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 358385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358385 -330.14568 -330.14568 282.77878 -113.2833 134.50161 827.11802 -330.14568 0 358400 -330.14981 -330.14981 62.225334 142.83626 -50.97555 94.815292 -330.14981 0 358500 -330.15028 -330.15028 -2.7776065 -1.670375 0.0015171675 -6.6639618 -330.15028 0 358600 -330.15029 -330.15029 0.14186009 0.058854187 -0.21923315 0.58595923 -330.15029 0 358700 -330.15029 -330.15029 0.41886633 0.45979776 0.4444846 0.35231664 -330.15029 0 358800 -330.15029 -330.15029 -0.07662332 -0.095444168 0.12296311 -0.2573889 -330.15029 0 358900 -330.15029 -330.15029 -0.053720821 -0.072449756 -0.052568539 -0.036144168 -330.15029 0 359000 -330.15029 -330.15029 -0.00073167149 -0.00021223584 -0.0010565609 -0.00092621771 -330.15029 0 359100 -330.15029 -330.15029 0.00014752978 0.0002125357 9.3355339e-05 0.0001366983 -330.15029 0 359178 -330.15029 -330.15029 2.8717892e-09 7.1142953e-09 3.8361144e-10 1.1174607e-09 -330.15029 0 Loop time of 1.04818 on 1 procs for 793 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.145680731 -330.150285621 -330.150285621 Force two-norm initial, final = 1.08808 4.09974e-11 Force max component initial, final = 1.02521 1.30525e-11 Final line search alpha, max atom move = 1 1.30525e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85796 | 0.85796 | 0.85796 | 0.0 | 81.85 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 2.70 Comm | 0.036864 | 0.036864 | 0.036864 | 0.0 | 3.52 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.08 Other | | 0.124 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 359178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359178 -330.09063 -330.09063 262.89032 -91.721063 123.39208 756.99995 -330.09063 0 359200 -330.09416 -330.09416 -45.051548 -4.4129067 32.344682 -163.08642 -330.09416 0 359300 -330.0944 -330.0944 -3.4234435 -9.9733366 1.2571791 -1.554173 -330.0944 0 359400 -330.09441 -330.09441 -0.12829091 -0.59027566 -0.1547817 0.36018463 -330.09441 0 359500 -330.09441 -330.09441 0.14331829 0.20065681 0.062087252 0.1672108 -330.09441 0 359600 -330.09441 -330.09441 -0.020841039 -0.1421654 0.018400067 0.061242211 -330.09441 0 359700 -330.09441 -330.09441 0.070292165 0.054350665 0.0615579 0.094967931 -330.09441 0 359800 -330.09441 -330.09441 -0.00085135233 0.012439689 0.0087787024 -0.023772448 -330.09441 0 359900 -330.09441 -330.09441 -0.001325459 0.00025911236 0.0020573695 -0.0062928588 -330.09441 0 360000 -330.09441 -330.09441 -5.7137415e-08 -8.5316411e-08 -1.0085094e-07 1.4755109e-08 -330.09441 0 360037 -330.09441 -330.09441 -4.5718327e-08 -1.7522994e-08 4.2722043e-08 -1.6235403e-07 -330.09441 0 Loop time of 0.921362 on 1 procs for 859 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090631239 -330.094407673 -330.094407673 Force two-norm initial, final = 0.993451 2.10371e-10 Force max component initial, final = 0.938489 2.01252e-10 Final line search alpha, max atom move = 1 2.01252e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7255 | 0.7255 | 0.7255 | 0.0 | 78.74 Neigh | 0.036319 | 0.036319 | 0.036319 | 0.0 | 3.94 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 7.07 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.11 Other | | 0.09326 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 360037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360037 -330.04265 -330.04265 232.74612 -63.421828 107.19314 654.46704 -330.04265 0 360100 -330.04537 -330.04537 3.6475762 3.4080142 3.661058 3.8736562 -330.04537 0 360200 -330.04543 -330.04543 -0.73930688 -0.98621045 0.10837281 -1.340083 -330.04543 0 360300 -330.04543 -330.04543 0.20797779 -0.014768009 0.65237264 -0.013671275 -330.04543 0 360400 -330.04543 -330.04543 -0.131198 -0.13755822 -0.1193119 -0.13672389 -330.04543 0 360465 -330.04543 -330.04543 0.0024198249 0.01305628 0.00025513258 -0.0060519382 -330.04543 0 Loop time of 0.400594 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042653062 -330.045433813 -330.045433813 Force two-norm initial, final = 0.856412 2.20142e-05 Force max component initial, final = 0.811532 1.61946e-05 Final line search alpha, max atom move = 1 1.61946e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3209 | 0.3209 | 0.3209 | 0.0 | 80.11 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 6.69 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 3.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.13 Other | | 0.03909 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 360465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360465 -330.00366 -330.00366 190.94848 -40.367534 85.200047 528.01292 -330.00366 0 360500 -330.00539 -330.00539 6.1671832 -2.4812174 -2.2572437 23.240011 -330.00539 0 360600 -330.00545 -330.00545 1.3336107 0.2521339 2.0029142 1.7457839 -330.00545 0 360700 -330.00545 -330.00545 0.91237798 1.8723664 0.71329142 0.1514761 -330.00545 0 360800 -330.00545 -330.00545 0.62360967 0.86263785 0.023205891 0.98498525 -330.00545 0 360900 -330.00545 -330.00545 0.11090399 -0.098916639 0.080559698 0.3510689 -330.00545 0 361000 -330.00545 -330.00545 0.019466024 -0.010113598 0.015543886 0.052967784 -330.00545 0 361100 -330.00545 -330.00545 0.0075225455 0.0036987036 0.0073610114 0.011507921 -330.00545 0 361200 -330.00545 -330.00545 -0.00095544862 0.00074818855 0.00087023612 -0.0044847705 -330.00545 0 361300 -330.00545 -330.00545 1.1558933e-07 1.7069542e-07 3.4967732e-07 -1.7360474e-07 -330.00545 0 361374 -330.00545 -330.00545 -1.3124006e-08 -1.4373656e-09 -4.7276812e-08 9.3421604e-09 -330.00545 0 Loop time of 0.837667 on 1 procs for 909 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 = -330.003657462 -330.00544806 -330.00544806 Force two-norm initial, final = 0.689098 7.10255e-11 Force max component initial, final = 0.654849 5.86415e-11 Final line search alpha, max atom move = 1 5.86415e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69868 | 0.69868 | 0.69868 | 0.0 | 83.41 Neigh | 0.03197 | 0.03197 | 0.03197 | 0.0 | 3.82 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 3.04 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.12 Other | | 0.08033 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 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 : 361374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361374 -329.97466 -329.97466 143.69056 -17.609948 60.202143 388.47948 -329.97466 0 361400 -329.97556 -329.97556 29.113124 21.40576 31.396863 34.53675 -329.97556 0 361500 -329.97561 -329.97561 2.526865 5.4121158 1.6201926 0.54828659 -329.97561 0 361600 -329.97561 -329.97561 0.84494464 0.96097731 0.23792549 1.3359311 -329.97561 0 361700 -329.97562 -329.97562 0.49793623 0.79855786 0.17065831 0.52459253 -329.97562 0 361800 -329.97562 -329.97562 -0.0078546608 0.26569713 -0.25346732 -0.035793792 -329.97562 0 361900 -329.97562 -329.97562 -0.48153819 -0.62507875 -0.72303021 -0.096505604 -329.97562 0 362000 -329.97562 -329.97562 0.061258302 0.13423001 0.099918343 -0.050373451 -329.97562 0 362100 -329.97562 -329.97562 -0.029257886 -0.032764407 -0.0018228062 -0.053186444 -329.97562 0 362200 -329.97562 -329.97562 0.038195673 0.0049513092 0.052846475 0.056789235 -329.97562 0 362300 -329.97562 -329.97562 0.0027921279 -0.012192287 -0.00099348778 0.021562159 -329.97562 0 362325 -329.97562 -329.97562 0.056891931 0.074755086 0.04469401 0.051226697 -329.97562 0 Loop time of 1.19978 on 1 procs for 951 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974655497 -329.975615847 -329.975615847 Force two-norm initial, final = 0.505197 0.000129767 Force max component initial, final = 0.481872 9.27414e-05 Final line search alpha, max atom move = 1 9.27414e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 86.20 Neigh | 0.062553 | 0.062553 | 0.062553 | 0.0 | 5.21 Comm | 0.02256 | 0.02256 | 0.02256 | 0.0 | 1.88 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.08 Other | | 0.07925 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 362325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362325 -329.9565 -329.9565 93.572894 3.4809624 35.601469 241.63625 -329.9565 0 362400 -329.95686 -329.95686 4.6484866 10.247642 -1.4355242 5.1333418 -329.95686 0 362500 -329.95686 -329.95686 0.36442618 -0.52011751 1.1158989 0.49749713 -329.95686 0 362600 -329.95686 -329.95686 1.0175982 0.084344525 1.4979107 1.4705392 -329.95686 0 362700 -329.95686 -329.95686 -0.15828643 0.13856482 -0.38964974 -0.22377437 -329.95686 0 362800 -329.95686 -329.95686 0.00065610146 5.6396782e-05 0.00034137748 0.0015705301 -329.95686 0 362900 -329.95686 -329.95686 4.8162703e-05 5.6023716e-05 4.0024097e-05 4.8440296e-05 -329.95686 0 362955 -329.95686 -329.95686 -2.3036382e-07 -2.094292e-07 -1.6141398e-07 -3.2024828e-07 -329.95686 0 Loop time of 0.521282 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 = -329.956495652 -329.956863702 -329.956863702 Force two-norm initial, final = 0.31322 7.21904e-10 Force max component initial, final = 0.299762 3.97278e-10 Final line search alpha, max atom move = 1 3.97278e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 83.32 Neigh | 0.017587 | 0.017587 | 0.017587 | 0.0 | 3.37 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 3.12 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.12 Other | | 0.05234 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 42 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 : 362955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362955 -329.94987 -329.94987 34.481509 5.095674 11.816212 86.532641 -329.94987 0 363000 -329.94992 -329.94992 0.41655318 0.97138263 0.087085401 0.19119149 -329.94992 0 363100 -329.94992 -329.94992 0.12378894 0.35718752 -0.80420473 0.81838401 -329.94992 0 363200 -329.94992 -329.94992 -0.073711499 0.00036291037 -0.0050498904 -0.21644752 -329.94992 0 363300 -329.94992 -329.94992 -0.0077978668 -0.011765611 -0.0063520436 -0.0052759456 -329.94992 0 363386 -329.94992 -329.94992 6.3301091e-05 6.9374286e-05 6.9048418e-05 5.1480568e-05 -329.94992 0 Loop time of 0.370807 on 1 procs for 431 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 = -329.949871485 -329.949923362 -329.949923362 Force two-norm initial, final = 0.112236 1.37377e-07 Force max component initial, final = 0.107357 8.6072e-08 Final line search alpha, max atom move = 1 8.6072e-08 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 85.00 Neigh | 0.0086601 | 0.0086601 | 0.0086601 | 0.0 | 2.34 Comm | 0.01105 | 0.01105 | 0.01105 | 0.0 | 2.98 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03539 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 24 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 : 363386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363386 -329.95495 -329.95495 -29.661559 -6.0520304 -11.518118 -71.41453 -329.95495 0 363400 -329.955 -329.955 0.54460414 2.6754647 -0.14061486 -0.90103743 -329.955 0 363500 -329.95501 -329.95501 -0.025640517 0.048847235 -0.056563238 -0.069205547 -329.95501 0 363600 -329.95501 -329.95501 0.048222878 0.057934993 -0.03160374 0.11833738 -329.95501 0 363700 -329.95501 -329.95501 -0.00034265161 7.2618403e-07 -0.00037096569 -0.00065771533 -329.95501 0 363800 -329.95501 -329.95501 4.4769674e-07 4.1018926e-07 4.8980403e-07 4.4309692e-07 -329.95501 0 363807 -329.95501 -329.95501 -1.0726752e-11 -5.2841242e-08 5.7994493e-08 -5.185431e-09 -329.95501 0 Loop time of 0.623493 on 1 procs for 421 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.954950495 -329.955009826 -329.955009826 Force two-norm initial, final = 0.0960539 2.62392e-10 Force max component initial, final = 0.0886033 7.19511e-11 Final line search alpha, max atom move = 0.5 3.59756e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53602 | 0.53602 | 0.53602 | 0.0 | 85.97 Neigh | 0.0072732 | 0.0072732 | 0.0072732 | 0.0 | 1.17 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 1.70 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.06909 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 363807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363807 -329.97136 -329.97136 -86.87512 -3.1055397 -34.972378 -222.54744 -329.97136 0 363900 -329.97175 -329.97175 1.1333275 -1.2378529 3.548723 1.0891124 -329.97175 0 364000 -329.97175 -329.97175 0.49418547 0.45844128 0.564682 0.45943313 -329.97175 0 364100 -329.97175 -329.97175 0.37914854 0.67523359 0.12857421 0.33363783 -329.97175 0 364200 -329.97175 -329.97175 -0.15979011 -0.2143064 -0.047252948 -0.21781099 -329.97175 0 364300 -329.97175 -329.97175 -0.0087590705 -0.010087045 -0.0080311414 -0.0081590253 -329.97175 0 364400 -329.97175 -329.97175 -0.0021220674 -0.0034842647 -0.00080782281 -0.0020741147 -329.97175 0 364439 -329.97175 -329.97175 0.00021120566 8.0150574e-05 0.00061770945 -6.4243027e-05 -329.97175 0 Loop time of 0.473666 on 1 procs for 632 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 = -329.971363963 -329.971748224 -329.971748224 Force two-norm initial, final = 0.291312 7.79845e-07 Force max component initial, final = 0.276105 7.66305e-07 Final line search alpha, max atom move = 1 7.66305e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40126 | 0.40126 | 0.40126 | 0.0 | 84.71 Neigh | 0.01158 | 0.01158 | 0.01158 | 0.0 | 2.44 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 3.05 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.12 Other | | 0.04568 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 364439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364439 -329.99841 -329.99841 -136.42185 14.745363 -58.922985 -365.08792 -329.99841 0 364500 -329.99938 -329.99938 28.935726 30.983156 29.069065 26.754956 -329.99938 0 364600 -329.99939 -329.99939 0.34954244 0.52411144 0.27488048 0.24963539 -329.99939 0 364700 -329.99939 -329.99939 0.21138784 0.57867738 -0.04969652 0.10518265 -329.99939 0 364800 -329.99939 -329.99939 0.0059045276 -1.5511072 0.57682154 0.99199921 -329.99939 0 364900 -329.99939 -329.99939 0.064272353 0.036720142 0.088500918 0.067595999 -329.99939 0 364964 -329.99939 -329.99939 0.016495036 0.022985133 0.010851292 0.015648683 -329.99939 0 Loop time of 0.560806 on 1 procs for 525 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.998407721 -329.999390648 -329.999390648 Force two-norm initial, final = 0.476832 3.94649e-05 Force max component initial, final = 0.452914 2.851e-05 Final line search alpha, max atom move = 1 2.851e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48267 | 0.48267 | 0.48267 | 0.0 | 86.07 Neigh | 0.020616 | 0.020616 | 0.020616 | 0.0 | 3.68 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 2.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04277 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 364964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364964 -330.03538 -330.03538 -184.38123 30.510513 -82.396881 -501.25732 -330.03538 0 365000 -330.03713 -330.03713 -3.3935023 -2.9324825 3.7447768 -10.992801 -330.03713 0 365100 -330.03721 -330.03721 -1.8259058 -5.9807708 -2.0865336 2.5895871 -330.03721 0 365200 -330.03721 -330.03721 -0.9977812 -0.83877113 -1.4942716 -0.66030089 -330.03721 0 365300 -330.03721 -330.03721 0.023752725 -0.077589426 0.25512331 -0.10627571 -330.03721 0 365400 -330.03721 -330.03721 -3.2590238e-05 -0.0015278683 0.0013001613 0.00012993624 -330.03721 0 365500 -330.03721 -330.03721 -3.0978525e-08 9.6809595e-07 8.0319365e-08 -1.1413509e-06 -330.03721 0 365600 -330.03721 -330.03721 1.4111463e-08 9.7510375e-09 1.1953574e-08 2.0629777e-08 -330.03721 0 365633 -330.03721 -330.03721 -1.3412589e-10 -1.1839057e-09 -1.1214749e-09 1.9030029e-09 -330.03721 0 Loop time of 0.542189 on 1 procs for 669 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 = -330.035378989 -330.037207416 -330.037207416 Force two-norm initial, final = 0.654402 5.66457e-12 Force max component initial, final = 0.621767 2.36066e-12 Final line search alpha, max atom move = 1 2.36066e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44563 | 0.44563 | 0.44563 | 0.0 | 82.19 Neigh | 0.027638 | 0.027638 | 0.027638 | 0.0 | 5.10 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 3.15 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05106 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 365633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365633 -330.0815 -330.0815 -226.82939 46.194613 -101.91362 -624.76917 -330.0815 0 365700 -330.08431 -330.08431 9.2245676 7.7208506 7.8251946 12.127658 -330.08431 0 365800 -330.08434 -330.08434 4.4933153 5.5250419 4.844127 3.110777 -330.08434 0 365900 -330.08434 -330.08434 0.43208364 0.26158725 0.22397882 0.81068486 -330.08434 0 366000 -330.08434 -330.08434 -0.042886112 -0.017991911 -0.035415077 -0.075251349 -330.08434 0 366100 -330.08434 -330.08434 -0.0067987194 -0.030921075 -0.0367163 0.047241217 -330.08434 0 366167 -330.08434 -330.08434 -0.0002472064 1.4031615e-05 -0.00033359202 -0.0004220588 -330.08434 0 Loop time of 0.438963 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 = -330.081497526 -330.084338899 -330.084338899 Force two-norm initial, final = 0.815146 1.67485e-06 Force max component initial, final = 0.774848 5.23495e-07 Final line search alpha, max atom move = 1 5.23495e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35585 | 0.35585 | 0.35585 | 0.0 | 81.07 Neigh | 0.027589 | 0.027589 | 0.027589 | 0.0 | 6.29 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 3.19 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.04089 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 366167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366167 -330.13517 -330.13517 -256.07694 68.866574 -115.14837 -721.94904 -330.13517 0 366200 -330.13884 -330.13884 -75.546362 -70.591476 -72.791685 -83.255925 -330.13884 0 366300 -330.13902 -330.13902 -0.45995491 -0.80195817 -0.79648551 0.21857894 -330.13902 0 366400 -330.13902 -330.13902 1.3556415 0.94430899 1.9860289 1.1365865 -330.13902 0 366500 -330.13902 -330.13902 0.053762055 0.047144255 0.01105685 0.10308506 -330.13902 0 366600 -330.13902 -330.13902 -1.7294689e-06 -1.172826e-06 -2.3623047e-06 -1.653276e-06 -330.13902 0 366700 -330.13902 -330.13902 2.1651871e-08 5.2617921e-08 -5.3474707e-09 1.7685162e-08 -330.13902 0 366792 -330.13902 -330.13902 4.2806531e-09 7.615196e-09 1.4925773e-09 3.734186e-09 -330.13902 0 Loop time of 0.588581 on 1 procs for 625 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 = -330.135173931 -330.139019286 -330.139019286 Force two-norm initial, final = 0.942349 1.08012e-11 Force max component initial, final = 0.895196 9.4389e-12 Final line search alpha, max atom move = 1 9.4389e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47884 | 0.47884 | 0.47884 | 0.0 | 81.35 Neigh | 0.027601 | 0.027601 | 0.027601 | 0.0 | 4.69 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.06501 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 366792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366792 -330.19347 -330.19347 -271.08525 88.878696 -123.35813 -778.77632 -330.19347 0 366800 -330.19702 -330.19702 -12.955382 -34.03621 -85.107385 80.277451 -330.19702 0 366900 -330.19807 -330.19807 -3.06037 -3.9954298 -9.8382746 4.6525943 -330.19807 0 367000 -330.19808 -330.19808 1.1725923 3.0914074 0.62038499 -0.19401538 -330.19808 0 367100 -330.19808 -330.19808 -0.13937296 -0.16055021 -0.11804019 -0.13952847 -330.19808 0 367200 -330.19808 -330.19808 -0.0021476523 -0.0026645288 -0.0011796652 -0.0025987631 -330.19808 0 367300 -330.19808 -330.19808 2.2005026e-05 0.00033552461 -0.00047406125 0.00020455173 -330.19808 0 367400 -330.19808 -330.19808 -2.5774401e-07 -1.410939e-06 -5.3241583e-07 1.1701228e-06 -330.19808 0 367500 -330.19808 -330.19808 -2.7658741e-09 -2.8953249e-09 -3.2359765e-09 -2.166321e-09 -330.19808 0 367503 -330.19808 -330.19808 1.510757e-09 -4.5110976e-09 6.3153009e-09 2.7280678e-09 -330.19808 0 Loop time of 0.680771 on 1 procs for 711 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 = -330.193465742 -330.19807881 -330.19807881 Force two-norm initial, final = 1.01822 1.10542e-11 Force max component initial, final = 0.965448 7.82766e-12 Final line search alpha, max atom move = 1 7.82766e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56174 | 0.56174 | 0.56174 | 0.0 | 82.52 Neigh | 0.039312 | 0.039312 | 0.039312 | 0.0 | 5.77 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 2.93 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.11 Other | | 0.0589 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 367503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367503 -330.25192 -330.25192 -270.44036 96.770047 -126.82587 -781.26526 -330.25192 0 367600 -330.25674 -330.25674 6.5600848 -10.253163 -2.886455 32.819872 -330.25674 0 367700 -330.2568 -330.2568 -1.409844 0.37887653 -2.014559 -2.5938496 -330.2568 0 367800 -330.2568 -330.2568 -1.6672363 -0.34908962 -2.7471212 -1.905498 -330.2568 0 367900 -330.25681 -330.25681 -0.20795963 -0.058765968 -1.4494308 0.88431793 -330.25681 0 368000 -330.25681 -330.25681 -0.014601885 -0.12147835 0.16769982 -0.090027127 -330.25681 0 368057 -330.25681 -330.25681 0.0017794488 0.0059910538 -0.00068273535 3.0027836e-05 -330.25681 0 Loop time of 0.535311 on 1 procs for 554 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 = -330.251922523 -330.256806776 -330.256806776 Force two-norm initial, final = 1.02395 8.0871e-06 Force max component initial, final = 0.968313 7.42172e-06 Final line search alpha, max atom move = 1 7.42172e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 75.16 Neigh | 0.051787 | 0.051787 | 0.051787 | 0.0 | 9.67 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 3.00 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.06447 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368057 -330.30448 -330.30448 -248.74532 92.617711 -122.65053 -716.20315 -330.30448 0 368100 -330.3087 -330.3087 -21.70162 11.286598 -51.079647 -25.311811 -330.3087 0 368200 -330.30889 -330.30889 6.2648293 8.2820808 0.02336513 10.489042 -330.30889 0 368300 -330.30889 -330.30889 1.653722 0.81453849 1.6058721 2.5407556 -330.30889 0 368400 -330.30889 -330.30889 1.1697324 1.6226794 0.83270558 1.0538122 -330.30889 0 368500 -330.30889 -330.30889 0.047778368 -0.23998827 0.04517664 0.33814673 -330.30889 0 368588 -330.30889 -330.30889 -0.038684104 -0.061122639 -0.040492971 -0.0144367 -330.30889 0 Loop time of 0.46192 on 1 procs for 531 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 = -330.304476631 -330.308890863 -330.308890863 Force two-norm initial, final = 0.94174 9.26376e-05 Force max component initial, final = 0.887476 7.57019e-05 Final line search alpha, max atom move = 1 7.57019e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36989 | 0.36989 | 0.36989 | 0.0 | 80.08 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 7.17 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.12 Other | | 0.04324 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 368588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368588 -330.34368 -330.34368 -196.91595 81.375924 -106.44259 -565.6812 -330.34368 0 368600 -330.34631 -330.34631 -8.5483766 0.41256866 -4.9975192 -21.060179 -330.34631 0 368700 -330.34674 -330.34674 -9.7573642 -0.73585021 -3.1189861 -25.417256 -330.34674 0 368800 -330.34674 -330.34674 0.4262152 -0.095801114 1.1900368 0.18440992 -330.34674 0 368900 -330.34674 -330.34674 0.80361626 1.2675214 0.11311169 1.0302157 -330.34674 0 369000 -330.34674 -330.34674 0.03400158 0.14417987 -0.10336812 0.061192988 -330.34674 0 369100 -330.34674 -330.34674 -0.15593797 -0.16451108 -0.13131345 -0.17198939 -330.34674 0 369200 -330.34674 -330.34674 -0.0014061648 -0.03472523 0.028965834 0.0015409012 -330.34674 0 369300 -330.34674 -330.34674 0.022758248 0.018292806 0.018199258 0.03178268 -330.34674 0 369391 -330.34674 -330.34674 -2.3561484e-07 -2.6174649e-06 -4.165856e-06 6.0764763e-06 -330.34674 0 Loop time of 0.725087 on 1 procs for 803 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343680485 -330.346743134 -330.346743134 Force two-norm initial, final = 0.748384 1.13541e-08 Force max component initial, final = 0.700813 7.52943e-09 Final line search alpha, max atom move = 1 7.52943e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5937 | 0.5937 | 0.5937 | 0.0 | 81.88 Neigh | 0.041424 | 0.041424 | 0.041424 | 0.0 | 5.71 Comm | 0.021901 | 0.021901 | 0.021901 | 0.0 | 3.02 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.12 Other | | 0.06701 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 369391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369391 -330.36187 -330.36187 -99.9396 73.294977 -73.69709 -299.41669 -330.36187 0 369400 -330.36263 -330.36263 -75.079884 -44.339567 -51.32311 -129.57697 -330.36263 0 369500 -330.36294 -330.36294 -14.262514 -13.965229 -18.969698 -9.8526153 -330.36294 0 369600 -330.36295 -330.36295 0.52017099 1.0078442 0.59769265 -0.045023831 -330.36295 0 369700 -330.36295 -330.36295 0.33453352 0.22993843 0.56653147 0.20713067 -330.36295 0 369800 -330.36295 -330.36295 -0.13514817 0.34232948 -0.1168566 -0.63091739 -330.36295 0 369900 -330.36295 -330.36295 -0.20300608 -0.32772245 -0.085524776 -0.19577102 -330.36295 0 369985 -330.36295 -330.36295 0.030942996 0.064204862 0.011689374 0.016934753 -330.36295 0 Loop time of 0.822601 on 1 procs for 594 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361873935 -330.36295101 -330.36295101 Force two-norm initial, final = 0.409262 8.75124e-05 Force max component initial, final = 0.370879 7.95055e-05 Final line search alpha, max atom move = 1 7.95055e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6805 | 0.6805 | 0.6805 | 0.0 | 82.73 Neigh | 0.021205 | 0.021205 | 0.021205 | 0.0 | 2.58 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 1.97 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.104 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 369985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369985 -330.35313 -330.35313 83.499961 102.04661 -23.027679 171.48095 -330.35313 0 370000 -330.35355 -330.35355 28.40071 45.492631 16.859103 22.850396 -330.35355 0 370100 -330.35362 -330.35362 -1.1132121 1.127057 -4.3518204 -0.1148728 -330.35362 0 370200 -330.35363 -330.35363 0.82777119 1.8731947 0.74195562 -0.13183672 -330.35363 0 370300 -330.35363 -330.35363 0.41175272 1.2885191 0.072799247 -0.12606024 -330.35363 0 370400 -330.35363 -330.35363 -0.13890972 -0.047427027 -0.44242741 0.07312526 -330.35363 0 370500 -330.35363 -330.35363 -0.050700725 -0.010977702 -0.074196982 -0.06692749 -330.35363 0 370600 -330.35363 -330.35363 -0.10260272 -0.053356697 -0.11311822 -0.14133325 -330.35363 0 370700 -330.35363 -330.35363 -0.034163377 -0.016354327 -0.053144987 -0.032990816 -330.35363 0 370800 -330.35363 -330.35363 -0.00041580478 -0.00040944364 -0.00045639393 -0.00038157676 -330.35363 0 370900 -330.35363 -330.35363 1.1095802e-07 4.5098463e-06 2.9072715e-06 -7.0842438e-06 -330.35363 0 370996 -330.35363 -330.35363 1.1575569e-08 2.0986996e-07 2.0741972e-07 -3.8256298e-07 -330.35363 0 Loop time of 1.45263 on 1 procs for 1011 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35313186 -330.353630467 -330.353630467 Force two-norm initial, final = 0.262969 6.63946e-10 Force max component initial, final = 0.212388 4.73816e-10 Final line search alpha, max atom move = 1 4.73816e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2287 | 1.2287 | 1.2287 | 0.0 | 84.59 Neigh | 0.037823 | 0.037823 | 0.037823 | 0.0 | 2.60 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 1.64 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Other | | 0.1611 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 370996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370996 -330.31564 -330.31564 279.43602 123.2338 22.590854 692.4834 -330.31564 0 371000 -330.3166 -330.3166 -183.89582 -540.62959 -480.73452 469.67666 -330.3166 0 371100 -330.31929 -330.31929 2.4898956 8.1096201 -19.767611 19.127678 -330.31929 0 371200 -330.31931 -330.31931 -0.21053118 0.014188934 -0.44434258 -0.20143991 -330.31931 0 371300 -330.31931 -330.31931 -0.29428259 -0.29931229 -0.33240806 -0.25112741 -330.31931 0 371400 -330.31931 -330.31931 0.50948183 1.2054606 0.17974873 0.14323621 -330.31931 0 371500 -330.31931 -330.31931 0.078957278 0.28669028 -0.033624009 -0.016194434 -330.31931 0 371600 -330.31931 -330.31931 0.010627209 0.014456103 -0.0087898963 0.02621542 -330.31931 0 371700 -330.31931 -330.31931 0.0058503901 0.26597673 -0.0083026237 -0.24012294 -330.31931 0 371800 -330.31931 -330.31931 -0.00011426857 -0.00029273039 -6.8937296e-05 1.8861965e-05 -330.31931 0 371852 -330.31931 -330.31931 -2.0564246e-05 -3.6442279e-05 1.8759131e-05 -4.400959e-05 -330.31931 0 Loop time of 0.82424 on 1 procs for 856 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 = -330.315643697 -330.319314584 -330.319314584 Force two-norm initial, final = 0.905934 7.51158e-08 Force max component initial, final = 0.857736 5.45044e-08 Final line search alpha, max atom move = 1 5.45044e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68957 | 0.68957 | 0.68957 | 0.0 | 83.66 Neigh | 0.027188 | 0.027188 | 0.027188 | 0.0 | 3.30 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 2.60 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.10 Other | | 0.08502 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 371852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371852 -330.25813 -330.25813 358.30142 69.254344 44.10418 961.54575 -330.25813 0 371900 -330.26443 -330.26443 7.6631514 39.973837 -6.4814561 -10.502927 -330.26443 0 372000 -330.26465 -330.26465 -4.5591661 2.4961349 -0.60563902 -15.567994 -330.26465 0 372100 -330.26466 -330.26466 -1.1650175 0.8974826 -2.832719 -1.559816 -330.26466 0 372200 -330.26466 -330.26466 -0.83867562 -1.2091352 0.65827362 -1.9651653 -330.26466 0 372300 -330.26466 -330.26466 0.56176 0.94613817 0.88461196 -0.14547014 -330.26466 0 372400 -330.26466 -330.26466 0.010589763 -0.0061347705 0.027014312 0.010889748 -330.26466 0 372500 -330.26466 -330.26466 0.039098953 0.060116464 -0.014103592 0.071283986 -330.26466 0 372600 -330.26466 -330.26466 0.00012975933 -0.0010020892 0.0011458249 0.00024554226 -330.26466 0 372700 -330.26466 -330.26466 -6.2347974e-06 -6.3369448e-06 -6.1712901e-06 -6.1961574e-06 -330.26466 0 372800 -330.26466 -330.26466 -7.2031144e-10 9.8308262e-09 -1.0797278e-08 -1.1944829e-09 -330.26466 0 372839 -330.26466 -330.26466 6.8839275e-09 6.3447251e-09 3.3625873e-09 1.094447e-08 -330.26466 0 Loop time of 1.37175 on 1 procs for 987 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 = -330.258128023 -330.264660241 -330.264660241 Force two-norm initial, final = 1.24318 2.04569e-11 Force max component initial, final = 1.19126 1.35563e-11 Final line search alpha, max atom move = 1 1.35563e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 82.65 Neigh | 0.055621 | 0.055621 | 0.055621 | 0.0 | 4.05 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 3.21 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1372 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372839 -330.18884 -330.18884 379.46319 1.4139251 53.047683 1083.928 -330.18884 0 372900 -330.19668 -330.19668 25.96061 26.095645 14.175291 37.610893 -330.19668 0 373000 -330.19679 -330.19679 -0.88672396 -1.5102297 -0.47213564 -0.67780658 -330.19679 0 373100 -330.1968 -330.1968 -0.50641642 -0.35594401 -0.44770444 -0.71560081 -330.1968 0 373200 -330.1968 -330.1968 0.0089298347 -4.0762136e-05 -0.0028737283 0.029703994 -330.1968 0 373300 -330.1968 -330.1968 -4.7142698e-06 -2.7796878e-05 2.1152675e-05 -7.498606e-06 -330.1968 0 373400 -330.1968 -330.1968 2.3811049e-08 3.3124495e-07 -5.0383622e-08 -2.0942818e-07 -330.1968 0 373498 -330.1968 -330.1968 1.5875462e-08 -3.8250534e-09 1.0983507e-08 4.0467933e-08 -330.1968 0 Loop time of 0.540096 on 1 procs for 659 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 = -330.188843149 -330.1967969 -330.1967969 Force two-norm initial, final = 1.39813 5.42997e-11 Force max component initial, final = 1.34322 5.01366e-11 Final line search alpha, max atom move = 1 5.01366e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44293 | 0.44293 | 0.44293 | 0.0 | 82.01 Neigh | 0.034899 | 0.034899 | 0.034899 | 0.0 | 6.46 Comm | 0.016267 | 0.016267 | 0.016267 | 0.0 | 3.01 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.11 Other | | 0.04532 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 373498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373498 -330.11447 -330.11447 375.9481 -49.173437 57.22262 1119.7951 -330.11447 0 373500 -330.11526 -330.11526 -20.366562 33.783818 48.265194 -143.1487 -330.11526 0 373600 -330.12265 -330.12265 -2.3971273 -10.355134 -7.5294474 10.6932 -330.12265 0 373700 -330.12267 -330.12267 -0.69203728 -1.9368483 -0.11316097 -0.02610257 -330.12267 0 373800 -330.12267 -330.12267 0.16047311 0.69778033 -0.60849113 0.39213012 -330.12267 0 373900 -330.12267 -330.12267 0.0048174136 0.044715968 0.013387863 -0.043651591 -330.12267 0 374000 -330.12267 -330.12267 0.00080138125 0.0019955417 0.006982076 -0.006573474 -330.12267 0 374100 -330.12267 -330.12267 0.00014042503 8.451971e-06 4.8814257e-05 0.00036400885 -330.12267 0 374200 -330.12267 -330.12267 7.5393477e-05 6.1774301e-05 9.6647807e-05 6.7758323e-05 -330.12267 0 374300 -330.12267 -330.12267 2.5145737e-09 5.5891632e-08 -5.7829893e-08 9.4819819e-09 -330.12267 0 374354 -330.12267 -330.12267 -1.674107e-09 1.7545875e-08 -2.5969842e-08 3.4016462e-09 -330.12267 0 Loop time of 0.812401 on 1 procs for 856 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 = -330.114465936 -330.122667577 -330.122667577 Force two-norm initial, final = 1.44514 3.94386e-11 Force max component initial, final = 1.38803 3.21984e-11 Final line search alpha, max atom move = 1 3.21984e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65 | 0.65 | 0.65 | 0.0 | 80.01 Neigh | 0.038472 | 0.038472 | 0.038472 | 0.0 | 4.74 Comm | 0.032472 | 0.032472 | 0.032472 | 0.0 | 4.00 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.09049 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374354 -330.04056 -330.04056 362.94979 -71.381332 61.17827 1099.0524 -330.04056 0 374400 -330.048 -330.048 14.296853 20.391138 13.19361 9.3058103 -330.048 0 374500 -330.0482 -330.0482 -10.68038 -14.066091 -5.1398767 -12.835173 -330.0482 0 374600 -330.04821 -330.04821 -0.45614567 -0.21245057 -0.88201329 -0.27397315 -330.04821 0 374700 -330.04821 -330.04821 -1.0125762 -0.69644189 -0.88305107 -1.4582358 -330.04821 0 374800 -330.04821 -330.04821 -0.10619438 -0.17145273 -0.069928846 -0.077201568 -330.04821 0 374847 -330.04821 -330.04821 0.10711996 0.13873456 0.13712356 0.045501752 -330.04821 0 Loop time of 0.494161 on 1 procs for 493 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 = -330.040559228 -330.048213284 -330.048213284 Force two-norm initial, final = 1.41905 0.000258702 Force max component initial, final = 1.36269 0.000172101 Final line search alpha, max atom move = 1 0.000172101 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38083 | 0.38083 | 0.38083 | 0.0 | 77.07 Neigh | 0.041768 | 0.041768 | 0.041768 | 0.0 | 8.45 Comm | 0.013416 | 0.013416 | 0.013416 | 0.0 | 2.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.05757 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 374847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374847 -329.97156 -329.97156 344.41143 -67.974903 65.673148 1035.5361 -329.97156 0 374900 -329.97806 -329.97806 2.5364016 -15.978914 -26.555612 50.143731 -329.97806 0 375000 -329.97816 -329.97816 0.29568578 0.64630495 -0.36490807 0.60566046 -329.97816 0 375100 -329.97816 -329.97816 0.7089681 0.14784642 1.2291948 0.74986308 -329.97816 0 375200 -329.97817 -329.97817 2.3483105 1.6477664 6.807988 -1.4108229 -329.97817 0 375300 -329.97817 -329.97817 0.16977504 0.15863502 0.061275659 0.28941445 -329.97817 0 375400 -329.97817 -329.97817 0.011469948 -0.03023133 0.015754957 0.048886216 -329.97817 0 375500 -329.97817 -329.97817 0.039666164 0.038762552 0.073778673 0.006457268 -329.97817 0 375600 -329.97817 -329.97817 -0.0061244155 -0.0061767417 -0.0068580789 -0.0053384259 -329.97817 0 375700 -329.97817 -329.97817 -0.00027259765 -0.00041905405 -0.00013252656 -0.00026621236 -329.97817 0 375800 -329.97817 -329.97817 -3.0007941e-07 -3.13958e-06 2.5625173e-06 -3.2317559e-07 -329.97817 0 375827 -329.97817 -329.97817 1.8878113e-07 -1.199444e-07 -1.4139906e-06 2.1002784e-06 -329.97817 0 Loop time of 0.770346 on 1 procs for 980 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 = -329.971557834 -329.978165417 -329.978165417 Force two-norm initial, final = 1.33646 3.45965e-09 Force max component initial, final = 1.28428 2.60434e-09 Final line search alpha, max atom move = 1 2.60434e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65943 | 0.65943 | 0.65943 | 0.0 | 85.60 Neigh | 0.019793 | 0.019793 | 0.019793 | 0.0 | 2.57 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.84 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.11 Other | | 0.06825 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 375827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375827 -329.91057 -329.91057 315.23645 -56.013832 66.838029 934.88516 -329.91057 0 375900 -329.91576 -329.91576 4.4656545 4.6812296 4.6748414 4.0408926 -329.91576 0 376000 -329.91584 -329.91584 1.3194722 1.3695101 2.6551366 -0.066230075 -329.91584 0 376100 -329.91584 -329.91584 0.094832845 -0.081434907 0.80982347 -0.44389003 -329.91584 0 376200 -329.91584 -329.91584 -0.022024679 0.14306422 -0.086976919 -0.12216134 -329.91584 0 376300 -329.91584 -329.91584 0.0022841348 -0.00066873211 0.014385465 -0.0068643282 -329.91584 0 376392 -329.91584 -329.91584 -6.4482331e-05 0.0012325393 -0.0032637393 0.001837753 -329.91584 0 Loop time of 0.450688 on 1 procs for 565 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 = -329.910571695 -329.915836259 -329.915836259 Force two-norm initial, final = 1.20574 6.50873e-06 Force max component initial, final = 1.15976 4.04975e-06 Final line search alpha, max atom move = 1 4.04975e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37084 | 0.37084 | 0.37084 | 0.0 | 82.28 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 5.46 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.06 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04084 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 376392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376392 -329.85911 -329.85911 270.64135 -52.008641 61.200228 802.73246 -329.85911 0 376400 -329.86176 -329.86176 134.24973 15.635457 297.77683 89.336894 -329.86176 0 376500 -329.86291 -329.86291 1.5589028 1.5264537 2.1165114 1.0337434 -329.86291 0 376600 -329.86292 -329.86292 0.40143083 0.80537424 0.38504348 0.013874763 -329.86292 0 376700 -329.86292 -329.86292 0.2200067 0.42526256 0.25684672 -0.022089173 -329.86292 0 376800 -329.86292 -329.86292 -0.0085481812 -0.014426505 0.00044966134 -0.0116677 -329.86292 0 376900 -329.86292 -329.86292 -2.7266947e-05 -0.001989673 -0.00088710193 0.0027949741 -329.86292 0 377000 -329.86292 -329.86292 7.3576606e-07 1.1795422e-05 -6.5900903e-06 -2.9980332e-06 -329.86292 0 377100 -329.86292 -329.86292 2.8461479e-09 -1.4182702e-07 6.4332538e-08 8.6032925e-08 -329.86292 0 377165 -329.86292 -329.86292 5.6622009e-10 9.0650828e-09 4.5389072e-10 -7.8203132e-09 -329.86292 0 Loop time of 0.639409 on 1 procs for 773 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 = -329.85910691 -329.862922104 -329.862922104 Force two-norm initial, final = 1.03516 4.7258e-11 Force max component initial, final = 0.996077 1.12524e-11 Final line search alpha, max atom move = 1 1.12524e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51748 | 0.51748 | 0.51748 | 0.0 | 80.93 Neigh | 0.044829 | 0.044829 | 0.044829 | 0.0 | 7.01 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 3.01 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.13 Other | | 0.0569 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 78 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 : 377165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377165 -329.81742 -329.81742 216.99131 -49.921641 50.203041 650.69252 -329.81742 0 377200 -329.8198 -329.8198 2.5031348 13.493542 -21.400802 15.416665 -329.8198 0 377300 -329.81989 -329.81989 -9.7374218 -0.85324384 -10.371702 -17.987319 -329.81989 0 377400 -329.8199 -329.8199 -0.03540733 0.38005634 0.16496056 -0.65123889 -329.8199 0 377500 -329.8199 -329.8199 0.38360236 0.47943421 0.41648294 0.25488993 -329.8199 0 377600 -329.8199 -329.8199 0.4289839 0.45695242 0.4955174 0.3344819 -329.8199 0 377619 -329.8199 -329.8199 -0.068216031 -0.066516339 -0.063979426 -0.074152328 -329.8199 0 Loop time of 0.55332 on 1 procs for 454 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 = -329.817416373 -329.819896005 -329.819896005 Force two-norm initial, final = 0.839302 0.000168165 Force max component initial, final = 0.807599 9.20257e-05 Final line search alpha, max atom move = 1 9.20257e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46502 | 0.46502 | 0.46502 | 0.0 | 84.04 Neigh | 0.030231 | 0.030231 | 0.030231 | 0.0 | 5.46 Comm | 0.01252 | 0.01252 | 0.01252 | 0.0 | 2.26 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04494 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 65 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 : 377619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377619 -329.78554 -329.78554 165.64563 -32.404901 37.751313 491.59048 -329.78554 0 377700 -329.78694 -329.78694 3.5880173 -6.6915965 11.896459 5.559189 -329.78694 0 377800 -329.78695 -329.78695 0.055210303 0.35498643 -0.53591569 0.34656017 -329.78695 0 377900 -329.78695 -329.78695 0.12122611 -0.0063336776 0.23364323 0.13636877 -329.78695 0 378000 -329.78695 -329.78695 -0.17391335 -0.12398538 -0.21292894 -0.18482572 -329.78695 0 378100 -329.78695 -329.78695 0.00057735748 0.010885215 0.0010708358 -0.010223978 -329.78695 0 378187 -329.78695 -329.78695 -4.9251838e-05 -0.00018446222 -0.00015891442 0.00019562113 -329.78695 0 Loop time of 0.474308 on 1 procs for 568 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 = -329.785536369 -329.786946976 -329.786946976 Force two-norm initial, final = 0.633365 9.98107e-07 Force max component initial, final = 0.610244 3.12361e-07 Final line search alpha, max atom move = 1 3.12361e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38072 | 0.38072 | 0.38072 | 0.0 | 80.27 Neigh | 0.033701 | 0.033701 | 0.033701 | 0.0 | 7.11 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.12 Other | | 0.0439 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378187 -329.76397 -329.76397 117.68892 -2.4806252 25.4776 330.06979 -329.76397 0 378200 -329.76453 -329.76453 -4.1941828 -6.450301 -4.5264686 -1.6057787 -329.76453 0 378300 -329.76461 -329.76461 -1.1766753 -1.5403364 0.65024154 -2.6399311 -329.76461 0 378400 -329.76461 -329.76461 -0.23924656 -0.15699989 -0.32644695 -0.23429285 -329.76461 0 378500 -329.76461 -329.76461 -0.076732701 -0.049932081 -0.098419573 -0.081846448 -329.76461 0 378600 -329.76461 -329.76461 0.0012819329 0.042652285 -0.018118935 -0.02068755 -329.76461 0 378700 -329.76461 -329.76461 6.8675314e-06 -2.5284136e-05 -2.5518381e-05 7.1405111e-05 -329.76461 0 378800 -329.76461 -329.76461 2.7904142e-06 1.25127e-05 7.8035246e-06 -1.1944982e-05 -329.76461 0 378900 -329.76461 -329.76461 -1.532467e-07 2.0299806e-06 1.7782503e-06 -4.267971e-06 -329.76461 0 379000 -329.76461 -329.76461 -5.4721348e-08 -7.4378649e-08 -3.3107476e-08 -5.6677918e-08 -329.76461 0 379046 -329.76461 -329.76461 9.906121e-09 1.8992904e-08 2.4329597e-08 -1.3604138e-08 -329.76461 0 Loop time of 0.729654 on 1 procs for 859 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 = -329.763966827 -329.764607966 -329.764607966 Force two-norm initial, final = 0.424371 4.3428e-11 Force max component initial, final = 0.409796 3.02096e-11 Final line search alpha, max atom move = 1 3.02096e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6314 | 0.6314 | 0.6314 | 0.0 | 86.53 Neigh | 0.011063 | 0.011063 | 0.011063 | 0.0 | 1.52 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.12 Other | | 0.06562 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 379046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379046 -329.75346 -329.75346 62.563164 12.471388 12.912304 162.3058 -329.75346 0 379100 -329.75362 -329.75362 -1.3405708 -4.7460298 -6.1271112 6.8514286 -329.75362 0 379200 -329.75362 -329.75362 0.0070603845 0.052300826 -0.41162075 0.38050108 -329.75362 0 379300 -329.75362 -329.75362 0.029487059 0.031234947 0.028227433 0.028998796 -329.75362 0 379400 -329.75362 -329.75362 -9.416908e-06 -0.00016080474 0.0001629121 -3.0358091e-05 -329.75362 0 379500 -329.75362 -329.75362 3.0263669e-08 -2.5877439e-06 4.0759461e-07 2.2709403e-06 -329.75362 0 379566 -329.75362 -329.75362 1.0939955e-08 1.5044014e-08 1.2163504e-08 5.6123484e-09 -329.75362 0 Loop time of 0.486757 on 1 procs for 520 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.753457838 -329.75362207 -329.75362207 Force two-norm initial, final = 0.209524 2.89974e-11 Force max component initial, final = 0.201531 1.86807e-11 Final line search alpha, max atom move = 1 1.86807e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41005 | 0.41005 | 0.41005 | 0.0 | 84.24 Neigh | 0.012065 | 0.012065 | 0.012065 | 0.0 | 2.48 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 2.42 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.10 Other | | 0.05224 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 379566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379566 -329.7544 -329.7544 -3.8900079 -0.48274119 -0.10853144 -11.078751 -329.7544 0 379600 -329.75441 -329.75441 0.41777796 0.2667972 0.56743596 0.41910071 -329.75441 0 379700 -329.75441 -329.75441 0.25517893 0.10768398 0.19114462 0.46670821 -329.75441 0 379800 -329.75441 -329.75441 0.22591258 0.30464566 0.28529466 0.087797428 -329.75441 0 379900 -329.75441 -329.75441 0.46461211 0.64439 0.41240186 0.33704446 -329.75441 0 380000 -329.75441 -329.75441 0.33586531 -0.0057787048 0.53832782 0.47504681 -329.75441 0 380100 -329.75441 -329.75441 0.019752472 -0.060159491 0.10441736 0.014999551 -329.75441 0 380200 -329.75441 -329.75441 0.022665605 -0.063188801 0.082991711 0.048193906 -329.75441 0 380300 -329.75441 -329.75441 0.0067801124 0.018341267 0.0066726308 -0.004673561 -329.75441 0 380400 -329.75441 -329.75441 -1.8030679e-05 1.3213712e-05 -5.3616922e-05 -1.3688827e-05 -329.75441 0 380500 -329.75441 -329.75441 1.8543299e-08 2.7786054e-08 -1.022137e-08 3.8065213e-08 -329.75441 0 380537 -329.75441 -329.75441 2.5213641e-09 9.2856215e-10 5.8337817e-09 8.0174852e-10 -329.75441 0 Loop time of 1.00669 on 1 procs for 971 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.754395712 -329.754411425 -329.754411425 Force two-norm initial, final = 0.0215287 9.45248e-12 Force max component initial, final = 0.013757 7.24403e-12 Final line search alpha, max atom move = 1 7.24403e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85431 | 0.85431 | 0.85431 | 0.0 | 84.86 Neigh | 0.0056624 | 0.0056624 | 0.0056624 | 0.0 | 0.56 Comm | 0.036603 | 0.036603 | 0.036603 | 0.0 | 3.64 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.09 Other | | 0.109 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 380537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380537 -329.76664 -329.76664 -66.95765 -10.347835 -12.663657 -177.86146 -329.76664 0 380600 -329.76686 -329.76686 5.7032104 7.4357959 -2.9592371 12.633072 -329.76686 0 380700 -329.76686 -329.76686 0.58606324 0.84744069 -0.088702553 0.99945157 -329.76686 0 380800 -329.76686 -329.76686 -0.0051364631 0.010476549 0.0075792428 -0.033465182 -329.76686 0 380900 -329.76686 -329.76686 -0.014676545 -0.0083659104 -0.021176301 -0.014487425 -329.76686 0 381000 -329.76686 -329.76686 -4.285549e-07 -4.4072488e-06 3.7276482e-06 -6.0606415e-07 -329.76686 0 381100 -329.76686 -329.76686 9.7355866e-09 1.7864309e-09 -3.3717689e-08 6.1138017e-08 -329.76686 0 381200 -329.76686 -329.76686 3.2517813e-09 5.6956908e-09 1.0538569e-09 3.0057961e-09 -329.76686 0 381222 -329.76686 -329.76686 1.2262748e-08 3.2705525e-08 -7.6739764e-09 1.1756694e-08 -329.76686 0 Loop time of 0.645782 on 1 procs for 685 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.766644359 -329.766860242 -329.766860242 Force two-norm initial, final = 0.230003 4.44486e-11 Force max component initial, final = 0.220858 4.06094e-11 Final line search alpha, max atom move = 1 4.06094e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 81.59 Neigh | 0.030675 | 0.030675 | 0.030675 | 0.0 | 4.75 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.33 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.07245 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 46 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 : 381222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381222 -329.78964 -329.78964 -115.65842 7.0196791 -24.093277 -329.90165 -329.78964 0 381300 -329.79034 -329.79034 2.2733868 4.1531913 2.6799891 -0.013019991 -329.79034 0 381400 -329.79035 -329.79035 1.0405809 1.7003853 0.64289714 0.77846015 -329.79035 0 381500 -329.79035 -329.79035 0.28757665 0.013497377 0.5770044 0.27222817 -329.79035 0 381600 -329.79035 -329.79035 -0.010377657 -0.0080834407 -0.0574312 0.03438167 -329.79035 0 381700 -329.79035 -329.79035 0.09574373 0.11157713 0.084091207 0.091562855 -329.79035 0 381800 -329.79035 -329.79035 0.028897484 0.044059762 -0.046275239 0.088907927 -329.79035 0 381900 -329.79035 -329.79035 -0.010361545 -0.021432428 -0.013421814 0.0037696077 -329.79035 0 382000 -329.79035 -329.79035 -0.00062816252 -0.0010133246 -0.00036511131 -0.00050605169 -329.79035 0 382100 -329.79035 -329.79035 5.5612831e-07 8.2461998e-07 3.9958255e-07 4.4418241e-07 -329.79035 0 382200 -329.79035 -329.79035 -1.1860808e-08 -3.6981493e-08 2.9112874e-08 -2.7713805e-08 -329.79035 0 382254 -329.79035 -329.79035 -6.3463485e-09 1.4463733e-09 -1.9157478e-08 -1.3279404e-09 -329.79035 0 Loop time of 1.07884 on 1 procs for 1032 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789637507 -329.790346992 -329.790346992 Force two-norm initial, final = 0.425064 3.45919e-11 Force max component initial, final = 0.409627 2.37846e-11 Final line search alpha, max atom move = 1 2.37846e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93436 | 0.93436 | 0.93436 | 0.0 | 86.61 Neigh | 0.018965 | 0.018965 | 0.018965 | 0.0 | 1.76 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 2.62 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.09 Other | | 0.09612 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 382254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382254 -329.82264 -329.82264 -158.57002 32.148517 -34.927515 -472.93105 -329.82264 0 382300 -329.82405 -329.82405 -41.036289 -39.874153 -23.933902 -59.300814 -329.82405 0 382400 -329.8241 -329.8241 0.0048463275 -1.2742041 1.0214535 0.26728961 -329.8241 0 382500 -329.8241 -329.8241 0.12822799 0.35326874 0.45948836 -0.42807314 -329.8241 0 382600 -329.8241 -329.8241 0.030722631 -0.036312321 0.14994318 -0.021462965 -329.8241 0 382655 -329.8241 -329.8241 -0.024622124 0.0042687781 0.0048926897 -0.083027841 -329.8241 0 Loop time of 0.660242 on 1 procs for 401 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822636088 -329.824101119 -329.824101119 Force two-norm initial, final = 0.610104 0.000107064 Force max component initial, final = 0.587161 0.000103088 Final line search alpha, max atom move = 1 0.000103088 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51967 | 0.51967 | 0.51967 | 0.0 | 78.71 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 5.65 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 3.49 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.06 Other | | 0.0798 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 382655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382655 -329.86529 -329.86529 -206.21805 40.782916 -45.480759 -613.95632 -329.86529 0 382700 -329.86773 -329.86773 -8.2990961 -1.6522196 -8.7246874 -14.520381 -329.86773 0 382800 -329.8678 -329.8678 0.6467355 0.97554562 -1.167069 2.1317299 -329.8678 0 382900 -329.8678 -329.8678 0.042577984 0.15623339 0.19190152 -0.22040096 -329.8678 0 383000 -329.8678 -329.8678 -0.13673897 -0.26046636 0.12088072 -0.27063125 -329.8678 0 383100 -329.8678 -329.8678 0.069335329 0.080977899 0.052074275 0.074953814 -329.8678 0 383200 -329.8678 -329.8678 -0.0002590271 -0.001395709 0.00021937885 0.00039924885 -329.8678 0 383300 -329.8678 -329.8678 -0.00010401887 -0.00010470779 -9.1843426e-05 -0.0001155054 -329.8678 0 383400 -329.8678 -329.8678 -2.1100145e-07 -3.0922088e-07 -1.4431517e-07 -1.794683e-07 -329.8678 0 383474 -329.8678 -329.8678 6.1709948e-09 1.5783095e-08 9.4689395e-09 -6.7390505e-09 -329.8678 0 Loop time of 0.744773 on 1 procs for 819 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 = -329.865294604 -329.867800065 -329.867800065 Force two-norm initial, final = 0.791523 2.88856e-11 Force max component initial, final = 0.76214 1.9587e-11 Final line search alpha, max atom move = 1 1.9587e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6177 | 0.6177 | 0.6177 | 0.0 | 82.94 Neigh | 0.041048 | 0.041048 | 0.041048 | 0.0 | 5.51 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.12 Other | | 0.06429 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 383474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383474 -329.91781 -329.91781 -256.30288 35.089878 -54.37422 -749.62431 -329.91781 0 383500 -329.92142 -329.92142 -19.699089 -27.585415 -41.497175 9.9853235 -329.92142 0 383600 -329.92161 -329.92161 -1.0164387 1.4687744 17.085825 -21.603915 -329.92161 0 383700 -329.92162 -329.92162 0.23196085 0.14579516 0.21270204 0.33738537 -329.92162 0 383800 -329.92162 -329.92162 0.090076445 0.081802055 0.1630329 0.02539438 -329.92162 0 383900 -329.92162 -329.92162 0.0014655672 0.0039649545 0.0063743276 -0.0059425806 -329.92162 0 384000 -329.92162 -329.92162 -4.3001207e-07 7.6842285e-06 -1.2758627e-05 3.7843624e-06 -329.92162 0 384100 -329.92162 -329.92162 3.072139e-07 -4.9451862e-07 4.9270062e-07 9.234597e-07 -329.92162 0 384164 -329.92162 -329.92162 1.5062459e-08 1.8078276e-08 1.7178882e-08 9.9302205e-09 -329.92162 0 Loop time of 0.804194 on 1 procs for 690 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 = -329.917807172 -329.921616838 -329.921616838 Force two-norm initial, final = 0.964895 3.44026e-11 Force max component initial, final = 0.930377 2.24296e-11 Final line search alpha, max atom move = 1 2.24296e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 87.11 Neigh | 0.029026 | 0.029026 | 0.029026 | 0.0 | 3.61 Comm | 0.023713 | 0.023713 | 0.023713 | 0.0 | 2.95 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.08 Other | | 0.05016 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 384164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384164 -329.98022 -329.98022 -295.9898 35.24859 -58.108274 -865.10971 -329.98022 0 384200 -329.98515 -329.98515 21.551236 -28.612237 64.711503 28.554442 -329.98515 0 384300 -329.98542 -329.98542 3.6112308 2.4623112 4.6986601 3.6727212 -329.98542 0 384400 -329.98543 -329.98543 0.86777915 0.91190853 0.98879121 0.70263772 -329.98543 0 384500 -329.98543 -329.98543 0.014903934 -0.0060566349 -0.014922854 0.065691292 -329.98543 0 384600 -329.98543 -329.98543 -0.021193163 0.031765562 -0.047247978 -0.048097075 -329.98543 0 384700 -329.98543 -329.98543 -0.00012211477 -0.00028529476 -8.2262168e-05 1.2126008e-06 -329.98543 0 384800 -329.98543 -329.98543 -1.1984754e-08 9.0380223e-07 1.082824e-07 -1.0480389e-06 -329.98543 0 384900 -329.98543 -329.98543 1.6942787e-08 -2.4315795e-09 6.4883724e-08 -1.1623784e-08 -329.98543 0 384984 -329.98543 -329.98543 2.9257952e-09 1.7745388e-09 4.2460793e-09 2.7567674e-09 -329.98543 0 Loop time of 0.794135 on 1 procs for 820 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98021981 -329.985425557 -329.985425557 Force two-norm initial, final = 1.11273 6.97138e-12 Force max component initial, final = 1.07346 5.26726e-12 Final line search alpha, max atom move = 1 5.26726e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60591 | 0.60591 | 0.60591 | 0.0 | 76.30 Neigh | 0.090706 | 0.090706 | 0.090706 | 0.0 | 11.42 Comm | 0.020448 | 0.020448 | 0.020448 | 0.0 | 2.57 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.07615 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384984 -330.05124 -330.05124 -316.41505 48.05088 -55.905961 -941.39005 -330.05124 0 385000 -330.05694 -330.05694 34.177135 21.356482 32.78436 48.390565 -330.05694 0 385100 -330.0576 -330.0576 -3.1424121 -2.7193614 -5.167982 -1.5398929 -330.0576 0 385200 -330.05764 -330.05764 1.3008577 -0.63331554 1.7512945 2.784594 -330.05764 0 385300 -330.05764 -330.05764 0.62775816 -0.0047036795 0.37924587 1.5087323 -330.05764 0 385400 -330.05764 -330.05764 -0.18009146 0.045417431 -0.26316268 -0.32252913 -330.05764 0 385500 -330.05764 -330.05764 -0.00023434921 -0.0029075326 0.00032132438 0.0018831606 -330.05764 0 385600 -330.05764 -330.05764 -0.00016035234 -7.5315973e-05 -0.00034219904 -6.3542019e-05 -330.05764 0 385700 -330.05764 -330.05764 2.9362547e-08 8.5612938e-08 -1.8042255e-08 2.0516959e-08 -330.05764 0 385720 -330.05764 -330.05764 2.5488332e-09 -4.7656423e-08 2.9910744e-08 2.5392178e-08 -330.05764 0 Loop time of 0.702945 on 1 procs for 736 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 = -330.051237838 -330.057640437 -330.057640437 Force two-norm initial, final = 1.21148 1.4397e-10 Force max component initial, final = 1.16779 5.90893e-11 Final line search alpha, max atom move = 1 5.90893e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57386 | 0.57386 | 0.57386 | 0.0 | 81.64 Neigh | 0.037528 | 0.037528 | 0.037528 | 0.0 | 5.34 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.51 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.066 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385720 -330.12752 -330.12752 -320.57616 57.196156 -51.74503 -967.1796 -330.12752 0 385800 -330.13462 -330.13462 1.3215339 -0.56094141 1.2391071 3.2864359 -330.13462 0 385900 -330.13466 -330.13466 0.089933048 -1.2236896 0.25073124 1.2427575 -330.13466 0 386000 -330.13466 -330.13466 0.14644823 0.28346833 0.67348169 -0.51760534 -330.13466 0 386100 -330.13466 -330.13466 0.0049010313 0.00090528823 -0.0010343492 0.014832155 -330.13466 0 386200 -330.13466 -330.13466 7.7159875e-06 2.279414e-05 1.6958751e-05 -1.6604929e-05 -330.13466 0 386300 -330.13466 -330.13466 5.1656317e-08 4.7412028e-08 4.4231562e-08 6.332536e-08 -330.13466 0 386400 -330.13466 -330.13466 2.8250614e-09 3.1757623e-09 1.1279013e-09 4.1715206e-09 -330.13466 0 386418 -330.13466 -330.13466 -1.2325787e-08 -4.6186285e-09 -6.2187295e-09 -2.6140004e-08 -330.13466 0 Loop time of 0.540046 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 = -330.127517214 -330.134664054 -330.134664054 Force two-norm initial, final = 1.24651 3.39076e-11 Force max component initial, final = 1.19944 3.24247e-11 Final line search alpha, max atom move = 1 3.24247e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43318 | 0.43318 | 0.43318 | 0.0 | 80.21 Neigh | 0.038807 | 0.038807 | 0.038807 | 0.0 | 7.19 Comm | 0.017855 | 0.017855 | 0.017855 | 0.0 | 3.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.12 Other | | 0.04943 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 386418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386418 -330.20385 -330.20385 -314.18021 46.371781 -48.782441 -940.12998 -330.20385 0 386500 -330.2111 -330.2111 -7.5938403 -5.0280171 -8.2821033 -9.4714004 -330.2111 0 386600 -330.21112 -330.21112 -0.44352102 -1.4846954 -1.2308413 1.3849736 -330.21112 0 386700 -330.21112 -330.21112 -0.098012529 0.19660522 -0.43224128 -0.058401528 -330.21112 0 386800 -330.21112 -330.21112 -5.2704987e-05 -0.00041694726 0.00032847833 -6.9646036e-05 -330.21112 0 386900 -330.21112 -330.21112 -6.5887361e-08 -7.2693677e-08 -1.9004659e-07 6.5078185e-08 -330.21112 0 386902 -330.21112 -330.21112 -2.6809493e-08 8.2739877e-07 -9.6905848e-07 6.123123e-08 -330.21112 0 Loop time of 0.363541 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203853399 -330.211115769 -330.211115769 Force two-norm initial, final = 1.2132 2.33949e-09 Force max component initial, final = 1.16557 1.20115e-09 Final line search alpha, max atom move = 1 1.20115e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29529 | 0.29529 | 0.29529 | 0.0 | 81.22 Neigh | 0.022811 | 0.022811 | 0.022811 | 0.0 | 6.27 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 3.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.11 Other | | 0.03327 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 386902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386902 -330.27372 -330.27372 -295.84948 13.300372 -46.125831 -854.72299 -330.27372 0 387000 -330.28022 -330.28022 0.032142831 -22.172309 25.695436 -3.4266983 -330.28022 0 387100 -330.28027 -330.28027 2.6301403 17.607864 -1.9519254 -7.7655174 -330.28027 0 387200 -330.28027 -330.28027 -0.27497751 -0.4859408 0.14035991 -0.47935163 -330.28027 0 387300 -330.28027 -330.28027 0.017742291 0.079060963 0.18691084 -0.21274493 -330.28027 0 387400 -330.28027 -330.28027 -0.00027268554 0.00017297169 -0.00015508943 -0.00083593887 -330.28027 0 387500 -330.28027 -330.28027 -2.9142857e-05 -4.8546696e-05 -7.4749771e-06 -3.1406898e-05 -330.28027 0 387522 -330.28027 -330.28027 1.4296841e-07 1.0823937e-06 -5.2674279e-06 4.6139394e-06 -330.28027 0 Loop time of 0.59986 on 1 procs for 620 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 = -330.273721169 -330.280272064 -330.280272064 Force two-norm initial, final = 1.10399 4.52602e-08 Force max component initial, final = 1.0594 1.17068e-08 Final line search alpha, max atom move = 1 1.17068e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49299 | 0.49299 | 0.49299 | 0.0 | 82.18 Neigh | 0.040174 | 0.040174 | 0.040174 | 0.0 | 6.70 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.04815 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387522 -330.32979 -330.32979 -253.04504 -30.569563 -38.97893 -689.58663 -330.32979 0 387600 -330.33452 -330.33452 -3.0204367 3.1538623 -7.0589609 -5.1562116 -330.33452 0 387700 -330.33457 -330.33457 -5.6574056 -3.2420488 -6.117227 -7.6129409 -330.33457 0 387800 -330.33457 -330.33457 0.52320834 0.8529198 0.5635348 0.15317042 -330.33457 0 387900 -330.33457 -330.33457 0.0071872773 0.077137428 0.037493365 -0.09306896 -330.33457 0 388000 -330.33457 -330.33457 2.2762772e-06 2.2288208e-05 -2.0591809e-06 -1.3400195e-05 -330.33457 0 388100 -330.33457 -330.33457 -1.7730509e-08 1.6821348e-07 -3.0572965e-08 -1.9083205e-07 -330.33457 0 388189 -330.33457 -330.33457 -2.1939066e-08 -3.5561696e-08 -1.6725901e-08 -1.3529601e-08 -330.33457 0 Loop time of 0.563244 on 1 procs for 667 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.329790513 -330.334570029 -330.334570029 Force two-norm initial, final = 0.893046 5.24246e-11 Force max component initial, final = 0.854503 4.40478e-11 Final line search alpha, max atom move = 1 4.40478e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46934 | 0.46934 | 0.46934 | 0.0 | 83.33 Neigh | 0.029349 | 0.029349 | 0.029349 | 0.0 | 5.21 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.93 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.11 Other | | 0.04736 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388189 -330.36491 -330.36491 -163.36388 -60.806388 -19.430853 -409.85441 -330.36491 0 388200 -330.36663 -330.36663 -8.135989 108.07173 -103.05186 -29.427841 -330.36663 0 388300 -330.36694 -330.36694 -8.9083461 -12.1326 -12.914114 -1.6783235 -330.36694 0 388400 -330.36696 -330.36696 -0.29233395 1.1054521 0.1378458 -2.1202997 -330.36696 0 388500 -330.36696 -330.36696 -1.0682071 -1.2629341 -0.52424889 -1.4174384 -330.36696 0 388600 -330.36696 -330.36696 0.046419334 -0.026150512 0.17892235 -0.013513835 -330.36696 0 388671 -330.36696 -330.36696 -0.061633609 -0.092676421 -0.048178375 -0.044046032 -330.36696 0 Loop time of 0.366668 on 1 procs for 482 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 = -330.364914201 -330.366963382 -330.366963382 Force two-norm initial, final = 0.537339 0.000164897 Force max component initial, final = 0.507755 0.000114785 Final line search alpha, max atom move = 1 0.000114785 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27742 | 0.27742 | 0.27742 | 0.0 | 75.66 Neigh | 0.044912 | 0.044912 | 0.044912 | 0.0 | 12.25 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 3.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.11 Other | | 0.03108 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 122 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388671 -330.37387 -330.37387 -5.6419675 -52.54709 24.037679 11.583509 -330.37387 0 388700 -330.37406 -330.37406 2.6304429 7.2320376 -2.3510687 3.0103597 -330.37406 0 388800 -330.37408 -330.37408 -0.35882868 -0.39138495 0.28326488 -0.96836597 -330.37408 0 388900 -330.37408 -330.37408 -1.3388885 -1.715272 -0.72721633 -1.5741772 -330.37408 0 389000 -330.37408 -330.37408 0.40951078 0.20537605 1.0175441 0.0056122343 -330.37408 0 389100 -330.37408 -330.37408 0.27422534 0.38507158 0.26446436 0.17314007 -330.37408 0 389200 -330.37408 -330.37408 0.0022982025 -0.0063009285 -0.0040022998 0.017197836 -330.37408 0 389300 -330.37408 -330.37408 0.0001922035 0.0031409451 -0.00022781403 -0.0023365206 -330.37408 0 389356 -330.37408 -330.37408 -0.0010011351 -0.0030280712 -0.0017974522 0.001822118 -330.37408 0 Loop time of 0.79404 on 1 procs for 685 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 = -330.373868702 -330.374080532 -330.374080532 Force two-norm initial, final = 0.0907628 5.07475e-06 Force max component initial, final = 0.0650879 3.75094e-06 Final line search alpha, max atom move = 1 3.75094e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.667 | 0.667 | 0.667 | 0.0 | 84.00 Neigh | 0.011686 | 0.011686 | 0.011686 | 0.0 | 1.47 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.05 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Other | | 0.09829 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 389356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389356 -330.35463 -330.35463 168.04029 -42.655542 84.599052 462.17735 -330.35463 0 389400 -330.35632 -330.35632 -6.0698231 -19.386125 0.92815854 0.24849666 -330.35632 0 389500 -330.35638 -330.35638 2.4293734 1.528232 2.9263892 2.8334991 -330.35638 0 389600 -330.35638 -330.35638 0.27934151 0.29463355 0.28024775 0.26314323 -330.35638 0 389700 -330.35638 -330.35638 -0.0016754568 -0.013559899 -0.0040332182 0.012566747 -330.35638 0 389800 -330.35638 -330.35638 -1.1028111e-05 0.00012913515 0.00015192948 -0.00031414896 -330.35638 0 389885 -330.35638 -330.35638 2.3538358e-05 8.203223e-06 2.0726538e-05 4.1685314e-05 -330.35638 0 Loop time of 0.395108 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 = -330.354630904 -330.356384909 -330.356384909 Force two-norm initial, final = 0.608138 5.88529e-08 Force max component initial, final = 0.572474 5.16267e-08 Final line search alpha, max atom move = 1 5.16267e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32494 | 0.32494 | 0.32494 | 0.0 | 82.24 Neigh | 0.019719 | 0.019719 | 0.019719 | 0.0 | 4.99 Comm | 0.012561 | 0.012561 | 0.012561 | 0.0 | 3.18 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.12 Other | | 0.03733 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 389885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389885 -330.3144 -330.3144 255.1567 -69.027724 121.75986 712.73798 -330.3144 0 389900 -330.31778 -330.31778 61.184273 93.083899 -53.464787 143.93371 -330.31778 0 390000 -330.31819 -330.31819 -5.5565547 -7.0221836 -4.6028038 -5.0446768 -330.31819 0 390100 -330.31819 -330.31819 -0.01659239 -0.11784262 0.052334631 0.015730822 -330.31819 0 390200 -330.31819 -330.31819 0.18065728 0.27638184 0.2172228 0.048367209 -330.31819 0 390300 -330.31819 -330.31819 0.0032227186 0.0058328709 0.0041275036 -0.00029221858 -330.31819 0 390400 -330.31819 -330.31819 -1.2082361e-05 1.3527483e-05 -6.080313e-06 -4.3694254e-05 -330.31819 0 390500 -330.31819 -330.31819 4.8957209e-08 1.1747708e-06 -1.7247385e-08 -1.0106517e-06 -330.31819 0 390597 -330.31819 -330.31819 -4.8960989e-08 2.5650889e-07 -3.2905303e-07 -7.4338823e-08 -330.31819 0 Loop time of 0.715665 on 1 procs for 712 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 = -330.314398529 -330.318194176 -330.318194176 Force two-norm initial, final = 0.935847 5.26638e-10 Force max component initial, final = 0.882939 4.0767e-10 Final line search alpha, max atom move = 1 4.0767e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59328 | 0.59328 | 0.59328 | 0.0 | 82.90 Neigh | 0.035456 | 0.035456 | 0.035456 | 0.0 | 4.95 Comm | 0.030973 | 0.030973 | 0.030973 | 0.0 | 4.33 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.05514 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 390597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390597 -330.26161 -330.26161 288.41873 -98.938525 138.13236 826.06237 -330.26161 0 390600 -330.2623 -330.2623 423.28785 374.69232 267.10734 628.0639 -330.2623 0 390700 -330.26648 -330.26648 12.711887 4.8715617 16.953488 16.310613 -330.26648 0 390800 -330.26649 -330.26649 -1.8756816 -1.9949146 -3.94456 0.31242975 -330.26649 0 390900 -330.26649 -330.26649 -0.0095818321 -0.037620584 0.0031602715 0.0057148165 -330.26649 0 391000 -330.26649 -330.26649 -0.0040255229 -0.00416162 -0.0047684321 -0.0031465164 -330.26649 0 391014 -330.26649 -330.26649 -0.0041402161 -0.011656435 -0.0037924542 0.0030282411 -330.26649 0 Loop time of 0.514003 on 1 procs for 417 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261612451 -330.266490789 -330.266490789 Force two-norm initial, final = 1.08639 1.86885e-05 Force max component initial, final = 1.0235 1.44494e-05 Final line search alpha, max atom move = 1 1.44494e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42838 | 0.42838 | 0.42838 | 0.0 | 83.34 Neigh | 0.036606 | 0.036606 | 0.036606 | 0.0 | 7.12 Comm | 0.012917 | 0.012917 | 0.012917 | 0.0 | 2.51 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.03558 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 391014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391014 -330.22036 -330.22036 205.21472 51.383337 5.7669262 558.49389 -330.22036 0 391100 -330.2226 -330.2226 -1.8191549 -2.1005123 7.4061271 -10.763079 -330.2226 0 391200 -330.22261 -330.22261 -1.3498995 -0.22741601 -0.68512183 -3.1371606 -330.22261 0 391300 -330.22261 -330.22261 0.012306392 0.11868115 -0.076912063 -0.0048499108 -330.22261 0 391398 -330.22261 -330.22261 0.028828162 -0.052471221 0.03351854 0.10543717 -330.22261 0 Loop time of 0.343519 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220363572 -330.222609025 -330.222609025 Force two-norm initial, final = 0.723743 0.000166045 Force max component initial, final = 0.692117 0.00013065 Final line search alpha, max atom move = 1 0.00013065 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27704 | 0.27704 | 0.27704 | 0.0 | 80.65 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 6.37 Comm | 0.011135 | 0.011135 | 0.011135 | 0.0 | 3.24 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.12 Other | | 0.03299 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391398 -330.15455 -330.15455 307.36192 -105.84532 117.85455 910.07652 -330.15455 0 391400 -330.1551 -330.1551 -15.800638 30.818282 43.009776 -121.22997 -330.1551 0 391500 -330.16011 -330.16011 -3.9614699 0.50170466 -4.4159458 -7.9701685 -330.16011 0 391600 -330.16012 -330.16012 -0.48124697 -1.3381091 0.25878396 -0.36441575 -330.16012 0 391700 -330.16013 -330.16013 0.32751895 0.66244426 0.1975718 0.12254081 -330.16013 0 391800 -330.16013 -330.16013 0.037722377 0.061027624 0.1693298 -0.1171903 -330.16013 0 391900 -330.16013 -330.16013 0.044915989 0.10693976 0.059823551 -0.03201534 -330.16013 0 392000 -330.16013 -330.16013 0.0005299825 0.00090926007 -0.0065109274 0.0071916148 -330.16013 0 392100 -330.16013 -330.16013 0.00055651342 0.00045995981 0.00041534728 0.00079423318 -330.16013 0 392200 -330.16013 -330.16013 6.8804509e-08 3.2386183e-08 1.0893041e-07 6.5096935e-08 -330.16013 0 392237 -330.16013 -330.16013 5.4124441e-09 4.7477882e-09 -1.6554428e-09 1.3144987e-08 -330.16013 0 Loop time of 0.741813 on 1 procs for 839 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 = -330.15455411 -330.16012567 -330.16012567 Force two-norm initial, final = 1.18926 4.76731e-11 Force max component initial, final = 1.12798 1.62892e-11 Final line search alpha, max atom move = 1 1.62892e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58093 | 0.58093 | 0.58093 | 0.0 | 78.31 Neigh | 0.044933 | 0.044933 | 0.044933 | 0.0 | 6.06 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 3.11 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.12 Other | | 0.09187 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 118 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 : 392237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392237 -330.09351 -330.09351 294.83005 -99.246763 115.51724 868.21968 -330.09351 0 392300 -330.09838 -330.09838 -10.20425 0.23709345 -36.187469 5.3376242 -330.09838 0 392400 -330.09845 -330.09845 -2.0137066 0.068906485 -3.0034029 -3.1066236 -330.09845 0 392500 -330.09845 -330.09845 -0.86696178 -0.77903269 -0.1831323 -1.6387203 -330.09845 0 392600 -330.09845 -330.09845 -0.063588617 -0.13027986 0.0010903875 -0.06157638 -330.09845 0 392700 -330.09845 -330.09845 0.26669294 0.23535919 0.45066754 0.1140521 -330.09845 0 392800 -330.09845 -330.09845 0.070454792 0.30232878 -0.10321105 0.012246644 -330.09845 0 392900 -330.09845 -330.09845 0.090617922 0.088195942 0.10703463 0.076623195 -330.09845 0 393000 -330.09845 -330.09845 -0.0018148977 -0.0092306835 0.0040339956 -0.00024800508 -330.09845 0 393100 -330.09845 -330.09845 0.00014264938 0.00013389018 0.00017668431 0.00011737366 -330.09845 0 393200 -330.09845 -330.09845 6.5685817e-08 1.3209061e-07 7.8216143e-08 -1.32493e-08 -330.09845 0 393300 -330.09845 -330.09845 -4.678602e-09 6.8554607e-09 -2.0414271e-08 -4.7699521e-10 -330.09845 0 393354 -330.09845 -330.09845 -6.4686246e-10 -1.1677229e-09 -3.9965001e-09 3.2236356e-09 -330.09845 0 Loop time of 1.10289 on 1 procs for 1117 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 = -330.093513597 -330.098452337 -330.098452337 Force two-norm initial, final = 1.13402 6.8452e-12 Force max component initial, final = 1.07634 4.9553e-12 Final line search alpha, max atom move = 1 4.9553e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91031 | 0.91031 | 0.91031 | 0.0 | 82.54 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 3.52 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 4.02 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.10 Other | | 0.108 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 393354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393354 -330.03778 -330.03778 272.79605 -77.015838 108.24104 787.16296 -330.03778 0 393400 -330.04164 -330.04164 4.8237556 -13.381255 30.681627 -2.8291056 -330.04164 0 393500 -330.04176 -330.04176 0.11579437 -0.5632473 0.44739057 0.46323986 -330.04176 0 393600 -330.04176 -330.04176 -0.14637005 -0.12087841 0.066697794 -0.38492953 -330.04176 0 393700 -330.04176 -330.04176 -0.52734559 -0.48268904 -1.0197489 -0.079598849 -330.04176 0 393800 -330.04176 -330.04176 -0.0054512165 -0.0050651927 -0.010282575 -0.0010058819 -330.04176 0 393900 -330.04176 -330.04176 -0.0014432927 -0.0013136094 -0.0016011759 -0.0014150928 -330.04176 0 394000 -330.04176 -330.04176 -3.3657855e-05 9.3180591e-05 -0.00014237779 -5.1776364e-05 -330.04176 0 394100 -330.04176 -330.04176 8.3038497e-09 1.1987564e-07 -3.6468779e-08 -5.8495314e-08 -330.04176 0 394182 -330.04176 -330.04176 2.6204991e-09 2.7963849e-09 8.1323418e-09 -3.0672295e-09 -330.04176 0 Loop time of 0.848372 on 1 procs for 828 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 = -330.037784031 -330.041760322 -330.041760322 Force two-norm initial, final = 1.02633 4.58158e-11 Force max component initial, final = 0.97606 1.12926e-11 Final line search alpha, max atom move = 1 1.12926e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.716 | 0.716 | 0.716 | 0.0 | 84.40 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 3.82 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 2.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.10 Other | | 0.07749 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 394182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394182 -329.99004 -329.99004 238.1643 -54.970421 94.597718 674.86561 -329.99004 0 394200 -329.99274 -329.99274 -7.5051797 -5.3167948 3.0310805 -20.229825 -329.99274 0 394300 -329.99292 -329.99292 10.804974 9.1288809 13.21739 10.068651 -329.99292 0 394400 -329.99292 -329.99292 -0.47223634 0.040958849 -0.73427346 -0.72339441 -329.99292 0 394500 -329.99292 -329.99292 -0.51285166 -1.0310224 -0.046915364 -0.46061718 -329.99292 0 394600 -329.99292 -329.99292 0.058495592 -0.23443908 0.51122157 -0.10129571 -329.99292 0 394700 -329.99292 -329.99292 0.013601016 -0.015108975 -0.013323516 0.069235539 -329.99292 0 394800 -329.99292 -329.99292 0.07178956 0.035801862 0.10866883 0.070897983 -329.99292 0 394864 -329.99292 -329.99292 0.058779201 0.078349801 0.050033481 0.047954321 -329.99292 0 Loop time of 1.02496 on 1 procs for 682 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 = -329.990042273 -329.99291996 -329.99291996 Force two-norm initial, final = 0.87838 0.000137737 Force max component initial, final = 0.83699 9.72014e-05 Final line search alpha, max atom move = 1 9.72014e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80419 | 0.80419 | 0.80419 | 0.0 | 78.46 Neigh | 0.039684 | 0.039684 | 0.039684 | 0.0 | 3.87 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 4.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.016821 | 0.016821 | 0.016821 | 0.0 | 1.64 Other | | 0.1199 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394864 -329.95167 -329.95167 192.21001 -38.81015 74.810703 540.62949 -329.95167 0 394900 -329.95344 -329.95344 -6.1707922 8.8308585 2.9999839 -30.343219 -329.95344 0 395000 -329.95349 -329.95349 1.2146233 3.885018 2.5293495 -2.7704977 -329.95349 0 395100 -329.95349 -329.95349 2.4078422 3.2600182 4.3393888 -0.37588037 -329.95349 0 395200 -329.95349 -329.95349 0.74274896 1.4614794 0.75527572 0.01149171 -329.95349 0 395300 -329.95349 -329.95349 -0.088038532 -0.12315155 -0.21989548 0.078931437 -329.95349 0 395400 -329.95349 -329.95349 -0.027152346 0.0022915824 0.10799314 -0.19174176 -329.95349 0 395500 -329.95349 -329.95349 0.18167514 0.15666997 0.14246923 0.24588622 -329.95349 0 395583 -329.95349 -329.95349 0.026575807 0.034494583 0.015602037 0.029630801 -329.95349 0 Loop time of 0.689508 on 1 procs for 719 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951667036 -329.953491146 -329.953491146 Force two-norm initial, final = 0.702438 6.91537e-05 Force max component initial, final = 0.670633 4.27995e-05 Final line search alpha, max atom move = 1 4.27995e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53215 | 0.53215 | 0.53215 | 0.0 | 77.18 Neigh | 0.068495 | 0.068495 | 0.068495 | 0.0 | 9.93 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 2.37 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.07177 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 395583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395583 -329.92338 -329.92338 143.7245 -17.45025 52.74351 395.88025 -329.92338 0 395600 -329.92424 -329.92424 -15.642978 -12.2668 -38.903627 4.2414913 -329.92424 0 395700 -329.92434 -329.92434 2.5761222 4.223941 0.48100319 3.0234223 -329.92434 0 395800 -329.92434 -329.92434 -0.93301248 -0.3266049 -2.2211136 -0.25131889 -329.92434 0 395900 -329.92434 -329.92434 0.76710592 0.83827402 1.29636 0.16668374 -329.92434 0 396000 -329.92434 -329.92434 -0.0027800899 -0.00062982654 -0.0071247525 -0.00058569063 -329.92434 0 396100 -329.92434 -329.92434 -0.005115794 -0.0051420283 -0.005460051 -0.0047453029 -329.92434 0 396200 -329.92434 -329.92434 -4.4152423e-05 -5.1266854e-05 -3.5261752e-05 -4.5928662e-05 -329.92434 0 396242 -329.92434 -329.92434 -1.4801558e-06 -2.8331984e-06 -2.8923384e-06 1.2850693e-06 -329.92434 0 Loop time of 0.485073 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.923376884 -329.924344097 -329.924344097 Force two-norm initial, final = 0.512758 5.36715e-09 Force max component initial, final = 0.491154 3.58885e-09 Final line search alpha, max atom move = 1 3.58885e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40177 | 0.40177 | 0.40177 | 0.0 | 82.83 Neigh | 0.022696 | 0.022696 | 0.022696 | 0.0 | 4.68 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 3.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.12 Other | | 0.04476 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 396242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396242 -329.90596 -329.90596 93.480213 4.5045562 31.395472 244.54061 -329.90596 0 396300 -329.90632 -329.90632 -2.3285997 -6.5653909 0.56168565 -0.98209375 -329.90632 0 396400 -329.90632 -329.90632 -0.51991263 -0.49900521 -0.79667145 -0.26406122 -329.90632 0 396500 -329.90632 -329.90632 -0.23035632 0.16507013 -0.30278943 -0.55334965 -329.90632 0 396600 -329.90632 -329.90632 -0.042135378 0.024325631 -0.055641743 -0.095090023 -329.90632 0 396700 -329.90632 -329.90632 0.024948907 0.029188275 0.012139903 0.033518544 -329.90632 0 396800 -329.90632 -329.90632 -0.00020599342 0.0012286411 -0.0013049383 -0.00054168307 -329.90632 0 396900 -329.90632 -329.90632 -5.3211201e-05 -4.9307308e-05 -6.8956626e-05 -4.1369667e-05 -329.90632 0 397000 -329.90632 -329.90632 -2.0987102e-06 -1.896799e-06 -1.9379764e-06 -2.4613552e-06 -329.90632 0 397055 -329.90632 -329.90632 9.809135e-09 2.3129044e-09 3.6039886e-08 -8.925385e-09 -329.90632 0 Loop time of 0.776915 on 1 procs for 813 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90595912 -329.906324675 -329.906324675 Force two-norm initial, final = 0.315896 4.97428e-11 Force max component initial, final = 0.30343 4.47229e-11 Final line search alpha, max atom move = 1 4.47229e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64661 | 0.64661 | 0.64661 | 0.0 | 83.23 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 1.86 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.0967 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397055 -329.90009 -329.90009 33.765199 5.9291568 10.746119 84.620322 -329.90009 0 397100 -329.90014 -329.90014 1.0429774 -0.99990052 1.3496144 2.7792183 -329.90014 0 397200 -329.90014 -329.90014 -0.24109995 0.082871443 -0.28674142 -0.51942986 -329.90014 0 397300 -329.90014 -329.90014 -0.3670291 -0.80452672 -0.23902427 -0.057536302 -329.90014 0 397400 -329.90014 -329.90014 -0.15884875 0.022818808 -0.20250651 -0.29685854 -329.90014 0 397500 -329.90014 -329.90014 -0.059171425 -0.070791453 -0.057937656 -0.048785166 -329.90014 0 397600 -329.90014 -329.90014 1.5650378e-05 -0.00024017817 0.0034152324 -0.0031281031 -329.90014 0 397700 -329.90014 -329.90014 -7.9701141e-06 -1.3615514e-05 -5.7356263e-05 4.7061435e-05 -329.90014 0 397800 -329.90014 -329.90014 1.0041879e-06 -2.8701401e-07 2.2469287e-06 1.052649e-06 -329.90014 0 397900 -329.90014 -329.90014 4.2064735e-09 -6.1583622e-09 4.0550206e-08 -2.1772424e-08 -329.90014 0 397914 -329.90014 -329.90014 1.2382168e-08 2.3957759e-09 2.1852599e-08 1.2898129e-08 -329.90014 0 Loop time of 0.752634 on 1 procs for 859 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.900091383 -329.900140707 -329.900140707 Force two-norm initial, final = 0.10965 3.81691e-11 Force max component initial, final = 0.105007 2.71182e-11 Final line search alpha, max atom move = 1 2.71182e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 87.12 Neigh | 0.0084131 | 0.0084131 | 0.0084131 | 0.0 | 1.12 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 2.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.12 Other | | 0.06703 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 397914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397914 -329.90591 -329.90591 -31.179061 -5.8139384 -9.7325774 -77.990666 -329.90591 0 398000 -329.90597 -329.90597 0.57510635 0.86215027 -0.1691317 1.0323005 -329.90597 0 398100 -329.90597 -329.90597 0.39850042 0.89535037 0.34073989 -0.04058901 -329.90597 0 398200 -329.90597 -329.90597 0.24547521 -0.20984477 0.76103094 0.18523945 -329.90597 0 398300 -329.90597 -329.90597 0.34254433 1.7632005 -0.61090589 -0.12466166 -329.90597 0 398400 -329.90597 -329.90597 0.007669212 0.085317674 -0.044416232 -0.017893807 -329.90597 0 398500 -329.90597 -329.90597 0.0022078901 0.0030017682 0.00074906288 0.0028728393 -329.90597 0 398560 -329.90597 -329.90597 6.5713343e-05 3.1011985e-05 0.00011996072 4.6167321e-05 -329.90597 0 Loop time of 0.509641 on 1 procs for 646 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 = -329.905908487 -329.905974271 -329.905974271 Force two-norm initial, final = 0.103864 1.7764e-07 Force max component initial, final = 0.0967828 1.48861e-07 Final line search alpha, max atom move = 1 1.48861e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44358 | 0.44358 | 0.44358 | 0.0 | 87.04 Neigh | 0.0057256 | 0.0057256 | 0.0057256 | 0.0 | 1.12 Comm | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.74 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04567 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 398560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398560 -329.92299 -329.92299 -88.203456 -1.7532434 -30.288419 -232.56871 -329.92299 0 398600 -329.92338 -329.92338 10.024565 3.5851197 15.97734 10.511234 -329.92338 0 398700 -329.9234 -329.9234 0.97208993 0.39469547 1.7195348 0.80203949 -329.9234 0 398800 -329.9234 -329.9234 0.29171316 0.37768007 0.99130803 -0.49384863 -329.9234 0 398900 -329.9234 -329.9234 0.079558659 0.035352838 0.06623731 0.13708583 -329.9234 0 399000 -329.9234 -329.9234 -0.17943278 -0.1961948 -0.16696531 -0.17513823 -329.9234 0 399100 -329.9234 -329.9234 -0.00077119715 -0.0019867118 -0.00017644949 -0.00015043018 -329.9234 0 399114 -329.9234 -329.9234 0.00070381571 -0.00017302576 0.0011231442 0.0011613287 -329.9234 0 Loop time of 0.404635 on 1 procs for 554 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922992027 -329.923396807 -329.923396807 Force two-norm initial, final = 0.302902 2.04863e-06 Force max component initial, final = 0.288599 1.44113e-06 Final line search alpha, max atom move = 1 1.44113e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33927 | 0.33927 | 0.33927 | 0.0 | 83.85 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 3.70 Comm | 0.012483 | 0.012483 | 0.012483 | 0.0 | 3.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03732 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 399114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399114 -329.9506 -329.9506 -137.35292 17.181155 -51.384937 -377.85499 -329.9506 0 399200 -329.95162 -329.95162 2.6466029 2.7528228 2.0942285 3.0927575 -329.95162 0 399300 -329.95162 -329.95162 0.23918248 0.20205397 0.22118495 0.29430852 -329.95162 0 399400 -329.95162 -329.95162 0.067266434 0.039324499 0.086833035 0.075641769 -329.95162 0 399500 -329.95162 -329.95162 0.015181299 -0.0074807192 0.038053893 0.014970723 -329.95162 0 399600 -329.95162 -329.95162 -1.390082e-06 9.3362279e-06 -1.4074642e-05 5.6816837e-07 -329.95162 0 399662 -329.95162 -329.95162 3.4573139e-07 -2.1954111e-07 1.7073691e-06 -4.5063384e-07 -329.95162 0 Loop time of 0.579215 on 1 procs for 548 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950602787 -329.951623636 -329.951623636 Force two-norm initial, final = 0.49138 5.8629e-09 Force max component initial, final = 0.468851 2.11829e-09 Final line search alpha, max atom move = 1 2.11829e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5087 | 0.5087 | 0.5087 | 0.0 | 87.83 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 2.92 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 2.24 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.03999 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 399662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399662 -329.9881 -329.9881 -186.67514 30.272083 -72.509696 -517.7878 -329.9881 0 399700 -329.98991 -329.98991 0.81177224 -7.3237503 2.6452401 7.113827 -329.98991 0 399800 -329.98999 -329.98999 -3.5322115 -8.227334 -2.0853523 -0.28394821 -329.98999 0 399900 -329.98999 -329.98999 -1.0737509 -1.0026526 -1.0624023 -1.1561978 -329.98999 0 400000 -329.98999 -329.98999 -0.8484272 -0.79261854 -0.53287731 -1.2197857 -329.98999 0 400081 -329.98999 -329.98999 -0.0060126965 -0.0027656453 -0.010387323 -0.0048851209 -329.98999 0 Loop time of 0.357495 on 1 procs for 419 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98809612 -329.989994735 -329.989994735 Force two-norm initial, final = 0.673046 1.86095e-05 Force max component initial, final = 0.642405 1.28853e-05 Final line search alpha, max atom move = 1 1.28853e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28335 | 0.28335 | 0.28335 | 0.0 | 79.26 Neigh | 0.031172 | 0.031172 | 0.031172 | 0.0 | 8.72 Comm | 0.011471 | 0.011471 | 0.011471 | 0.0 | 3.21 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.11 Other | | 0.03105 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 400081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400081 -330.03498 -330.03498 -233.05884 38.524116 -90.237118 -647.46351 -330.03498 0 400100 -330.03771 -330.03771 24.532181 15.667945 37.706851 20.221749 -330.03771 0 400200 -330.03795 -330.03795 -16.4123 -3.1092858 -31.942862 -14.184752 -330.03795 0 400300 -330.03795 -330.03795 2.0406835 1.4000077 1.8884815 2.8335614 -330.03795 0 400400 -330.03795 -330.03795 1.5350097 1.42413 0.81616858 2.3647306 -330.03795 0 400500 -330.03795 -330.03795 -0.086052507 0.5434437 -0.40806731 -0.39353391 -330.03795 0 400600 -330.03795 -330.03795 -0.052817483 -0.1394513 -0.048470706 0.029469557 -330.03795 0 400637 -330.03795 -330.03795 -0.033711334 -0.06749931 -0.027389851 -0.0062448417 -330.03795 0 Loop time of 0.613823 on 1 procs for 556 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034975901 -330.037954128 -330.037954128 Force two-norm initial, final = 0.840678 0.000112686 Force max component initial, final = 0.803157 8.37042e-05 Final line search alpha, max atom move = 1 8.37042e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47565 | 0.47565 | 0.47565 | 0.0 | 77.49 Neigh | 0.06636 | 0.06636 | 0.06636 | 0.0 | 10.81 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 2.51 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05572 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 400637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400637 -330.09015 -330.09015 -265.95022 55.414482 -100.95188 -752.31325 -330.09015 0 400700 -330.09412 -330.09412 -1.0925684 2.0480855 -10.016158 4.6903672 -330.09412 0 400800 -330.09423 -330.09423 0.59409458 -0.14308331 0.9176691 1.007698 -330.09423 0 400900 -330.09423 -330.09423 -0.26061461 -0.39410676 -0.13322013 -0.25451695 -330.09423 0 401000 -330.09423 -330.09423 -0.034509723 -0.037160926 0.0044210767 -0.070789321 -330.09423 0 401100 -330.09423 -330.09423 -0.65602484 -0.76522558 -0.22067869 -0.98217024 -330.09423 0 401200 -330.09423 -330.09423 -0.36063733 -0.34749776 -0.46366819 -0.27074603 -330.09423 0 401300 -330.09423 -330.09423 -0.083267033 -0.063571991 -0.11720985 -0.069019258 -330.09423 0 401399 -330.09423 -330.09423 0.006289083 -0.0038638453 0.022215368 0.00051572571 -330.09423 0 Loop time of 0.771185 on 1 procs for 762 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09014757 -330.094229567 -330.094229567 Force two-norm initial, final = 0.976469 4.25714e-05 Force max component initial, final = 0.933028 2.7546e-05 Final line search alpha, max atom move = 1 2.7546e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62665 | 0.62665 | 0.62665 | 0.0 | 81.26 Neigh | 0.028209 | 0.028209 | 0.028209 | 0.0 | 3.66 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 2.35 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.09734 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 401399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401399 -330.15115 -330.15115 -282.06991 76.031375 -105.12807 -817.11303 -330.15115 0 401400 -330.15143 -330.15143 251.7225 415.35652 312.76544 27.045555 -330.15143 0 401500 -330.15607 -330.15607 -0.97755968 -2.0287101 -3.1118969 2.207928 -330.15607 0 401600 -330.15611 -330.15611 1.0927322 1.9249787 -0.25578549 1.6090033 -330.15611 0 401700 -330.15611 -330.15611 -0.010400889 -0.0075575714 -0.0096506147 -0.013994482 -330.15611 0 401800 -330.15611 -330.15611 7.3729289e-05 5.6914642e-05 8.8879281e-05 7.5393944e-05 -330.15611 0 401817 -330.15611 -330.15611 -4.4279622e-08 -1.9666172e-05 2.0331543e-05 -7.9821031e-07 -330.15611 0 Loop time of 0.305052 on 1 procs for 418 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151147699 -330.156114615 -330.156114615 Force two-norm initial, final = 1.06159 3.58641e-08 Force max component initial, final = 1.01316 2.52044e-08 Final line search alpha, max atom move = 1 2.52044e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24437 | 0.24437 | 0.24437 | 0.0 | 80.11 Neigh | 0.024384 | 0.024384 | 0.024384 | 0.0 | 7.99 Comm | 0.0098422 | 0.0098422 | 0.0098422 | 0.0 | 3.23 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.11 Other | | 0.02604 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 401817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401817 -330.21391 -330.21391 -282.3041 86.989418 -104.69012 -829.21159 -330.21391 0 401900 -330.21924 -330.21924 -3.0294654 -10.636022 9.6089794 -8.0613539 -330.21924 0 402000 -330.21929 -330.21929 0.11039375 0.29600802 1.0809061 -1.0457329 -330.21929 0 402100 -330.21929 -330.21929 0.0094557276 0.73153495 0.17408445 -0.87725222 -330.21929 0 402200 -330.21929 -330.21929 0.0075244535 0.091196658 -0.13429408 0.065670785 -330.21929 0 402300 -330.21929 -330.21929 0.017434209 -0.036592874 -0.19091445 0.27980995 -330.21929 0 402328 -330.21929 -330.21929 0.018854357 0.065528855 0.047338329 -0.056304114 -330.21929 0 Loop time of 0.466472 on 1 procs for 511 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 = -330.213905331 -330.219288557 -330.219288557 Force two-norm initial, final = 1.07917 0.000126879 Force max component initial, final = 1.02791 8.11909e-05 Final line search alpha, max atom move = 1 8.11909e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38422 | 0.38422 | 0.38422 | 0.0 | 82.37 Neigh | 0.024667 | 0.024667 | 0.024667 | 0.0 | 5.29 Comm | 0.012557 | 0.012557 | 0.012557 | 0.0 | 2.69 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.04448 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 402328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402328 -330.27274 -330.27274 -264.22556 84.4294 -98.689753 -778.41634 -330.27274 0 402400 -330.27775 -330.27775 -7.9749527 -3.6423725 -13.998276 -6.2842093 -330.27775 0 402500 -330.27783 -330.27783 -0.85461076 -0.4096459 -1.1974145 -0.95677184 -330.27783 0 402600 -330.27783 -330.27783 0.66225718 0.72272343 0.52395372 0.74009439 -330.27783 0 402700 -330.27783 -330.27783 0.075295548 -0.12817113 0.14746396 0.20659382 -330.27783 0 402779 -330.27783 -330.27783 0.0015091516 0.0011674813 -0.00013663101 0.0034966044 -330.27783 0 Loop time of 0.372743 on 1 procs for 451 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 = -330.272736422 -330.277830723 -330.277830723 Force two-norm initial, final = 1.01495 1.23263e-05 Force max component initial, final = 0.964717 4.33442e-06 Final line search alpha, max atom move = 1 4.33442e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29601 | 0.29601 | 0.29601 | 0.0 | 79.41 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 8.09 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 3.31 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.11 Other | | 0.03375 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 402779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402779 -330.32053 -330.32053 -221.55287 71.055817 -84.682809 -651.03162 -330.32053 0 402800 -330.32413 -330.32413 -7.7735221 52.947898 24.715792 -100.98426 -330.32413 0 402900 -330.32445 -330.32445 7.3884171 -2.1459565 7.9143643 16.396843 -330.32445 0 403000 -330.32445 -330.32445 0.71503738 0.061697825 0.88998668 1.1934276 -330.32445 0 403100 -330.32445 -330.32445 0.14386798 0.11337061 0.13302462 0.18520871 -330.32445 0 403200 -330.32445 -330.32445 -0.042679159 0.0081061097 -0.059458433 -0.076685153 -330.32445 0 403250 -330.32445 -330.32445 -0.039864088 -0.041198489 -0.035221551 -0.043172223 -330.32445 0 Loop time of 0.44808 on 1 procs for 471 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 = -330.320526901 -330.324452252 -330.324452252 Force two-norm initial, final = 0.850639 0.000117363 Force max component initial, final = 0.806668 5.35041e-05 Final line search alpha, max atom move = 1 5.35041e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37253 | 0.37253 | 0.37253 | 0.0 | 83.14 Neigh | 0.028008 | 0.028008 | 0.028008 | 0.0 | 6.25 Comm | 0.012206 | 0.012206 | 0.012206 | 0.0 | 2.72 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.10 Other | | 0.03476 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 77 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 : 403250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403250 -330.34957 -330.34957 -141.68389 54.918484 -60.181887 -419.78825 -330.34957 0 403300 -330.35139 -330.35139 -4.0777766 -5.2436224 12.366409 -19.356116 -330.35139 0 403400 -330.35148 -330.35148 0.37761547 0.48320187 -6.6418933 7.2915379 -330.35148 0 403500 -330.35149 -330.35149 0.070391425 1.3506925 -0.17043665 -0.96908153 -330.35149 0 403600 -330.35149 -330.35149 0.034421015 -0.059567197 0.05581034 0.1070199 -330.35149 0 403700 -330.35149 -330.35149 -2.1293938e-05 0.00028435338 -0.00037808911 2.9853917e-05 -330.35149 0 403800 -330.35149 -330.35149 1.1082884e-06 5.1649873e-07 2.9931451e-06 -1.8477876e-07 -330.35149 0 403900 -330.35149 -330.35149 7.9911692e-07 8.9055936e-07 8.1624312e-07 6.9054828e-07 -330.35149 0 403986 -330.35149 -330.35149 3.0829242e-09 1.5221893e-09 7.7999323e-09 -7.3349038e-11 -330.35149 0 Loop time of 0.647533 on 1 procs for 736 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 = -330.349566463 -330.351488122 -330.351488122 Force two-norm initial, final = 0.552291 1.17183e-11 Force max component initial, final = 0.520044 9.66197e-12 Final line search alpha, max atom move = 1 9.66197e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52728 | 0.52728 | 0.52728 | 0.0 | 81.43 Neigh | 0.049215 | 0.049215 | 0.049215 | 0.0 | 7.60 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05135 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403986 -330.35354 -330.35354 -1.4112503 56.552888 -23.096772 -37.689867 -330.35354 0 404000 -330.35372 -330.35372 -39.735055 -34.835514 -13.427646 -70.942005 -330.35372 0 404100 -330.35377 -330.35377 0.89140726 4.4295345 -0.97211072 -0.78320203 -330.35377 0 404200 -330.35378 -330.35378 -3.1153247 -3.0560854 -2.4477469 -3.8421418 -330.35378 0 404300 -330.35378 -330.35378 -0.43170348 -0.40114506 -0.29974516 -0.5942202 -330.35378 0 404400 -330.35378 -330.35378 0.10640498 -0.044331133 0.15883722 0.20470887 -330.35378 0 404500 -330.35378 -330.35378 -0.017130085 0.28289354 -0.39559153 0.06130774 -330.35378 0 404600 -330.35378 -330.35378 0.043531543 0.060593583 0.024516337 0.045484711 -330.35378 0 404700 -330.35378 -330.35378 0.098536657 0.16626015 0.062735661 0.066614165 -330.35378 0 404754 -330.35378 -330.35378 0.00036883777 -0.0015174714 0.0028354872 -0.00021150248 -330.35378 0 Loop time of 0.624231 on 1 procs for 768 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 = -330.3535391 -330.353778436 -330.353778436 Force two-norm initial, final = 0.104023 5.02106e-06 Force max component initial, final = 0.0700497 3.51234e-06 Final line search alpha, max atom move = 1 3.51234e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53091 | 0.53091 | 0.53091 | 0.0 | 85.05 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.91 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 2.89 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.05626 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 50 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 : 404754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404754 -330.32853 -330.32853 206.06767 85.260809 22.055199 510.88701 -330.32853 0 404800 -330.33061 -330.33061 -29.655476 -68.768952 -35.574243 15.376767 -330.33061 0 404900 -330.33067 -330.33067 -0.080718713 -0.16451485 -0.019387898 -0.05825339 -330.33067 0 405000 -330.33067 -330.33067 -0.36237622 -0.082873548 -0.36535215 -0.63890297 -330.33067 0 405100 -330.33067 -330.33067 -0.23881807 -0.6431391 -0.30980788 0.23649277 -330.33067 0 405200 -330.33067 -330.33067 0.0011805223 0.018330498 0.0097993261 -0.024588257 -330.33067 0 405300 -330.33067 -330.33067 5.5747437e-05 6.9487035e-05 4.7617748e-05 5.0137528e-05 -330.33067 0 405373 -330.33067 -330.33067 3.3722241e-07 1.7278603e-06 4.2915098e-06 -5.0077029e-06 -330.33067 0 Loop time of 0.626979 on 1 procs for 619 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328529487 -330.330671776 -330.330671776 Force two-norm initial, final = 0.668275 8.56295e-09 Force max component initial, final = 0.632811 6.20213e-09 Final line search alpha, max atom move = 1 6.20213e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54044 | 0.54044 | 0.54044 | 0.0 | 86.20 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 4.06 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 2.45 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.04503 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 405373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405373 -330.28028 -330.28028 310.76869 46.161272 46.490869 839.65393 -330.28028 0 405400 -330.28514 -330.28514 -34.431222 -38.686496 24.313555 -88.920724 -330.28514 0 405500 -330.2854 -330.2854 0.32069168 -2.424004 -4.6287519 8.0148309 -330.2854 0 405600 -330.2854 -330.2854 1.1745639 0.46346009 0.6919918 2.3682397 -330.2854 0 405700 -330.2854 -330.2854 0.69316718 0.51307986 -0.30541836 1.87184 -330.2854 0 405800 -330.2854 -330.2854 -0.061428303 -0.10956138 0.0814189 -0.15614243 -330.2854 0 405900 -330.2854 -330.2854 -0.00032451653 -0.0021353269 0.0018970679 -0.00073529051 -330.2854 0 406000 -330.2854 -330.2854 -0.0001975561 -0.00017874423 -0.00018721521 -0.00022670885 -330.2854 0 406100 -330.2854 -330.2854 -5.1228826e-07 -2.3870509e-06 1.1310829e-06 -2.8089676e-07 -330.2854 0 406153 -330.2854 -330.2854 -2.2919268e-10 -1.5471308e-08 -2.7246163e-08 4.2029893e-08 -330.2854 0 Loop time of 0.636582 on 1 procs for 780 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 = -330.280283885 -330.285404887 -330.285404887 Force two-norm initial, final = 1.08522 8.70171e-11 Force max component initial, final = 1.04021 5.20588e-11 Final line search alpha, max atom move = 1 5.20588e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50219 | 0.50219 | 0.50219 | 0.0 | 78.89 Neigh | 0.044957 | 0.044957 | 0.044957 | 0.0 | 7.06 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 3.07 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.11 Other | | 0.069 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 406153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406153 -330.21779 -330.21779 346.76949 -14.206203 58.538484 995.97619 -330.21779 0 406200 -330.22449 -330.22449 -4.9093118 -2.9540971 -18.119813 6.3459752 -330.22449 0 406300 -330.22464 -330.22464 0.3549747 2.0891238 -0.93530006 -0.088899664 -330.22464 0 406400 -330.22464 -330.22464 -0.94163755 -1.1390462 -0.63290383 -1.0529627 -330.22464 0 406500 -330.22464 -330.22464 -1.2843795 -1.7641822 -1.267153 -0.82180349 -330.22464 0 406600 -330.22464 -330.22464 0.0032740462 0.019306731 0.016906729 -0.026391321 -330.22464 0 406661 -330.22464 -330.22464 0.056572797 -0.0071375161 0.058696682 0.11815923 -330.22464 0 Loop time of 0.39455 on 1 procs for 508 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 = -330.217785712 -330.224644681 -330.224644681 Force two-norm initial, final = 1.28582 0.000170183 Force max component initial, final = 1.23414 0.00014638 Final line search alpha, max atom move = 1 0.00014638 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 81.77 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 7.33 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 2.95 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.11 Other | | 0.03088 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 406661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406661 -330.14811 -330.14811 353.28364 -60.583176 66.005571 1054.4285 -330.14811 0 406700 -330.15525 -330.15525 -25.157216 -64.581881 -0.85129857 -10.038468 -330.15525 0 406800 -330.15552 -330.15552 -3.4199376 -3.9258645 -5.10153 -1.2324181 -330.15552 0 406900 -330.15552 -330.15552 0.20075861 0.91107423 -0.94797475 0.63917635 -330.15552 0 407000 -330.15552 -330.15552 -0.02862035 -0.1374633 0.1478432 -0.096240945 -330.15552 0 407100 -330.15552 -330.15552 0.023273804 -0.044006819 0.08671944 0.02710879 -330.15552 0 407200 -330.15552 -330.15552 -2.0678425e-05 0.0008213476 0.00045509499 -0.0013384779 -330.15552 0 407300 -330.15552 -330.15552 -7.8263829e-08 -2.0157586e-06 -1.1329814e-06 2.9139485e-06 -330.15552 0 407400 -330.15552 -330.15552 -2.0689471e-08 1.4484449e-07 -1.75646e-09 -2.0515644e-07 -330.15552 0 407429 -330.15552 -330.15552 2.1994971e-09 -2.8324607e-09 -1.4482696e-09 1.0879222e-08 -330.15552 0 Loop time of 0.656111 on 1 procs for 768 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 = -330.148112403 -330.15552252 -330.15552252 Force two-norm initial, final = 1.36303 3.2319e-11 Force max component initial, final = 1.30688 1.34808e-11 Final line search alpha, max atom move = 1 1.34808e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55236 | 0.55236 | 0.55236 | 0.0 | 84.19 Neigh | 0.032328 | 0.032328 | 0.032328 | 0.0 | 4.93 Comm | 0.018128 | 0.018128 | 0.018128 | 0.0 | 2.76 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.05247 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407429 -330.07717 -330.07717 346.51461 -81.7075 71.945249 1049.3061 -330.07717 0 407500 -330.08421 -330.08421 -14.234467 -3.2692413 -33.398645 -6.0355134 -330.08421 0 407600 -330.08427 -330.08427 1.4957596 1.346067 1.6383628 1.5028489 -330.08427 0 407700 -330.08427 -330.08427 0.76101016 0.73329868 0.72254439 0.82718741 -330.08427 0 407800 -330.08427 -330.08427 -0.59857995 -0.71467851 -0.37931644 -0.70174489 -330.08427 0 407900 -330.08427 -330.08427 -0.013201064 -0.002039098 -0.041055835 0.0034917416 -330.08427 0 408000 -330.08427 -330.08427 -0.0019850259 0.0029299227 -0.004206459 -0.0046785415 -330.08427 0 408080 -330.08427 -330.08427 -0.031777573 -0.033564682 -0.029991959 -0.031776077 -330.08427 0 Loop time of 0.520252 on 1 procs for 651 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 = -330.077168025 -330.084272978 -330.084272978 Force two-norm initial, final = 1.35766 6.85963e-05 Force max component initial, final = 1.30086 4.16319e-05 Final line search alpha, max atom move = 1 4.16319e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42877 | 0.42877 | 0.42877 | 0.0 | 82.42 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 4.97 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 3.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.04853 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 408080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408080 -330.00968 -330.00968 332.25173 -78.113165 76.95048 997.91787 -330.00968 0 408100 -330.01548 -330.01548 6.8763541 24.059754 -2.234747 -1.1959444 -330.01548 0 408200 -330.01592 -330.01592 2.0534949 4.2315681 -2.2414094 4.170326 -330.01592 0 408300 -330.01592 -330.01592 0.74266545 0.62599518 0.77719747 0.82480371 -330.01592 0 408400 -330.01592 -330.01592 0.97135215 -0.61533755 1.6916636 1.8377305 -330.01592 0 408500 -330.01592 -330.01592 -0.12503351 -0.35212602 1.0885423 -1.1115169 -330.01592 0 408600 -330.01592 -330.01592 0.068195798 0.1399922 0.050303507 0.014291683 -330.01592 0 408700 -330.01592 -330.01592 -0.0043201903 0.054495112 -0.091562188 0.024106505 -330.01592 0 408800 -330.01592 -330.01592 -0.00026149617 -0.00048841183 -0.0018195961 0.0015235194 -330.01592 0 408900 -330.01592 -330.01592 1.4582491e-07 1.6025596e-07 1.5252656e-07 1.2469223e-07 -330.01592 0 408960 -330.01592 -330.01592 7.6211264e-09 8.0605524e-09 9.75218e-09 5.0506469e-09 -330.01592 0 Loop time of 0.724702 on 1 procs for 880 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 = -330.009677557 -330.015923 -330.015923 Force two-norm initial, final = 1.29083 2.39535e-11 Force max component initial, final = 1.23746 1.20958e-11 Final line search alpha, max atom move = 1 1.20958e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60987 | 0.60987 | 0.60987 | 0.0 | 84.16 Neigh | 0.025052 | 0.025052 | 0.025052 | 0.0 | 3.46 Comm | 0.020428 | 0.020428 | 0.020428 | 0.0 | 2.82 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06841 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 408960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408960 -329.94914 -329.94914 308.51439 -61.717047 78.773318 908.4869 -329.94914 0 409000 -329.95403 -329.95403 -48.592348 -93.927982 -6.3873945 -45.461666 -329.95403 0 409100 -329.95419 -329.95419 -1.373488 13.064154 -5.4341741 -11.750444 -329.95419 0 409200 -329.95419 -329.95419 0.91276976 0.5655245 -0.27224539 2.4450302 -329.95419 0 409300 -329.9542 -329.9542 0.21069088 0.59938678 0.04492123 -0.012235368 -329.9542 0 409400 -329.9542 -329.9542 0.13970741 0.18206185 0.091457412 0.14560296 -329.9542 0 409500 -329.9542 -329.9542 0.014246713 0.034148404 0.0057183462 0.0028733889 -329.9542 0 409600 -329.9542 -329.9542 0.10644182 0.17261604 0.076765721 0.069943684 -329.9542 0 409700 -329.9542 -329.9542 0.00016488444 -0.0039919795 0.0039485355 0.00053809728 -329.9542 0 409800 -329.9542 -329.9542 1.4039205e-07 8.3589364e-07 3.1935263e-07 -7.3407013e-07 -329.9542 0 409900 -329.9542 -329.9542 6.4731327e-08 -1.503691e-08 -1.5036266e-07 3.5959355e-07 -329.9542 0 410000 -329.9542 -329.9542 1.7173263e-08 3.0646697e-08 1.5445437e-08 5.4276543e-09 -329.9542 0 410035 -329.9542 -329.9542 1.0523398e-08 1.0685997e-08 1.0197779e-08 1.0686418e-08 -329.9542 0 Loop time of 0.989492 on 1 procs for 1075 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 = -329.94913813 -329.954195335 -329.954195335 Force two-norm initial, final = 1.17417 2.66421e-11 Force max component initial, final = 1.12685 1.32598e-11 Final line search alpha, max atom move = 1 1.32598e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8004 | 0.8004 | 0.8004 | 0.0 | 80.89 Neigh | 0.030013 | 0.030013 | 0.030013 | 0.0 | 3.03 Comm | 0.048474 | 0.048474 | 0.048474 | 0.0 | 4.90 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.10 Other | | 0.1094 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 410035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410035 -329.89759 -329.89759 269.36864 -51.314729 73.23851 786.18213 -329.89759 0 410100 -329.90126 -329.90126 16.376805 -13.041871 35.724157 26.448129 -329.90126 0 410200 -329.90131 -329.90131 0.4805049 0.61742945 0.63751529 0.18656995 -329.90131 0 410300 -329.90131 -329.90131 0.4645817 0.73112799 -0.21721985 0.87983696 -329.90131 0 410400 -329.90131 -329.90131 0.049474183 0.054500379 0.046777321 0.047144849 -329.90131 0 410500 -329.90131 -329.90131 0.00097961565 0.0020151376 0.0025677965 -0.0016440871 -329.90131 0 410600 -329.90131 -329.90131 0.0067075416 0.0084044583 0.012824817 -0.0011066504 -329.90131 0 410700 -329.90131 -329.90131 0.00030721257 0.00038450327 0.00019808916 0.00033904527 -329.90131 0 410800 -329.90131 -329.90131 -3.8951836e-07 -1.9040983e-08 -7.4979746e-07 -3.9971665e-07 -329.90131 0 410900 -329.90131 -329.90131 -7.4587907e-09 -6.1287506e-09 -9.9819365e-09 -6.2656849e-09 -329.90131 0 410959 -329.90131 -329.90131 5.4006836e-09 5.8836679e-09 -1.1745964e-09 1.1492979e-08 -329.90131 0 Loop time of 0.857464 on 1 procs for 924 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.89759003 -329.901310139 -329.901310139 Force two-norm initial, final = 1.01564 1.65471e-11 Force max component initial, final = 0.975385 1.42574e-11 Final line search alpha, max atom move = 1 1.42574e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71077 | 0.71077 | 0.71077 | 0.0 | 82.89 Neigh | 0.026752 | 0.026752 | 0.026752 | 0.0 | 3.12 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 2.52 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.09737 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 410959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410959 -329.8557 -329.8557 218.30055 -46.862964 60.744961 641.01966 -329.8557 0 411000 -329.85806 -329.85806 -10.843087 -20.389186 -1.6421314 -10.497943 -329.85806 0 411100 -329.85814 -329.85814 1.7216669 -0.91539136 4.0327308 2.0476613 -329.85814 0 411200 -329.85814 -329.85814 0.48844898 1.1764164 1.6644184 -1.3754879 -329.85814 0 411300 -329.85814 -329.85814 0.25887567 0.61868572 0.013367831 0.14457346 -329.85814 0 411400 -329.85814 -329.85814 -0.029416223 -0.19568665 0.12438714 -0.016949157 -329.85814 0 411500 -329.85814 -329.85814 3.0195819e-05 -0.0051951277 0.0053944627 -0.00010874751 -329.85814 0 411510 -329.85814 -329.85814 0.016870205 0.016253382 0.023118526 0.011238708 -329.85814 0 Loop time of 0.54532 on 1 procs for 551 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.855702231 -329.858144251 -329.858144251 Force two-norm initial, final = 0.828029 4.37018e-05 Force max component initial, final = 0.795464 2.86934e-05 Final line search alpha, max atom move = 1 2.86934e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 80.98 Neigh | 0.040155 | 0.040155 | 0.040155 | 0.0 | 7.36 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 4.60 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.03783 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 411510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411510 -329.82367 -329.82367 167.0543 -30.646646 45.594791 486.21475 -329.82367 0 411600 -329.82504 -329.82504 4.9840523 -23.180503 35.005766 3.1268932 -329.82504 0 411700 -329.82506 -329.82506 0.95571526 2.3323582 0.79161624 -0.25682864 -329.82506 0 411800 -329.82506 -329.82506 0.42123957 0.90778906 0.61643372 -0.26050406 -329.82506 0 411900 -329.82506 -329.82506 -0.088328702 -0.027870396 -0.12093339 -0.11618232 -329.82506 0 412000 -329.82506 -329.82506 -9.8238743e-05 -0.009073298 0.001153231 0.0076253508 -329.82506 0 412100 -329.82506 -329.82506 -0.00056384762 -0.0005175462 -0.00075915523 -0.00041484145 -329.82506 0 412200 -329.82506 -329.82506 -4.5376513e-05 -4.0741697e-05 7.0320325e-05 -0.00016570817 -329.82506 0 Loop time of 0.606434 on 1 procs for 690 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 = -329.823666486 -329.825061687 -329.825061687 Force two-norm initial, final = 0.627211 3.64265e-07 Force max component initial, final = 0.603472 2.0566e-07 Final line search alpha, max atom move = 1 2.0566e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48234 | 0.48234 | 0.48234 | 0.0 | 79.54 Neigh | 0.043702 | 0.043702 | 0.043702 | 0.0 | 7.21 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 2.81 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.06255 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 412200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412200 -329.80202 -329.80202 118.37443 -2.6254066 30.398561 327.35013 -329.80202 0 412300 -329.80264 -329.80264 4.5476243 6.5662204 6.962478 0.11417443 -329.80264 0 412400 -329.80265 -329.80265 0.97147338 1.1449291 0.41797305 1.351518 -329.80265 0 412500 -329.80265 -329.80265 1.5653039 3.4370957 0.44177227 0.81704381 -329.80265 0 412600 -329.80265 -329.80265 1.3047595 2.08951 0.10780517 1.7169634 -329.80265 0 412700 -329.80265 -329.80265 0.24363364 0.33637847 0.0039735807 0.39054888 -329.80265 0 412800 -329.80265 -329.80265 0.039674578 0.040396425 0.011776641 0.066850669 -329.80265 0 412900 -329.80265 -329.80265 0.012924131 0.0091630442 0.0098397343 0.019769613 -329.80265 0 413000 -329.80265 -329.80265 -0.00040714624 -0.00068181008 -8.5696049e-05 -0.00045393259 -329.80265 0 413100 -329.80265 -329.80265 -2.0924813e-06 -2.8791083e-06 -1.4910372e-06 -1.9072985e-06 -329.80265 0 413200 -329.80265 -329.80265 -3.2876708e-08 -3.1335601e-08 -3.7431121e-08 -2.9863402e-08 -329.80265 0 413207 -329.80265 -329.80265 -2.3127766e-08 -2.9370791e-08 -2.0744016e-08 -1.9268492e-08 -329.80265 0 Loop time of 0.762959 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 = -329.802016063 -329.802649325 -329.802649325 Force two-norm initial, final = 0.421275 5.22995e-11 Force max component initial, final = 0.406353 3.64637e-11 Final line search alpha, max atom move = 1 3.64637e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 85.05 Neigh | 0.014077 | 0.014077 | 0.014077 | 0.0 | 1.85 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 3.09 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.12 Other | | 0.07528 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 413207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413207 -329.79151 -329.79151 62.841538 11.622414 15.379643 161.52256 -329.79151 0 413300 -329.79167 -329.79167 -1.6679852 -2.5616989 -2.2141391 -0.22811764 -329.79167 0 413400 -329.79167 -329.79167 -0.019418764 0.49815801 -0.90242681 0.34601251 -329.79167 0 413500 -329.79167 -329.79167 -0.62758847 -0.27786636 -0.675014 -0.92988506 -329.79167 0 413600 -329.79167 -329.79167 0.002855393 0.016028999 -0.0034319694 -0.0040308509 -329.79167 0 413700 -329.79167 -329.79167 0.01768547 0.016415292 0.025608742 0.011032375 -329.79167 0 413800 -329.79167 -329.79167 6.0084912e-06 -3.636324e-06 -0.00011984315 0.00014150495 -329.79167 0 413900 -329.79167 -329.79167 -5.7877172e-05 -0.00012932121 6.1657753e-05 -0.00010596806 -329.79167 0 413914 -329.79167 -329.79167 -0.00048111094 -0.00044612464 -0.00043823974 -0.00055896842 -329.79167 0 Loop time of 0.649461 on 1 procs for 707 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 = -329.791508743 -329.791669453 -329.791669453 Force two-norm initial, final = 0.208478 1.04262e-06 Force max component initial, final = 0.200526 6.9394e-07 Final line search alpha, max atom move = 1 6.9394e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5642 | 0.5642 | 0.5642 | 0.0 | 86.87 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 2.24 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 2.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.12 Other | | 0.05287 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 413914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413914 -329.79253 -329.79253 -3.6505879 -0.62046003 0.066329393 -10.397633 -329.79253 0 414000 -329.79255 -329.79255 -0.25801764 0.37995967 0.28760079 -1.4416134 -329.79255 0 414100 -329.79255 -329.79255 -0.017011384 0.47274345 -0.17452096 -0.34925665 -329.79255 0 414200 -329.79255 -329.79255 0.15073185 0.36070335 0.077114692 0.014377514 -329.79255 0 414300 -329.79255 -329.79255 0.1470134 0.16960027 0.18850449 0.082935426 -329.79255 0 414400 -329.79255 -329.79255 -0.00011912643 -0.00031776864 0.00031173709 -0.00035134775 -329.79255 0 414500 -329.79255 -329.79255 -4.5547344e-05 5.1341602e-05 -0.00011567228 -7.2311352e-05 -329.79255 0 414600 -329.79255 -329.79255 -3.5920468e-08 -2.0026274e-07 -2.8556374e-07 3.7806508e-07 -329.79255 0 414700 -329.79255 -329.79255 -1.1433647e-09 -5.5874772e-09 -2.2881267e-09 4.4455097e-09 -329.79255 0 414762 -329.79255 -329.79255 -7.4147699e-09 -1.383063e-08 -3.1210756e-09 -5.2926042e-09 -329.79255 0 Loop time of 0.641336 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792531101 -329.792547304 -329.792547304 Force two-norm initial, final = 0.0212758 1.89229e-11 Force max component initial, final = 0.0129091 1.71713e-11 Final line search alpha, max atom move = 1 1.71713e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55354 | 0.55354 | 0.55354 | 0.0 | 86.31 Neigh | 0.0026267 | 0.0026267 | 0.0026267 | 0.0 | 0.41 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 3.05 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.13 Other | | 0.06464 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 414762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414762 -329.80491 -329.80491 -66.692978 -9.0290626 -14.881605 -176.16827 -329.80491 0 414800 -329.80513 -329.80513 8.2581066 -6.311708 12.45854 18.627488 -329.80513 0 414900 -329.80513 -329.80513 0.57407446 1.8747805 -0.77640973 0.62385258 -329.80513 0 415000 -329.80513 -329.80513 0.095215367 0.076902662 0.055200222 0.15354322 -329.80513 0 415100 -329.80513 -329.80513 0.00031292157 0.0013540484 0.0026794271 -0.0030947108 -329.80513 0 415172 -329.80513 -329.80513 -4.235858e-06 -7.0153152e-06 1.4147524e-05 -1.9839783e-05 -329.80513 0 Loop time of 0.305244 on 1 procs for 410 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 = -329.804914584 -329.805134713 -329.805134713 Force two-norm initial, final = 0.228299 1.32971e-07 Force max component initial, final = 0.21872 3.40273e-08 Final line search alpha, max atom move = 1 3.40273e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25626 | 0.25626 | 0.25626 | 0.0 | 83.95 Neigh | 0.009654 | 0.009654 | 0.009654 | 0.0 | 3.16 Comm | 0.009551 | 0.009551 | 0.009551 | 0.0 | 3.13 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.12 Other | | 0.02937 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 30 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 : 415172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415172 -329.82805 -329.82805 -116.42615 8.0204229 -29.145432 -328.15345 -329.82805 0 415200 -329.82873 -329.82873 0.16069667 -9.8961348 -7.2122731 17.590498 -329.82873 0 415300 -329.82876 -329.82876 7.9581428 -0.55893998 11.542649 12.890719 -329.82876 0 415400 -329.82877 -329.82877 -0.30064558 -0.2618415 -0.36408591 -0.27600934 -329.82877 0 415425 -329.82877 -329.82877 0.11528301 0.13253741 0.10418326 0.10912835 -329.82877 0 Loop time of 0.227912 on 1 procs for 253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828045764 -329.8287651 -329.8287651 Force two-norm initial, final = 0.423653 0.000271715 Force max component initial, final = 0.407391 0.000164519 Final line search alpha, max atom move = 1 0.000164519 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16855 | 0.16855 | 0.16855 | 0.0 | 73.95 Neigh | 0.030554 | 0.030554 | 0.030554 | 0.0 | 13.41 Comm | 0.0082662 | 0.0082662 | 0.0082662 | 0.0 | 3.63 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.12 Other | | 0.02022 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 77 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 : 415425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415425 -329.86117 -329.86117 -161.56281 30.343957 -43.231621 -471.80076 -329.86117 0 415500 -329.86263 -329.86263 -3.1263897 4.106937 -24.565734 11.079628 -329.86263 0 415600 -329.86266 -329.86266 1.2812998 1.6309093 1.1117928 1.1011974 -329.86266 0 415700 -329.86266 -329.86266 0.6917277 0.85491705 0.67378356 0.54648248 -329.86266 0 415800 -329.86266 -329.86266 -0.032256883 0.21300191 -0.15431002 -0.15546254 -329.86266 0 415900 -329.86266 -329.86266 -0.00072202756 0.0012412009 -4.5797947e-05 -0.0033614857 -329.86266 0 416000 -329.86266 -329.86266 -8.7712699e-06 -0.00017972383 -0.00016001314 0.00031342316 -329.86266 0 416100 -329.86266 -329.86266 -3.8946765e-08 8.1705636e-08 -3.390058e-07 1.4045987e-07 -329.86266 0 416171 -329.86266 -329.86266 -9.9675122e-08 -4.9617044e-07 -1.4398288e-06 1.6369739e-06 -329.86266 0 Loop time of 0.692752 on 1 procs for 746 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 = -329.861173106 -329.862660703 -329.862660703 Force two-norm initial, final = 0.609622 2.7902e-09 Force max component initial, final = 0.585662 2.03214e-09 Final line search alpha, max atom move = 1 2.03214e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58072 | 0.58072 | 0.58072 | 0.0 | 83.83 Neigh | 0.029113 | 0.029113 | 0.029113 | 0.0 | 4.20 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 2.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.06182 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 416171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416171 -329.90396 -329.90396 -211.22287 36.226005 -56.998132 -612.89648 -329.90396 0 416200 -329.90635 -329.90635 -15.068336 0.049314421 -18.470736 -26.783585 -329.90635 0 416300 -329.90649 -329.90649 1.6986389 3.7071765 8.0756057 -6.6868655 -329.90649 0 416400 -329.90649 -329.90649 0.40653093 -0.058005563 0.61284817 0.66475018 -329.90649 0 416500 -329.90649 -329.90649 0.9657673 0.81101845 -0.065745442 2.1520289 -329.90649 0 416600 -329.90649 -329.90649 -0.01013924 -0.020154778 -0.0011661931 -0.0090967474 -329.90649 0 416625 -329.90649 -329.90649 -0.0070215024 -0.001755467 0.044243677 -0.063552717 -329.90649 0 Loop time of 0.371334 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.903957631 -329.906489135 -329.906489135 Force two-norm initial, final = 0.791188 9.71207e-05 Force max component initial, final = 0.760699 7.8885e-05 Final line search alpha, max atom move = 1 7.8885e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29631 | 0.29631 | 0.29631 | 0.0 | 79.80 Neigh | 0.027534 | 0.027534 | 0.027534 | 0.0 | 7.41 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 3.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.03471 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 416625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416625 -329.95645 -329.95645 -259.68291 33.218606 -67.073792 -745.19355 -329.95645 0 416700 -329.96019 -329.96019 -3.7639809 0.49380736 -4.4582374 -7.3275125 -329.96019 0 416800 -329.96025 -329.96025 4.6613707 11.441936 -0.23003443 2.7722109 -329.96025 0 416900 -329.96025 -329.96025 -0.36863408 -0.26753654 -0.37166839 -0.46669733 -329.96025 0 417000 -329.96025 -329.96025 0.066655478 -0.70150429 0.19357583 0.70789489 -329.96025 0 417100 -329.96025 -329.96025 -0.011387367 -0.022833402 -0.063363432 0.052034731 -329.96025 0 417144 -329.96025 -329.96025 -0.0028543095 -0.0059828766 0.0092559568 -0.011836009 -329.96025 0 Loop time of 0.594908 on 1 procs for 519 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.95644807 -329.960253009 -329.960253009 Force two-norm initial, final = 0.960538 2.11968e-05 Force max component initial, final = 0.924724 1.46891e-05 Final line search alpha, max atom move = 1 1.46891e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 80.15 Neigh | 0.062937 | 0.062937 | 0.062937 | 0.0 | 10.58 Comm | 0.014248 | 0.014248 | 0.014248 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.04028 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 417144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417144 -330.01826 -330.01826 -293.67152 40.895428 -69.94079 -851.9692 -330.01826 0 417200 -330.02323 -330.02323 23.432743 90.064348 -34.010087 14.24397 -330.02323 0 417300 -330.02335 -330.02335 -0.99758351 -1.1163256 -0.77432804 -1.1020969 -330.02335 0 417400 -330.02335 -330.02335 -1.7112187 -1.2336006 -1.036463 -2.8635926 -330.02335 0 417500 -330.02336 -330.02336 -0.00033383108 0.0011742116 -0.0060147901 0.0038390852 -330.02336 0 417600 -330.02336 -330.02336 -0.0003421938 0.0014599536 -0.0018286814 -0.00065785361 -330.02336 0 417700 -330.02336 -330.02336 -0.00023113887 -3.8804191e-05 -0.00057094863 -8.3663781e-05 -330.02336 0 417800 -330.02336 -330.02336 -0.00022536036 -0.00013983768 -0.00032374029 -0.00021250312 -330.02336 0 417900 -330.02336 -330.02336 -1.4668601e-06 -1.1368067e-06 -1.3909224e-06 -1.8728512e-06 -330.02336 0 417956 -330.02336 -330.02336 1.449895e-09 6.0127357e-10 -2.4563403e-10 3.9940454e-09 -330.02336 0 Loop time of 0.681298 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 = -330.018255571 -330.023355113 -330.023355113 Force two-norm initial, final = 1.09749 2.99719e-11 Force max component initial, final = 1.05697 7.12041e-12 Final line search alpha, max atom move = 1 7.12041e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55663 | 0.55663 | 0.55663 | 0.0 | 81.70 Neigh | 0.035144 | 0.035144 | 0.035144 | 0.0 | 5.16 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.23 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06648 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 417956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417956 -330.08746 -330.08746 -307.94806 58.39405 -66.271429 -915.9668 -330.08746 0 418000 -330.09337 -330.09337 -21.788491 -7.4134278 -30.157638 -27.794407 -330.09337 0 418100 -330.09359 -330.09359 4.0104401 0.6381585 5.3778596 6.0153022 -330.09359 0 418200 -330.0936 -330.0936 -0.25167458 -1.8197358 0.4506898 0.61402228 -330.0936 0 418300 -330.0936 -330.0936 0.68773828 -0.053764201 1.1092228 1.0077562 -330.0936 0 418400 -330.0936 -330.0936 0.0030166153 -0.0032305919 -0.0013941944 0.013674632 -330.0936 0 418500 -330.0936 -330.0936 4.2649261e-05 -0.00028949494 0.00050666346 -8.9220734e-05 -330.0936 0 418600 -330.0936 -330.0936 2.9463896e-06 6.2455195e-06 1.4883736e-06 1.1052758e-06 -330.0936 0 418700 -330.0936 -330.0936 1.8810152e-07 1.2448387e-07 1.4195167e-07 2.9786903e-07 -330.0936 0 418712 -330.0936 -330.0936 4.492787e-08 2.5015153e-08 7.3812495e-08 3.5955963e-08 -330.0936 0 Loop time of 1.18404 on 1 procs for 756 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087463341 -330.093596862 -330.093596862 Force two-norm initial, final = 1.18079 1.10644e-10 Force max component initial, final = 1.13607 9.1526e-11 Final line search alpha, max atom move = 1 9.1526e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93149 | 0.93149 | 0.93149 | 0.0 | 78.67 Neigh | 0.11125 | 0.11125 | 0.11125 | 0.0 | 9.40 Comm | 0.029748 | 0.029748 | 0.029748 | 0.0 | 2.51 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.1106 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 133 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 : 418712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418712 -330.16022 -330.16022 -306.8995 67.627858 -60.641736 -927.68462 -330.16022 0 418800 -330.16685 -330.16685 0.17054706 20.00339 -8.849493 -10.642256 -330.16685 0 418900 -330.16689 -330.16689 -0.56864169 -1.8056555 1.006356 -0.90662552 -330.16689 0 419000 -330.16689 -330.16689 0.80801471 -0.405391 1.7893155 1.0401196 -330.16689 0 419100 -330.16689 -330.16689 -0.059826496 0.041722528 -0.074910526 -0.14629149 -330.16689 0 419200 -330.16689 -330.16689 -0.049307319 -0.063347734 -0.051297083 -0.033277139 -330.16689 0 419201 -330.16689 -330.16689 0.017753779 0.028438624 0.031476111 -0.0066533999 -330.16689 0 Loop time of 0.51703 on 1 procs for 489 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 = -330.160219258 -330.166892082 -330.166892082 Force two-norm initial, final = 1.19774 8.81109e-05 Force max component initial, final = 1.15029 3.90199e-05 Final line search alpha, max atom move = 1 3.90199e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40697 | 0.40697 | 0.40697 | 0.0 | 78.71 Neigh | 0.041551 | 0.041551 | 0.041551 | 0.0 | 8.04 Comm | 0.015866 | 0.015866 | 0.015866 | 0.0 | 3.07 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.11 Other | | 0.052 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 419201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419201 -330.23095 -330.23095 -293.88555 57.312596 -55.355085 -883.61416 -330.23095 0 419300 -330.23745 -330.23745 2.0097197 -7.4758576 7.8826814 5.6223353 -330.23745 0 419400 -330.23748 -330.23748 0.30403676 0.27554923 0.28868596 0.34787507 -330.23748 0 419500 -330.23748 -330.23748 -0.067332182 -0.22476128 0.15140292 -0.12863819 -330.23748 0 419600 -330.23748 -330.23748 -0.00040888881 -0.024300184 0.035713972 -0.012640455 -330.23748 0 419700 -330.23748 -330.23748 -7.3633674e-05 -4.5736447e-05 -8.5783931e-05 -8.9380644e-05 -330.23748 0 419800 -330.23748 -330.23748 -5.6440109e-07 -2.0028684e-06 7.482411e-06 -7.1727459e-06 -330.23748 0 419900 -330.23748 -330.23748 -2.3046239e-08 4.5707559e-08 -7.2899788e-08 -4.1946488e-08 -330.23748 0 419952 -330.23748 -330.23748 3.8942825e-09 3.6411134e-09 4.8565069e-09 3.1852271e-09 -330.23748 0 Loop time of 0.762036 on 1 procs for 751 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 = -330.230954678 -330.237483443 -330.237483443 Force two-norm initial, final = 1.14215 9.39093e-12 Force max component initial, final = 1.09536 6.01898e-12 Final line search alpha, max atom move = 1 6.01898e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60466 | 0.60466 | 0.60466 | 0.0 | 79.35 Neigh | 0.054497 | 0.054497 | 0.054497 | 0.0 | 7.15 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 4.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.11 Other | | 0.06982 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 419952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419952 -330.29278 -330.29278 -265.63405 27.539416 -49.80435 -774.63722 -330.29278 0 420000 -330.29814 -330.29814 24.117241 38.069985 93.756701 -59.474962 -330.29814 0 420100 -330.29829 -330.29829 2.9937214 -0.26320322 5.6994773 3.5448901 -330.29829 0 420200 -330.2983 -330.2983 0.14145099 0.10935881 0.36632293 -0.051328762 -330.2983 0 420300 -330.2983 -330.2983 -0.014524955 -0.034057765 -0.0080260705 -0.0014910298 -330.2983 0 420307 -330.2983 -330.2983 -0.066735531 -0.065752407 -0.065555798 -0.068898388 -330.2983 0 Loop time of 0.374277 on 1 procs for 355 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 = -330.292781169 -330.298295666 -330.298295666 Force two-norm initial, final = 1.00181 0.000144137 Force max component initial, final = 0.960029 8.54069e-05 Final line search alpha, max atom move = 1 8.54069e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27524 | 0.27524 | 0.27524 | 0.0 | 73.54 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 11.12 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 6.35 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.11 Other | | 0.03314 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 420307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420307 -330.33818 -330.33818 -208.42558 -10.04323 -39.978434 -575.25509 -330.33818 0 420400 -330.34159 -330.34159 -1.7295919 20.243115 -37.308332 11.876441 -330.34159 0 420500 -330.34165 -330.34165 -0.10231647 -0.057002499 0.24125458 -0.49120151 -330.34165 0 420600 -330.34165 -330.34165 0.71558889 0.46700213 0.69654225 0.98322229 -330.34165 0 420700 -330.34165 -330.34165 0.12010249 0.50852498 0.47639858 -0.6246161 -330.34165 0 420800 -330.34165 -330.34165 -0.017428497 0.0010727467 0.0053758745 -0.058734113 -330.34165 0 420900 -330.34165 -330.34165 -0.076428052 -0.08602039 -0.062022926 -0.081240839 -330.34165 0 421000 -330.34165 -330.34165 -0.030831729 -0.072377771 -0.0049061211 -0.015211293 -330.34165 0 421100 -330.34165 -330.34165 6.5414496e-05 8.881038e-05 0.00045435532 -0.00034692221 -330.34165 0 421200 -330.34165 -330.34165 6.449985e-07 4.2316403e-07 -9.2032077e-08 1.6038636e-06 -330.34165 0 421300 -330.34165 -330.34165 -2.8780128e-09 5.9823633e-10 -8.5078131e-09 -7.2446177e-10 -330.34165 0 421383 -330.34165 -330.34165 -7.5789373e-09 3.4286549e-09 -1.3802165e-08 -1.2363302e-08 -330.34165 0 Loop time of 1.04241 on 1 procs for 1076 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338177931 -330.341652456 -330.341652456 Force two-norm initial, final = 0.745364 2.42154e-11 Force max component initial, final = 0.712766 1.70983e-11 Final line search alpha, max atom move = 1 1.70983e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85827 | 0.85827 | 0.85827 | 0.0 | 82.34 Neigh | 0.050647 | 0.050647 | 0.050647 | 0.0 | 4.86 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 3.08 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.12 Other | | 0.09992 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421383 -330.3605 -330.3605 -100.94652 -31.425366 -18.643527 -252.77068 -330.3605 0 421400 -330.36127 -330.36127 -57.367362 -2.6394921 -60.543923 -108.91867 -330.36127 0 421500 -330.36138 -330.36138 15.702809 47.238798 16.594856 -16.725228 -330.36138 0 421600 -330.36139 -330.36139 0.11919486 -0.16745648 0.2225011 0.30253995 -330.36139 0 421700 -330.36139 -330.36139 0.34011288 0.17868448 0.5165856 0.32506854 -330.36139 0 421800 -330.36139 -330.36139 -0.11651627 -0.073745315 -0.14747365 -0.12832983 -330.36139 0 421900 -330.36139 -330.36139 -0.0019160504 0.0011526411 -0.022149287 0.015248494 -330.36139 0 421912 -330.36139 -330.36139 0.0007646105 -0.011377864 0.0064793794 0.0071923162 -330.36139 0 Loop time of 0.626246 on 1 procs for 529 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360497027 -330.361392959 -330.361392959 Force two-norm initial, final = 0.333136 1.86589e-05 Force max component initial, final = 0.313132 1.40926e-05 Final line search alpha, max atom move = 1 1.40926e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47696 | 0.47696 | 0.47696 | 0.0 | 76.16 Neigh | 0.064162 | 0.064162 | 0.064162 | 0.0 | 10.25 Comm | 0.016354 | 0.016354 | 0.016354 | 0.0 | 2.61 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.06804 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 421912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421912 -330.35514 -330.35514 82.041203 -14.843114 27.491706 233.47502 -330.35514 0 422000 -330.35575 -330.35575 4.4796057 5.4378154 6.8975335 1.1034682 -330.35575 0 422100 -330.35575 -330.35575 1.2399701 2.5993626 -0.79976773 1.9203156 -330.35575 0 422200 -330.35575 -330.35575 0.69032189 0.33793681 0.13702808 1.5960008 -330.35575 0 422300 -330.35575 -330.35575 -0.047257684 -0.010755633 0.08882541 -0.21984283 -330.35575 0 422400 -330.35576 -330.35576 -0.0031340684 -0.010206095 0.10579841 -0.10499452 -330.35576 0 422500 -330.35576 -330.35576 -1.1187451e-05 -0.00054377122 0.00083902762 -0.00032881875 -330.35576 0 422526 -330.35576 -330.35576 -5.7681883e-06 8.8090035e-06 7.2224158e-05 -9.8337727e-05 -330.35576 0 Loop time of 0.666392 on 1 procs for 614 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 = -330.355142362 -330.355755026 -330.355755026 Force two-norm initial, final = 0.307335 2.55426e-07 Force max component initial, final = 0.289198 1.21799e-07 Final line search alpha, max atom move = 1 1.21799e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55484 | 0.55484 | 0.55484 | 0.0 | 83.26 Neigh | 0.025454 | 0.025454 | 0.025454 | 0.0 | 3.82 Comm | 0.029995 | 0.029995 | 0.029995 | 0.0 | 4.50 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.11 Other | | 0.05526 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 422526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422526 -330.32343 -330.32343 223.63856 -25.640314 72.956297 623.59969 -330.32343 0 422600 -330.32638 -330.32638 2.8265986 2.3021555 6.3550082 -0.17736809 -330.32638 0 422700 -330.32641 -330.32641 0.30250526 0.33302633 -0.29635334 0.87084278 -330.32641 0 422800 -330.32642 -330.32642 0.46697694 1.1308856 -0.069802133 0.33984734 -330.32642 0 422900 -330.32642 -330.32642 -0.19838187 0.85862454 0.098255316 -1.5520255 -330.32642 0 423000 -330.32642 -330.32642 -0.0090282627 0.050601101 -0.061653094 -0.016032795 -330.32642 0 423100 -330.32642 -330.32642 0.0082005918 -0.020409222 0.036031983 0.0089790144 -330.32642 0 423200 -330.32642 -330.32642 -0.0054703084 0.074721164 -0.0030162525 -0.088115837 -330.32642 0 423300 -330.32642 -330.32642 -0.0064104876 -0.0065659166 -0.004351948 -0.0083135982 -330.32642 0 423374 -330.32642 -330.32642 -6.9151161e-05 -9.0723368e-05 -0.00064056298 0.00052383286 -330.32642 0 Loop time of 0.749597 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323427622 -330.326415961 -330.326415961 Force two-norm initial, final = 0.810014 1.25202e-06 Force max component initial, final = 0.772482 7.93593e-07 Final line search alpha, max atom move = 1 7.93593e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61797 | 0.61797 | 0.61797 | 0.0 | 82.44 Neigh | 0.029917 | 0.029917 | 0.029917 | 0.0 | 3.99 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 3.21 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.13 Other | | 0.07653 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423374 -330.27427 -330.27427 285.43176 -62.03764 100.04105 818.29188 -330.27427 0 423400 -330.27882 -330.27882 13.882977 5.4181621 17.59181 18.638958 -330.27882 0 423500 -330.2791 -330.2791 -6.2525179 -8.8853063 -1.1772529 -8.6949945 -330.2791 0 423600 -330.27911 -330.27911 -1.0985815 -1.5036622 -2.6040378 0.81195562 -330.27911 0 423700 -330.27911 -330.27911 -0.16260882 -0.25828907 0.022443687 -0.25198108 -330.27911 0 423800 -330.27911 -330.27911 0.048954776 0.14574855 0.072242117 -0.071126339 -330.27911 0 423900 -330.27911 -330.27911 -0.00057745192 -0.001226071 -0.0044602836 0.0039539988 -330.27911 0 424000 -330.27911 -330.27911 8.0039546e-06 0.00010169237 1.0742755e-06 -7.8754777e-05 -330.27911 0 424100 -330.27911 -330.27911 2.5301834e-07 -5.8983229e-07 5.3242308e-08 1.295645e-06 -330.27911 0 424170 -330.27911 -330.27911 8.7237081e-09 2.7789443e-08 7.3281674e-08 -7.4899992e-08 -330.27911 0 Loop time of 0.908831 on 1 procs for 796 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.274272502 -330.279108853 -330.279108853 Force two-norm initial, final = 1.06549 1.34916e-10 Force max component initial, final = 1.01382 9.27779e-11 Final line search alpha, max atom move = 1 9.27779e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73166 | 0.73166 | 0.73166 | 0.0 | 80.51 Neigh | 0.058753 | 0.058753 | 0.058753 | 0.0 | 6.46 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 3.94 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.10 Other | | 0.08147 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 424170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424170 -330.21533 -330.21533 307.39788 -92.310276 113.90783 900.59607 -330.21533 0 424200 -330.22068 -330.22068 6.5575898 29.591 -24.95829 15.040059 -330.22068 0 424300 -330.22095 -330.22095 15.257241 36.667769 5.3957522 3.7082026 -330.22095 0 424400 -330.22096 -330.22096 -0.47930798 -0.012705737 -1.507746 0.082527771 -330.22096 0 424500 -330.22096 -330.22096 0.044181252 0.30529193 0.35192306 -0.52467123 -330.22096 0 424525 -330.22096 -330.22096 0.044589659 0.031486934 0.049040035 0.053242008 -330.22096 0 Loop time of 0.357344 on 1 procs for 355 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 = -330.215328005 -330.220960631 -330.220960631 Force two-norm initial, final = 1.17551 0.000150604 Force max component initial, final = 1.11601 6.59629e-05 Final line search alpha, max atom move = 1 6.59629e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26214 | 0.26214 | 0.26214 | 0.0 | 73.36 Neigh | 0.048455 | 0.048455 | 0.048455 | 0.0 | 13.56 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 3.66 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.11 Other | | 0.0332 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 424525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424525 -330.17629 -330.17629 200.37806 52.403409 2.3482806 546.38249 -330.17629 0 424600 -330.17838 -330.17838 16.154668 17.126639 14.930345 16.40702 -330.17838 0 424700 -330.17839 -330.17839 0.26184562 0.46854315 0.37163855 -0.054644841 -330.17839 0 424800 -330.17839 -330.17839 -0.035000098 -0.039836552 -0.071876413 0.0067126714 -330.17839 0 424900 -330.17839 -330.17839 0.12452472 0.13358635 0.13018959 0.10979823 -330.17839 0 425000 -330.17839 -330.17839 -0.0034014874 -0.00053021146 -0.0077046787 -0.001969572 -330.17839 0 425064 -330.17839 -330.17839 0.00038020844 0.00031182803 0.00044251133 0.00038628596 -330.17839 0 Loop time of 0.500897 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 = -330.176287979 -330.178388201 -330.178388201 Force two-norm initial, final = 0.707794 9.51017e-07 Force max component initial, final = 0.677211 5.48583e-07 Final line search alpha, max atom move = 1 5.48583e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 81.06 Neigh | 0.024863 | 0.024863 | 0.024863 | 0.0 | 4.96 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.37 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.05238 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 425064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425064 -330.10631 -330.10631 320.47729 -96.501861 98.080579 959.85314 -330.10631 0 425100 -330.11213 -330.11213 25.878003 49.421473 41.981236 -13.768701 -330.11213 0 425200 -330.11236 -330.11236 -1.1660263 5.0809251 -1.6556699 -6.923334 -330.11236 0 425300 -330.11236 -330.11236 1.439231 2.447099 0.64513732 1.2254566 -330.11236 0 425400 -330.11236 -330.11236 0.10727863 -0.38246055 0.38836858 0.31592786 -330.11236 0 425500 -330.11236 -330.11236 0.051365099 0.0214946 -0.023910459 0.15651116 -330.11236 0 425600 -330.11236 -330.11236 4.6122985e-05 0.00016442293 1.474609e-05 -4.0800064e-05 -330.11236 0 425700 -330.11236 -330.11236 -1.9187682e-06 -3.6781073e-06 4.7509118e-06 -6.8291092e-06 -330.11236 0 425800 -330.11236 -330.11236 -9.9072177e-08 -1.6740062e-07 -8.0665827e-08 -4.9150085e-08 -330.11236 0 425817 -330.11236 -330.11236 9.2989248e-09 1.0878925e-08 1.0921139e-08 6.0967108e-09 -330.11236 0 Loop time of 0.765642 on 1 procs for 753 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 = -330.106311744 -330.112357863 -330.112357863 Force two-norm initial, final = 1.24804 2.50864e-11 Force max component initial, final = 1.18986 1.35406e-11 Final line search alpha, max atom move = 1 1.35406e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62243 | 0.62243 | 0.62243 | 0.0 | 81.30 Neigh | 0.0422 | 0.0422 | 0.0422 | 0.0 | 5.51 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 3.20 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.12 Other | | 0.07542 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 425817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425817 -330.04372 -330.04372 306.12143 -86.10078 99.10262 905.36244 -330.04372 0 425900 -330.0489 -330.0489 7.1269633 7.3015554 7.7333778 6.3459566 -330.0489 0 426000 -330.04895 -330.04895 -1.0138199 -1.8217763 -0.81775046 -0.40193293 -330.04895 0 426100 -330.04896 -330.04896 -1.449798 -1.9095867 -1.8836079 -0.55619922 -330.04896 0 426200 -330.04896 -330.04896 -1.1466723 -0.23322017 -3.2066276 -0.00016914534 -330.04896 0 426300 -330.04896 -330.04896 0.10900475 0.23201372 0.072843335 0.022157189 -330.04896 0 426400 -330.04896 -330.04896 0.022739083 0.085666316 -0.074624449 0.057175383 -330.04896 0 426500 -330.04896 -330.04896 0.0045962012 -0.0096325353 0.012014904 0.011406235 -330.04896 0 426600 -330.04896 -330.04896 0.00019777059 0.00048139928 -0.00016751245 0.00027942495 -330.04896 0 426700 -330.04896 -330.04896 9.3164413e-06 8.7240617e-06 6.8925967e-06 1.2332666e-05 -330.04896 0 426714 -330.04896 -330.04896 7.0637826e-06 -5.6792595e-05 -9.5754788e-06 8.7559422e-05 -330.04896 0 Loop time of 0.908959 on 1 procs for 897 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 = -330.043717788 -330.048956761 -330.048956761 Force two-norm initial, final = 1.17651 1.30456e-07 Force max component initial, final = 1.12257 1.08549e-07 Final line search alpha, max atom move = 1 1.08549e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75397 | 0.75397 | 0.75397 | 0.0 | 82.95 Neigh | 0.04259 | 0.04259 | 0.04259 | 0.0 | 4.69 Comm | 0.027495 | 0.027495 | 0.027495 | 0.0 | 3.02 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.11 Other | | 0.08369 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 426714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426714 -329.98774 -329.98774 281.19595 -65.127611 95.040194 813.67528 -329.98774 0 426800 -329.99187 -329.99187 -0.92059588 -9.7564381 2.0604363 4.9342142 -329.99187 0 426900 -329.99189 -329.99189 0.52927966 -0.33097662 0.98296105 0.93585455 -329.99189 0 427000 -329.99189 -329.99189 0.40810284 0.29488811 -0.07982101 1.0092414 -329.99189 0 427100 -329.99189 -329.99189 -0.060181343 0.082671919 -0.17374262 -0.089473329 -329.99189 0 427200 -329.99189 -329.99189 -0.0047512243 -0.00054183621 -0.014187435 0.00047559795 -329.99189 0 427278 -329.99189 -329.99189 0.0031597687 0.0021695408 0.0042761222 0.003033643 -329.99189 0 Loop time of 0.660782 on 1 procs for 564 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 = -329.987741312 -329.991886743 -329.991886743 Force two-norm initial, final = 1.05604 7.40648e-06 Force max component initial, final = 1.00912 5.30425e-06 Final line search alpha, max atom move = 1 5.30425e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49181 | 0.49181 | 0.49181 | 0.0 | 74.43 Neigh | 0.076456 | 0.076456 | 0.076456 | 0.0 | 11.57 Comm | 0.028729 | 0.028729 | 0.028729 | 0.0 | 4.35 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.06295 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 427278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427278 -329.9405 -329.9405 241.5989 -50.171858 83.368543 691.60002 -329.9405 0 427300 -329.94324 -329.94324 -68.651061 -42.272788 -32.796296 -130.8841 -329.94324 0 427400 -329.94344 -329.94344 3.9195395 5.2638641 1.3325571 5.1621973 -329.94344 0 427500 -329.94345 -329.94345 1.5398369 3.2998002 1.4509159 -0.13120555 -329.94345 0 427600 -329.94345 -329.94345 0.61707647 0.31582942 0.084423205 1.4509768 -329.94345 0 427700 -329.94345 -329.94345 0.019181589 0.035413965 0.012277834 0.0098529671 -329.94345 0 427800 -329.94345 -329.94345 0.00017997703 0.00014179854 0.00025539507 0.00014273747 -329.94345 0 427900 -329.94345 -329.94345 1.826651e-08 -1.0208447e-07 2.0314832e-07 -4.6264319e-08 -329.94345 0 428000 -329.94345 -329.94345 -6.9825204e-10 -3.4379951e-08 2.1010607e-08 1.1274588e-08 -329.94345 0 428009 -329.94345 -329.94345 4.9554428e-09 2.8569685e-09 1.5079533e-08 -3.0701729e-09 -329.94345 0 Loop time of 1.18874 on 1 procs for 731 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.940497877 -329.943445782 -329.943445782 Force two-norm initial, final = 0.896766 2.31027e-11 Force max component initial, final = 0.857911 1.8709e-11 Final line search alpha, max atom move = 1 1.8709e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93537 | 0.93537 | 0.93537 | 0.0 | 78.69 Neigh | 0.072737 | 0.072737 | 0.072737 | 0.0 | 6.12 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 3.04 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1436 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 428009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428009 -329.90286 -329.90286 192.2086 -38.785141 65.571016 549.83994 -329.90286 0 428100 -329.9047 -329.9047 -3.9990251 -8.3726699 -0.7125286 -2.9118767 -329.9047 0 428200 -329.9047 -329.9047 -0.72124586 -0.42136672 -0.29266679 -1.4497041 -329.9047 0 428300 -329.9047 -329.9047 -1.0191664 -2.0300062 -0.55259423 -0.47489883 -329.9047 0 428400 -329.9047 -329.9047 -0.086734334 -0.039551325 -0.039634618 -0.18101706 -329.9047 0 428500 -329.9047 -329.9047 0.00024544832 0.00018825895 0.00017065459 0.00037743142 -329.9047 0 428600 -329.9047 -329.9047 2.6997091e-05 -5.8195575e-05 -2.9141318e-06 0.00014210098 -329.9047 0 428642 -329.9047 -329.9047 5.7143162e-07 1.6751162e-06 4.0545316e-06 -4.015353e-06 -329.9047 0 Loop time of 0.785727 on 1 procs for 633 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902863474 -329.904704037 -329.904704037 Force two-norm initial, final = 0.712144 1.05316e-08 Force max component initial, final = 0.682196 5.03127e-09 Final line search alpha, max atom move = 1 5.03127e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6195 | 0.6195 | 0.6195 | 0.0 | 78.84 Neigh | 0.091383 | 0.091383 | 0.091383 | 0.0 | 11.63 Comm | 0.018585 | 0.018585 | 0.018585 | 0.0 | 2.37 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.09 Other | | 0.05543 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428642 -329.87535 -329.87535 143.10008 -16.86377 46.273453 399.89055 -329.87535 0 428700 -329.87629 -329.87629 6.4268261 8.0291713 6.374227 4.87708 -329.87629 0 428800 -329.87631 -329.87631 -0.049265807 -0.20000331 -0.036815538 0.089021426 -329.87631 0 428900 -329.87631 -329.87631 0.055116648 0.025970344 0.013374882 0.12600472 -329.87631 0 429000 -329.87631 -329.87631 -0.0088634238 -0.055560722 0.065350964 -0.036380513 -329.87631 0 429100 -329.87631 -329.87631 0.0020138335 0.0016978167 0.0022074181 0.0021362658 -329.87631 0 429200 -329.87631 -329.87631 7.1773335e-06 8.3259346e-05 -4.8657368e-05 -1.3069977e-05 -329.87631 0 429269 -329.87631 -329.87631 -6.0294148e-06 1.2730206e-06 -8.6658053e-06 -1.069546e-05 -329.87631 0 Loop time of 0.74779 on 1 procs for 627 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.875345961 -329.876310133 -329.876310133 Force two-norm initial, final = 0.51649 1.86408e-08 Force max component initial, final = 0.496231 1.32716e-08 Final line search alpha, max atom move = 1 1.32716e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60803 | 0.60803 | 0.60803 | 0.0 | 81.31 Neigh | 0.028173 | 0.028173 | 0.028173 | 0.0 | 3.77 Comm | 0.029801 | 0.029801 | 0.029801 | 0.0 | 3.99 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.09 Other | | 0.08101 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 429269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429269 -329.8587 -329.8587 92.543658 6.1340729 27.671565 243.82534 -329.8587 0 429300 -329.85904 -329.85904 -1.567825 -2.5981812 -3.2704751 1.1651814 -329.85904 0 429400 -329.85905 -329.85905 0.033459176 0.061193021 0.086349105 -0.047164599 -329.85905 0 429500 -329.85905 -329.85905 -0.041252255 0.042103014 -0.11270307 -0.053156704 -329.85905 0 429600 -329.85905 -329.85905 -0.020602344 0.014356346 -0.037565422 -0.038597957 -329.85905 0 429700 -329.85905 -329.85905 -0.0092954344 -0.0094377081 -0.0096526383 -0.0087959567 -329.85905 0 429800 -329.85905 -329.85905 -0.0045813049 -0.0015719096 -0.012464534 0.00029252893 -329.85905 0 429900 -329.85905 -329.85905 -0.00016097126 -0.0012686114 0.00087186497 -8.6167329e-05 -329.85905 0 429920 -329.85905 -329.85905 0.0001235696 0.00035383284 -0.00094602814 0.0009629041 -329.85905 0 Loop time of 0.571385 on 1 procs for 651 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 = -329.858697698 -329.859054749 -329.859054749 Force two-norm initial, final = 0.314347 1.76243e-06 Force max component initial, final = 0.302604 1.19501e-06 Final line search alpha, max atom move = 1 1.19501e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48996 | 0.48996 | 0.48996 | 0.0 | 85.75 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.85 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 2.78 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.04853 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 429920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429920 -329.85357 -329.85357 31.704766 6.5941761 9.4243639 79.095759 -329.85357 0 430000 -329.85362 -329.85362 0.11405526 -0.69856856 -2.6714413 3.7121756 -329.85362 0 430100 -329.85362 -329.85362 0.017221929 -0.10416393 0.14484619 0.010983526 -329.85362 0 430200 -329.85362 -329.85362 0.069608344 0.030800151 0.11088297 0.067141914 -329.85362 0 430300 -329.85362 -329.85362 -5.548301e-06 -9.1621407e-05 -3.3970305e-05 0.00010894681 -329.85362 0 430400 -329.85362 -329.85362 1.1460111e-07 -1.9024793e-07 -2.8871e-07 8.2276126e-07 -329.85362 0 430421 -329.85362 -329.85362 -7.8066251e-08 -3.7087096e-07 -7.8795299e-09 1.4455174e-07 -329.85362 0 Loop time of 0.397875 on 1 procs for 501 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 = -329.853571165 -329.853616136 -329.853616136 Force two-norm initial, final = 0.102672 5.00688e-10 Force max component initial, final = 0.0981714 4.60328e-10 Final line search alpha, max atom move = 1 4.60328e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33478 | 0.33478 | 0.33478 | 0.0 | 84.14 Neigh | 0.010638 | 0.010638 | 0.010638 | 0.0 | 2.67 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 3.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03931 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 28 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 : 430421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430421 -329.86007 -329.86007 -34.264159 -6.4565232 -8.8207307 -87.515223 -329.86007 0 430500 -329.86014 -329.86014 -0.036732367 -0.66157863 -0.28152444 0.83290597 -329.86014 0 430600 -329.86014 -329.86014 0.55104763 0.71024987 -0.20144343 1.1443364 -329.86014 0 430700 -329.86014 -329.86014 0.086728195 0.019176528 -0.033180933 0.27418899 -329.86014 0 430800 -329.86014 -329.86014 0.073245186 0.082308162 -0.12333645 0.26076384 -329.86014 0 430900 -329.86014 -329.86014 0.0052354157 0.037154239 -0.010282694 -0.011165297 -329.86014 0 431000 -329.86014 -329.86014 0.00011056442 0.0012367555 -0.00055335575 -0.00035170647 -329.86014 0 431100 -329.86014 -329.86014 0.0011205672 0.00048411276 0.0014214004 0.0014561885 -329.86014 0 431200 -329.86014 -329.86014 1.8423524e-07 3.1591985e-06 -3.4989984e-06 8.9250565e-07 -329.86014 0 431224 -329.86014 -329.86014 -6.1941354e-08 7.2703198e-08 -2.2211763e-07 -3.6409633e-08 -329.86014 0 Loop time of 0.769955 on 1 procs for 803 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 = -329.860069511 -329.860143657 -329.860143657 Force two-norm initial, final = 0.115479 3.86165e-10 Force max component initial, final = 0.108625 2.75684e-10 Final line search alpha, max atom move = 1 2.75684e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64127 | 0.64127 | 0.64127 | 0.0 | 83.29 Neigh | 0.0088716 | 0.0088716 | 0.0088716 | 0.0 | 1.15 Comm | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.63 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.11 Other | | 0.0986 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431224 -329.87775 -329.87775 -90.905781 -1.4616852 -26.878438 -244.37722 -329.87775 0 431300 -329.87818 -329.87818 -1.0754535 -2.0533712 -0.36532375 -0.8076656 -329.87818 0 431400 -329.87818 -329.87818 0.20100145 0.73521455 0.66488245 -0.79709265 -329.87818 0 431500 -329.87818 -329.87818 0.18551221 -0.21769374 0.17476457 0.59946579 -329.87818 0 431600 -329.87818 -329.87818 -0.36808486 -0.2767717 0.2459891 -1.073472 -329.87818 0 431700 -329.87818 -329.87818 -0.002556938 -0.0024886434 -0.0023859266 -0.0027962439 -329.87818 0 431800 -329.87818 -329.87818 -0.00014751846 -5.4738914e-05 -0.0002445907 -0.00014322576 -329.87818 0 431900 -329.87818 -329.87818 -3.9210406e-06 -3.5770035e-06 -3.1115984e-06 -5.0745198e-06 -329.87818 0 431986 -329.87818 -329.87818 1.734838e-08 2.0879363e-08 1.7237968e-08 1.3927808e-08 -329.87818 0 Loop time of 0.672915 on 1 procs for 762 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 = -329.87775102 -329.878179305 -329.878179305 Force two-norm initial, final = 0.317016 1.15833e-10 Force max component initial, final = 0.303313 3.35242e-11 Final line search alpha, max atom move = 1 3.35242e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 85.41 Neigh | 0.01143 | 0.01143 | 0.01143 | 0.0 | 1.70 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 2.72 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.11 Other | | 0.06756 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431986 -329.90586 -329.90586 -139.02372 19.124335 -45.261135 -390.93437 -329.90586 0 432000 -329.90681 -329.90681 -0.57354804 1.145914 -18.875729 16.009171 -329.90681 0 432100 -329.90692 -329.90692 1.5323196 0.53342945 2.5407394 1.52279 -329.90692 0 432200 -329.90692 -329.90692 0.10949349 -0.008659513 0.13456886 0.20257113 -329.90692 0 432300 -329.90692 -329.90692 0.030152913 0.15606915 0.061349147 -0.12695956 -329.90692 0 432400 -329.90692 -329.90692 -0.00048091637 0.0078618128 0.0020054261 -0.011309988 -329.90692 0 432500 -329.90692 -329.90692 -0.00010374603 -0.00013457873 -8.7108194e-05 -8.9551174e-05 -329.90692 0 432526 -329.90692 -329.90692 -0.0010163345 -0.00093565358 -0.0010593607 -0.0010539892 -329.90692 0 Loop time of 0.530875 on 1 procs for 540 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.90585792 -329.906916881 -329.906916881 Force two-norm initial, final = 0.506728 2.20771e-06 Force max component initial, final = 0.485176 1.31458e-06 Final line search alpha, max atom move = 1 1.31458e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42609 | 0.42609 | 0.42609 | 0.0 | 80.26 Neigh | 0.018276 | 0.018276 | 0.018276 | 0.0 | 3.44 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 2.53 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.07245 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432526 -329.94378 -329.94378 -188.34456 31.5444 -63.836012 -532.74206 -329.94378 0 432600 -329.94572 -329.94572 11.002847 16.588281 7.0462872 9.3739715 -329.94572 0 432700 -329.94573 -329.94573 -1.5375578 1.8494352 -4.562051 -1.9000578 -329.94573 0 432800 -329.94574 -329.94574 -0.40106224 2.576577 -3.1720061 -0.60775766 -329.94574 0 432900 -329.94574 -329.94574 -0.73113399 -1.6795174 -0.46825214 -0.045632384 -329.94574 0 433000 -329.94574 -329.94574 0.067050905 0.05891649 0.066906763 0.075329462 -329.94574 0 433100 -329.94574 -329.94574 0.0019241851 0.0042962523 -0.0082874593 0.0097637624 -329.94574 0 433200 -329.94574 -329.94574 0.0028365181 0.0032247702 0.00072944219 0.0045553419 -329.94574 0 433268 -329.94574 -329.94574 2.6387952e-05 1.5808787e-05 3.6288417e-05 2.7066651e-05 -329.94574 0 Loop time of 0.680727 on 1 procs for 742 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 = -329.943780788 -329.945740829 -329.945740829 Force two-norm initial, final = 0.690318 7.46639e-08 Force max component initial, final = 0.661088 4.50238e-08 Final line search alpha, max atom move = 1 4.50238e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55141 | 0.55141 | 0.55141 | 0.0 | 81.00 Neigh | 0.033216 | 0.033216 | 0.033216 | 0.0 | 4.88 Comm | 0.035791 | 0.035791 | 0.035791 | 0.0 | 5.26 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.11 Other | | 0.05946 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 433268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433268 -329.99124 -329.99124 -237.37651 34.230529 -79.61055 -666.7495 -329.99124 0 433300 -329.99418 -329.99418 -33.68045 -44.979613 -4.9112767 -51.15046 -329.99418 0 433400 -329.99433 -329.99433 -5.6714895 -8.3196137 -1.8440915 -6.8507633 -329.99433 0 433500 -329.99433 -329.99433 -1.0459651 -0.046026867 -1.5688908 -1.5229777 -329.99433 0 433600 -329.99433 -329.99433 -1.5564017 -2.7496117 -0.8366579 -1.0829355 -329.99433 0 433700 -329.99434 -329.99434 -0.01908861 0.10813921 -0.09648876 -0.068916284 -329.99434 0 433800 -329.99434 -329.99434 -4.9633652e-05 -0.00025803651 4.6575993e-05 6.2559562e-05 -329.99434 0 433863 -329.99434 -329.99434 3.7687053e-05 1.6850191e-05 -0.00031969605 0.00041590702 -329.99434 0 Loop time of 0.531007 on 1 procs for 595 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 = -329.991242116 -329.994335545 -329.994335545 Force two-norm initial, final = 0.862819 6.55618e-07 Force max component initial, final = 0.827241 5.16066e-07 Final line search alpha, max atom move = 1 5.16066e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43264 | 0.43264 | 0.43264 | 0.0 | 81.48 Neigh | 0.03192 | 0.03192 | 0.03192 | 0.0 | 6.01 Comm | 0.016844 | 0.016844 | 0.016844 | 0.0 | 3.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.11 Other | | 0.04892 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 433863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433863 -330.04762 -330.04762 -273.92924 44.853879 -88.148778 -778.49282 -330.04762 0 433900 -330.05172 -330.05172 11.134819 23.71131 -18.022406 27.715554 -330.05172 0 434000 -330.0519 -330.0519 4.2189307 -0.50925086 8.3577249 4.808318 -330.0519 0 434100 -330.0519 -330.0519 -0.63599308 -0.18077781 -0.75592628 -0.97127516 -330.0519 0 434200 -330.0519 -330.0519 -0.84868966 -1.8110312 -0.52640394 -0.20863384 -330.0519 0 434300 -330.0519 -330.0519 -0.014980421 0.20686003 -0.6729013 0.4211 -330.0519 0 434400 -330.0519 -330.0519 -0.017904302 0.30983201 -0.098628504 -0.26491641 -330.0519 0 434500 -330.0519 -330.0519 0.15533519 0.2477867 0.28601952 -0.067800654 -330.0519 0 434600 -330.0519 -330.0519 0.0082487815 -0.064257608 0.13717458 -0.048170632 -330.0519 0 434668 -330.0519 -330.0519 6.2267057e-05 -0.00070173337 -0.00043202271 0.0013205572 -330.0519 0 Loop time of 0.929915 on 1 procs for 805 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.047615141 -330.051904602 -330.051904602 Force two-norm initial, final = 1.0066 2.73896e-06 Force max component initial, final = 0.965676 1.63829e-06 Final line search alpha, max atom move = 1 1.63829e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75927 | 0.75927 | 0.75927 | 0.0 | 81.65 Neigh | 0.045208 | 0.045208 | 0.045208 | 0.0 | 4.86 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 2.43 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.1018 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 434668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434668 -330.11096 -330.11096 -291.83347 64.642543 -89.040618 -851.10232 -330.11096 0 434700 -330.11599 -330.11599 5.1552611 1.7927972 15.778702 -2.1057159 -330.11599 0 434800 -330.11624 -330.11624 0.84507579 2.2873991 -2.5090453 2.7568736 -330.11624 0 434900 -330.11625 -330.11625 1.4916245 1.9107185 1.8703115 0.69384345 -330.11625 0 435000 -330.11625 -330.11625 -0.11713867 1.0051135 -0.24841369 -1.1081159 -330.11625 0 435100 -330.11625 -330.11625 0.024848829 0.040216188 0.015314146 0.019016154 -330.11625 0 435200 -330.11625 -330.11625 -0.00010528056 0.00035034808 -0.0009530146 0.00028682485 -330.11625 0 435300 -330.11625 -330.11625 -5.3758971e-06 2.5519361e-05 -1.8118027e-05 -2.3529025e-05 -330.11625 0 435400 -330.11625 -330.11625 1.8745381e-07 2.2154202e-07 1.4271384e-07 1.9810557e-07 -330.11625 0 435457 -330.11625 -330.11625 2.2289767e-08 2.715274e-10 3.7288397e-08 2.9309378e-08 -330.11625 0 Loop time of 0.724362 on 1 procs for 789 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 = -330.110959324 -330.116251831 -330.116251831 Force two-norm initial, final = 1.101 6.17896e-11 Force max component initial, final = 1.05549 4.62323e-11 Final line search alpha, max atom move = 1 4.62323e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58437 | 0.58437 | 0.58437 | 0.0 | 80.67 Neigh | 0.048962 | 0.048962 | 0.048962 | 0.0 | 6.76 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 3.21 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06678 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 109 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 : 435457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435457 -330.17762 -330.17762 -293.14883 78.378756 -85.461091 -872.36414 -330.17762 0 435500 -330.18321 -330.18321 0.97395477 16.565616 -51.804408 38.160657 -330.18321 0 435600 -330.18346 -330.18346 -0.25802478 -3.7075705 3.075167 -0.1416709 -330.18346 0 435700 -330.18347 -330.18347 0.51207177 -0.60383441 2.5426808 -0.40263112 -330.18347 0 435800 -330.18347 -330.18347 0.057334042 0.022226035 0.15133661 -0.001560516 -330.18347 0 435900 -330.18347 -330.18347 1.5179059e-05 -0.00025660326 0.0002307438 7.1396635e-05 -330.18347 0 436000 -330.18347 -330.18347 4.5091948e-06 2.6032874e-06 4.8074267e-06 6.1168703e-06 -330.18347 0 436100 -330.18347 -330.18347 2.6236366e-08 1.1241549e-09 -8.0461178e-08 1.5804612e-07 -330.18347 0 436200 -330.18347 -330.18347 2.2122076e-09 -5.7133342e-09 2.9727867e-09 9.3771704e-09 -330.18347 0 436229 -330.18347 -330.18347 7.093075e-10 8.0258635e-10 1.2074427e-10 1.2045919e-09 -330.18347 0 Loop time of 0.790367 on 1 procs for 772 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 = -330.177616902 -330.183469785 -330.183469785 Force two-norm initial, final = 1.13016 3.35191e-12 Force max component initial, final = 1.08158 1.49381e-12 Final line search alpha, max atom move = 1 1.49381e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65498 | 0.65498 | 0.65498 | 0.0 | 82.87 Neigh | 0.049548 | 0.049548 | 0.049548 | 0.0 | 6.27 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 2.72 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.11 Other | | 0.06332 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 436229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436229 -330.24226 -330.24226 -278.74508 77.054603 -78.663474 -834.62637 -330.24226 0 436300 -330.24791 -330.24791 0.20187635 1.4874452 -5.3472248 4.4654086 -330.24791 0 436400 -330.24801 -330.24801 0.16297303 0.45203218 0.1794924 -0.1426055 -330.24801 0 436500 -330.24801 -330.24801 -0.34847774 -0.51620162 -0.3525353 -0.17669629 -330.24801 0 436600 -330.24801 -330.24801 0.032767167 0.30051683 -0.14055035 -0.06166498 -330.24801 0 436700 -330.24801 -330.24801 -0.0095822882 0.00091747892 -0.0030790071 -0.026585337 -330.24801 0 436800 -330.24801 -330.24801 -2.4670191e-06 -0.00010047873 5.6328231e-05 3.6749438e-05 -330.24801 0 436900 -330.24801 -330.24801 3.7283751e-05 2.7643213e-05 3.7044757e-05 4.7163283e-05 -330.24801 0 436944 -330.24801 -330.24801 -3.3384135e-06 -1.1551035e-06 -9.128187e-06 2.6804989e-07 -330.24801 0 Loop time of 0.715382 on 1 procs for 715 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 = -330.242260022 -330.248009972 -330.248009972 Force two-norm initial, final = 1.08285 1.14937e-08 Force max component initial, final = 1.03454 1.13124e-08 Final line search alpha, max atom move = 1 1.13124e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60013 | 0.60013 | 0.60013 | 0.0 | 83.89 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 4.03 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.69 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.11 Other | | 0.06631 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 436944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436944 -330.2981 -330.2981 -245.08716 60.794317 -67.763515 -728.2923 -330.2981 0 437000 -330.30277 -330.30277 25.041807 44.78522 38.591872 -8.2516723 -330.30277 0 437100 -330.30289 -330.30289 -2.4400622 0.80125882 -2.6409435 -5.480502 -330.30289 0 437200 -330.30289 -330.30289 1.6692232 1.9789548 1.0483135 1.9804013 -330.30289 0 437300 -330.30289 -330.30289 0.024928019 0.67374287 -0.81318786 0.21422905 -330.30289 0 437400 -330.30289 -330.30289 -0.074645114 -0.11942433 0.0080048419 -0.11251586 -330.30289 0 437500 -330.30289 -330.30289 -0.013491035 -0.0086897017 -0.017810397 -0.013973007 -330.30289 0 437600 -330.30289 -330.30289 -0.00026332198 -0.00011670051 -0.00034505229 -0.00032821314 -330.30289 0 437700 -330.30289 -330.30289 8.9609356e-08 -3.3924036e-06 2.2053134e-06 1.4559183e-06 -330.30289 0 437743 -330.30289 -330.30289 5.6605179e-08 1.9843024e-06 -1.5090499e-06 -3.0543704e-07 -330.30289 0 Loop time of 1.17542 on 1 procs for 799 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.298095022 -330.302890226 -330.302890226 Force two-norm initial, final = 0.945744 3.12337e-09 Force max component initial, final = 0.902523 2.45784e-09 Final line search alpha, max atom move = 1 2.45784e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95544 | 0.95544 | 0.95544 | 0.0 | 81.29 Neigh | 0.051636 | 0.051636 | 0.051636 | 0.0 | 4.39 Comm | 0.043906 | 0.043906 | 0.043906 | 0.0 | 3.74 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.1234 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 437743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437743 -330.33748 -330.33748 -181.87754 35.991168 -51.35063 -530.27315 -330.33748 0 437800 -330.34033 -330.34033 -32.823242 -45.295411 -29.50624 -23.668076 -330.34033 0 437900 -330.34039 -330.34039 -0.24551254 -0.12472869 0.021075871 -0.6328848 -330.34039 0 438000 -330.34039 -330.34039 0.072513159 0.054293027 0.11042124 0.052825212 -330.34039 0 438100 -330.34039 -330.34039 0.38307317 0.43332917 0.30196873 0.41392161 -330.34039 0 438200 -330.34039 -330.34039 -0.044579982 -0.071477683 -0.065435065 0.0031728019 -330.34039 0 438300 -330.34039 -330.34039 -0.0041420531 -0.005331693 -0.0079828066 0.00088834018 -330.34039 0 438400 -330.34039 -330.34039 -0.022631766 -0.02074148 -0.018442525 -0.028711294 -330.34039 0 438500 -330.34039 -330.34039 -7.1077647e-05 0.0034515604 -0.0030019915 -0.00066280176 -330.34039 0 438600 -330.34039 -330.34039 -2.2076609e-05 -2.1265645e-05 -2.4375206e-05 -2.0588976e-05 -330.34039 0 438632 -330.34039 -330.34039 -3.2592066e-08 -2.9185425e-08 -1.2690196e-07 5.8311191e-08 -330.34039 0 Loop time of 0.868985 on 1 procs for 889 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337484171 -330.34039166 -330.34039166 Force two-norm initial, final = 0.689557 1.10665e-09 Force max component initial, final = 0.656994 2.32303e-10 Final line search alpha, max atom move = 1 2.32303e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73394 | 0.73394 | 0.73394 | 0.0 | 84.46 Neigh | 0.022651 | 0.022651 | 0.022651 | 0.0 | 2.61 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 2.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.12 Other | | 0.08525 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 438632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438632 -330.35361 -330.35361 -70.46557 20.278859 -25.953637 -205.72193 -330.35361 0 438700 -330.35423 -330.35423 3.7220418 9.9786249 2.0094076 -0.82190724 -330.35423 0 438800 -330.35425 -330.35425 0.044789801 0.5190409 -0.86933195 0.48466045 -330.35425 0 438900 -330.35425 -330.35425 -0.051186172 0.10688219 -0.038788061 -0.22165264 -330.35425 0 439000 -330.35425 -330.35425 -0.001767972 0.0066053989 -0.003868447 -0.0080408677 -330.35425 0 439100 -330.35425 -330.35425 -3.46309e-06 -8.7922748e-06 1.8259256e-05 -1.9856251e-05 -330.35425 0 439200 -330.35425 -330.35425 -2.1495171e-07 2.5925589e-06 -5.5068342e-06 2.2694202e-06 -330.35425 0 439300 -330.35425 -330.35425 2.6565219e-09 1.2450957e-08 -7.740073e-10 -3.7073843e-09 -330.35425 0 439343 -330.35425 -330.35425 1.8898353e-09 2.5816302e-09 2.2182525e-09 8.6962313e-10 -330.35425 0 Loop time of 0.641418 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 = -330.353614478 -330.354253252 -330.354253252 Force two-norm initial, final = 0.272874 9.14292e-12 Force max component initial, final = 0.254841 3.19748e-12 Final line search alpha, max atom move = 1 3.19748e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 82.28 Neigh | 0.026705 | 0.026705 | 0.026705 | 0.0 | 4.16 Comm | 0.020817 | 0.020817 | 0.020817 | 0.0 | 3.25 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.14 Other | | 0.06512 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 439343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439343 -330.34173 -330.34173 121.36519 41.070877 15.496994 307.52771 -330.34173 0 439400 -330.34264 -330.34264 -0.33603648 1.4785732 0.96002411 -3.4467067 -330.34264 0 439500 -330.34266 -330.34266 -1.0114723 -1.038292 -1.5268234 -0.46930135 -330.34266 0 439600 -330.34266 -330.34266 -0.44998646 -0.17415542 -1.5308757 0.35507176 -330.34266 0 439700 -330.34266 -330.34266 0.0075038341 -0.65078814 0.9326456 -0.25934596 -330.34266 0 439800 -330.34266 -330.34266 0.1248196 0.30505031 0.12261424 -0.053205762 -330.34266 0 439900 -330.34266 -330.34266 6.1046055e-05 2.698255e-05 6.5889889e-05 9.0265728e-05 -330.34266 0 439920 -330.34266 -330.34266 0.0003955607 -5.0926897e-05 0.00048914609 0.00074846291 -330.34266 0 Loop time of 0.521504 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34172731 -330.342662478 -330.342662478 Force two-norm initial, final = 0.403026 1.11313e-06 Force max component initial, final = 0.380926 9.27031e-07 Final line search alpha, max atom move = 1 9.27031e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42454 | 0.42454 | 0.42454 | 0.0 | 81.41 Neigh | 0.026463 | 0.026463 | 0.026463 | 0.0 | 5.07 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 3.28 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.05264 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 58 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 : 439920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439920 -330.30371 -330.30371 258.78178 22.140192 48.581879 705.62328 -330.30371 0 440000 -330.30743 -330.30743 31.156822 31.429507 41.316037 20.724923 -330.30743 0 440100 -330.30745 -330.30745 0.41804712 -0.14419252 -0.64498367 2.0433176 -330.30745 0 440200 -330.30745 -330.30745 -0.59293433 0.61531322 0.00041780214 -2.394534 -330.30745 0 440300 -330.30745 -330.30745 0.50647889 0.85323788 -0.83847183 1.5046706 -330.30745 0 440400 -330.30745 -330.30745 0.25852583 0.55594462 0.41544352 -0.19581065 -330.30745 0 440500 -330.30745 -330.30745 0.030791997 0.033458277 0.040629719 0.018287995 -330.30745 0 440600 -330.30745 -330.30745 0.14377775 -1.4038481e-05 0.058296764 0.37305052 -330.30745 0 440700 -330.30745 -330.30745 -0.0022293612 0.025197695 0.0030174238 -0.034903202 -330.30745 0 440800 -330.30745 -330.30745 0.0001598504 -0.00044147429 2.2938218e-05 0.00089808727 -330.30745 0 440900 -330.30745 -330.30745 -2.3997293e-07 -5.0268394e-08 1.2857143e-06 -1.9553647e-06 -330.30745 0 440956 -330.30745 -330.30745 1.2687541e-07 -7.0289685e-07 1.5918104e-06 -5.0828733e-07 -330.30745 0 Loop time of 0.980861 on 1 procs for 1036 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 = -330.303708535 -330.307451367 -330.307451367 Force two-norm initial, final = 0.912087 2.30066e-09 Force max component initial, final = 0.87412 1.97229e-09 Final line search alpha, max atom move = 1 1.97229e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80276 | 0.80276 | 0.80276 | 0.0 | 81.84 Neigh | 0.030984 | 0.030984 | 0.030984 | 0.0 | 3.16 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 3.13 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.13 Other | | 0.115 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 440956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440956 -330.24873 -330.24873 313.66482 -28.082974 67.427154 901.65027 -330.24873 0 441000 -330.25428 -330.25428 -16.68602 -34.459529 48.610712 -64.209242 -330.25428 0 441100 -330.25449 -330.25449 -7.2363492 -11.600881 -6.4260798 -3.6820869 -330.25449 0 441200 -330.25449 -330.25449 -0.63980188 0.020107188 0.017161266 -1.9566741 -330.25449 0 441300 -330.25449 -330.25449 1.4236695 2.5554993 0.99471199 0.72079714 -330.25449 0 441400 -330.25449 -330.25449 -0.040289095 -0.01127982 -0.048505876 -0.061081588 -330.25449 0 441500 -330.25449 -330.25449 0.00012047185 -0.0012143471 -0.00011530936 0.001691072 -330.25449 0 441600 -330.25449 -330.25449 4.9840377e-06 1.6514718e-05 1.1101136e-05 -1.266374e-05 -330.25449 0 441700 -330.25449 -330.25449 1.8531233e-09 -8.7741064e-09 3.5760762e-09 1.07574e-08 -330.25449 0 441715 -330.25449 -330.25449 7.3528027e-07 7.0320627e-07 7.2086724e-07 7.8176732e-07 -330.25449 0 Loop time of 0.760611 on 1 procs for 759 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 = -330.248730271 -330.254487389 -330.254487389 Force two-norm initial, final = 1.16595 1.5832e-09 Force max component initial, final = 1.11717 9.68415e-10 Final line search alpha, max atom move = 1 9.68415e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60071 | 0.60071 | 0.60071 | 0.0 | 78.98 Neigh | 0.047136 | 0.047136 | 0.047136 | 0.0 | 6.20 Comm | 0.036997 | 0.036997 | 0.036997 | 0.0 | 4.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.12 Other | | 0.0747 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 441715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441715 -330.18435 -330.18435 331.79514 -69.529509 79.618307 985.29661 -330.18435 0 441800 -330.19094 -330.19094 3.3110778 3.8879461 3.3668825 2.6784049 -330.19094 0 441900 -330.19096 -330.19096 0.14263131 0.1376035 0.52505708 -0.23476665 -330.19096 0 442000 -330.19096 -330.19096 0.70680331 1.0870483 0.72659322 0.30676836 -330.19096 0 442100 -330.19096 -330.19096 -0.057366105 -0.031297412 -0.14607838 0.0052774737 -330.19096 0 442200 -330.19096 -330.19096 -0.16097007 -0.16447301 -0.084106457 -0.23433074 -330.19096 0 442300 -330.19096 -330.19096 -0.013805114 0.059749583 -0.068090181 -0.033074744 -330.19096 0 442388 -330.19096 -330.19096 -0.0045052213 0.0026928309 -0.0048189567 -0.011389538 -330.19096 0 Loop time of 0.642419 on 1 procs for 673 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 = -330.184345984 -330.190956772 -330.190956772 Force two-norm initial, final = 1.27672 2.92272e-05 Force max component initial, final = 1.22107 1.41117e-05 Final line search alpha, max atom move = 1 1.41117e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 81.62 Neigh | 0.030438 | 0.030438 | 0.030438 | 0.0 | 4.74 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06584 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 442388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442388 -330.11682 -330.11682 331.27767 -90.280345 87.211455 996.90191 -330.11682 0 442400 -330.12265 -330.12265 -13.425291 -14.683111 11.635253 -37.228013 -330.12265 0 442500 -330.12334 -330.12334 -15.09127 -38.407379 4.9239619 -11.790393 -330.12334 0 442600 -330.12337 -330.12337 -0.12926475 1.6477299 0.093257806 -2.128782 -330.12337 0 442700 -330.12337 -330.12337 -0.31673393 -0.34085502 -0.53063713 -0.078709625 -330.12337 0 442800 -330.12337 -330.12337 0.045342832 0.066619268 0.056634441 0.012774788 -330.12337 0 442900 -330.12337 -330.12337 0.0037498668 -0.0059379712 0.0018376693 0.015349902 -330.12337 0 443000 -330.12337 -330.12337 0.0060019863 0.0093190491 0.003994525 0.0046923848 -330.12337 0 443082 -330.12337 -330.12337 0.000215879 -1.9431002e-06 0.0018335221 -0.001183942 -330.12337 0 Loop time of 0.89823 on 1 procs for 694 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.116822523 -330.123367958 -330.123367958 Force two-norm initial, final = 1.29356 2.88051e-06 Force max component initial, final = 1.23573 2.27322e-06 Final line search alpha, max atom move = 1 2.27322e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70412 | 0.70412 | 0.70412 | 0.0 | 78.39 Neigh | 0.078276 | 0.078276 | 0.078276 | 0.0 | 8.71 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 3.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.08363 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 443082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443082 -330.05119 -330.05119 320.11797 -88.166734 91.24047 957.28016 -330.05119 0 443100 -330.0566 -330.0566 74.752911 105.53613 83.335229 35.387374 -330.0566 0 443200 -330.05704 -330.05704 4.1020934 5.4115663 -0.028874525 6.9235884 -330.05704 0 443300 -330.05705 -330.05705 -0.063884668 -0.038772333 0.041620121 -0.19450179 -330.05705 0 443400 -330.05705 -330.05705 -0.099969671 -0.18656011 -0.19526547 0.081916561 -330.05705 0 443500 -330.05705 -330.05705 -0.0011065651 -0.0094366742 -0.016387794 0.022504773 -330.05705 0 443600 -330.05705 -330.05705 -1.9255562e-05 -0.00022925101 9.4639777e-05 7.6844546e-05 -330.05705 0 443700 -330.05705 -330.05705 -3.3479183e-06 3.5265693e-05 -6.838314e-05 2.3073693e-05 -330.05705 0 443800 -330.05705 -330.05705 -5.5279027e-08 -1.0265006e-06 8.6020781e-07 4.5573378e-10 -330.05705 0 443900 -330.05705 -330.05705 -1.530172e-08 -9.0151973e-08 6.1196355e-08 -1.6949542e-08 -330.05705 0 443956 -330.05705 -330.05705 -4.416166e-09 -4.5666691e-09 1.5853424e-09 -1.0267171e-08 -330.05705 0 Loop time of 0.676274 on 1 procs for 874 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 = -330.051189346 -330.057052645 -330.057052645 Force two-norm initial, final = 1.24212 3.90803e-11 Force max component initial, final = 1.1869 1.27277e-11 Final line search alpha, max atom move = 1 1.27277e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55589 | 0.55589 | 0.55589 | 0.0 | 82.20 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 4.91 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 3.21 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.12 Other | | 0.06448 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 443956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443956 -329.99131 -329.99131 299.66224 -70.089094 91.333056 877.74277 -329.99131 0 444000 -329.996 -329.996 2.9685094 31.360841 -42.764227 20.308914 -329.996 0 444100 -329.99612 -329.99612 -6.0424251 -4.103598 -3.8186706 -10.205007 -329.99612 0 444200 -329.99612 -329.99612 2.2006434 1.2026247 3.3279851 2.0713204 -329.99612 0 444300 -329.99612 -329.99612 -0.32417178 -1.0943006 0.1555411 -0.033755793 -329.99612 0 444400 -329.99612 -329.99612 -0.039648558 -0.012832286 -0.18657267 0.08045928 -329.99612 0 444500 -329.99612 -329.99612 -0.015860835 -0.01380667 -0.01515292 -0.018622916 -329.99612 0 444600 -329.99612 -329.99612 -0.0059786321 -0.00065489821 -0.010227705 -0.007053293 -329.99612 0 444700 -329.99612 -329.99612 0.00040553749 0.00044528032 0.00045656551 0.00031476665 -329.99612 0 444800 -329.99612 -329.99612 1.4863592e-08 -1.6114831e-07 1.825942e-07 2.3144887e-08 -329.99612 0 444801 -329.99612 -329.99612 -1.7571779e-07 -1.9793523e-07 -1.5335246e-07 -1.7586569e-07 -329.99612 0 Loop time of 0.878209 on 1 procs for 845 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 = -329.991306791 -329.996122697 -329.996122697 Force two-norm initial, final = 1.13778 3.81205e-10 Force max component initial, final = 1.08854 2.4557e-10 Final line search alpha, max atom move = 1 2.4557e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76521 | 0.76521 | 0.76521 | 0.0 | 87.13 Neigh | 0.028588 | 0.028588 | 0.028588 | 0.0 | 3.26 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 2.36 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.06267 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 444801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444801 -329.93973 -329.93973 265.21169 -53.625344 84.517405 764.743 -329.93973 0 444900 -329.94329 -329.94329 -5.6559648 1.7598124 -14.675209 -4.0524978 -329.94329 0 445000 -329.94332 -329.94332 0.19864282 -0.703563 1.8469479 -0.54745642 -329.94332 0 445100 -329.94332 -329.94332 0.11098916 0.34121993 -0.48660927 0.47835681 -329.94332 0 445200 -329.94332 -329.94332 0.00055549193 -0.010081851 0.015407753 -0.0036594269 -329.94332 0 445300 -329.94332 -329.94332 -0.00098595796 -5.1843738e-05 -0.0018625787 -0.0010434515 -329.94332 0 445400 -329.94332 -329.94332 -9.7504813e-05 -9.44636e-05 -8.0663297e-05 -0.00011738754 -329.94332 0 445500 -329.94332 -329.94332 -7.6276707e-07 -3.8626256e-07 -4.5491989e-07 -1.4471188e-06 -329.94332 0 445530 -329.94332 -329.94332 -2.4060938e-06 -2.5797883e-06 -2.709876e-06 -1.9286172e-06 -329.94332 0 Loop time of 0.618557 on 1 procs for 729 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 = -329.939725963 -329.943316502 -329.943316502 Force two-norm initial, final = 0.99045 5.29418e-09 Force max component initial, final = 0.948626 3.36211e-09 Final line search alpha, max atom move = 1 3.36211e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49449 | 0.49449 | 0.49449 | 0.0 | 79.94 Neigh | 0.037736 | 0.037736 | 0.037736 | 0.0 | 6.10 Comm | 0.019055 | 0.019055 | 0.019055 | 0.0 | 3.08 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.06647 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 445530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445530 -329.89759 -329.89759 217.29612 -45.131477 70.090351 626.92947 -329.89759 0 445600 -329.89993 -329.89993 -1.7377037 -3.7879661 -1.3077931 -0.11735188 -329.89993 0 445700 -329.89997 -329.89997 0.045364012 -0.21245199 0.17356051 0.17498352 -329.89997 0 445800 -329.89998 -329.89998 0.017582531 0.079493177 -0.084742218 0.057996634 -329.89998 0 445900 -329.89998 -329.89998 0.0020703409 0.0037564766 0.0039018114 -0.0014472652 -329.89998 0 446000 -329.89998 -329.89998 -0.00028172731 -0.00028395717 -0.00030493231 -0.00025629244 -329.89998 0 446062 -329.89998 -329.89998 -2.6720526e-06 7.0797924e-06 1.3624773e-05 -2.8720723e-05 -329.89998 0 Loop time of 0.734033 on 1 procs for 532 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.897594817 -329.899975125 -329.899975125 Force two-norm initial, final = 0.811497 4.72842e-08 Force max component initial, final = 0.777842 3.56316e-08 Final line search alpha, max atom move = 1 3.56316e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60462 | 0.60462 | 0.60462 | 0.0 | 82.37 Neigh | 0.02757 | 0.02757 | 0.02757 | 0.0 | 3.76 Comm | 0.042184 | 0.042184 | 0.042184 | 0.0 | 5.75 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.05906 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 77 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 : 446062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446062 -329.86533 -329.86533 166.71755 -29.313859 52.25029 477.21622 -329.86533 0 446100 -329.86664 -329.86664 -18.914931 8.1643333 -10.33751 -54.571615 -329.86664 0 446200 -329.8667 -329.8667 1.3929466 -1.3784739 8.3664794 -2.8091656 -329.8667 0 446300 -329.8667 -329.8667 0.087869784 -0.12026998 0.25201124 0.13186809 -329.8667 0 446400 -329.8667 -329.8667 -0.050170982 -0.17006688 -0.035476118 0.055030053 -329.8667 0 446500 -329.8667 -329.8667 -0.1300334 -0.29160729 -0.11380215 0.015309254 -329.8667 0 446600 -329.8667 -329.8667 0.036866506 0.06855212 0.071624884 -0.029577485 -329.8667 0 446700 -329.8667 -329.8667 -0.001548996 -0.0001532422 -0.0021429272 -0.0023508187 -329.8667 0 446745 -329.8667 -329.8667 -0.0004554689 -0.0014289526 -1.9691264e-06 6.4515021e-05 -329.8667 0 Loop time of 1.08708 on 1 procs for 683 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865332172 -329.866697714 -329.866697714 Force two-norm initial, final = 0.61665 1.87502e-06 Force max component initial, final = 0.592198 1.77361e-06 Final line search alpha, max atom move = 1 1.77361e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91839 | 0.91839 | 0.91839 | 0.0 | 84.48 Neigh | 0.018908 | 0.018908 | 0.018908 | 0.0 | 1.74 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 3.55 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.1103 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 446745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446745 -329.84353 -329.84353 117.92875 -2.988977 34.515626 322.2596 -329.84353 0 446800 -329.84413 -329.84413 16.372218 22.761901 21.463028 4.8917243 -329.84413 0 446900 -329.84415 -329.84415 -0.45294035 -0.49787483 -0.57215786 -0.28878836 -329.84415 0 447000 -329.84415 -329.84415 -0.037956378 0.016251215 0.016884523 -0.14700487 -329.84415 0 447100 -329.84415 -329.84415 -0.049923579 0.028380236 -0.013393965 -0.16475701 -329.84415 0 447200 -329.84415 -329.84415 -0.065566597 -0.12550584 0.0033484744 -0.074542425 -329.84415 0 447300 -329.84415 -329.84415 -0.1382223 -0.23386864 -0.15107589 -0.029722375 -329.84415 0 447400 -329.84415 -329.84415 -0.056792682 -0.090478574 -0.10173517 0.021835695 -329.84415 0 447500 -329.84415 -329.84415 -0.0041261319 0.032293611 0.011629641 -0.056301648 -329.84415 0 447600 -329.84415 -329.84415 -0.00010009567 -0.00047445018 5.1437101e-05 0.00012272607 -329.84415 0 447700 -329.84415 -329.84415 -1.1360307e-07 3.4344077e-07 -2.6962081e-10 -6.8398037e-07 -329.84415 0 447800 -329.84415 -329.84415 -2.405109e-09 1.3029208e-07 1.741613e-07 -3.1166871e-07 -329.84415 0 447814 -329.84415 -329.84415 -1.6426752e-07 -1.2626845e-07 -3.4979531e-07 -1.6738785e-08 -329.84415 0 Loop time of 0.869091 on 1 procs for 1069 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 = -329.843527921 -329.844147372 -329.844147372 Force two-norm initial, final = 0.415257 4.64369e-10 Force max component initial, final = 0.399963 4.34185e-10 Final line search alpha, max atom move = 1 4.34185e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72103 | 0.72103 | 0.72103 | 0.0 | 82.96 Neigh | 0.038389 | 0.038389 | 0.038389 | 0.0 | 4.42 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 3.04 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.12 Other | | 0.08197 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 70 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 : 447814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447814 -329.83295 -329.83295 62.456857 10.430016 17.294195 159.64636 -329.83295 0 447900 -329.83311 -329.83311 1.4163135 2.85756 1.1242001 0.26718042 -329.83311 0 448000 -329.83311 -329.83311 -0.98338777 -1.2617105 -0.19040329 -1.4980495 -329.83311 0 448100 -329.83311 -329.83311 -0.20362471 0.16738149 -0.46005667 -0.31819895 -329.83311 0 448200 -329.83311 -329.83311 0.0013169558 0.0041575365 0.0050354406 -0.0052421096 -329.83311 0 448233 -329.83311 -329.83311 -0.015931518 -0.021015011 -0.013570346 -0.013209196 -329.83311 0 Loop time of 0.335311 on 1 procs for 419 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832952221 -329.83310799 -329.83310799 Force two-norm initial, final = 0.206041 3.5147e-05 Force max component initial, final = 0.198161 2.60863e-05 Final line search alpha, max atom move = 1 2.60863e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27378 | 0.27378 | 0.27378 | 0.0 | 81.65 Neigh | 0.017271 | 0.017271 | 0.017271 | 0.0 | 5.15 Comm | 0.011071 | 0.011071 | 0.011071 | 0.0 | 3.30 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.0327 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 448233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448233 -329.83399 -329.83399 -3.4376402 -0.78682053 -0.017538457 -9.5085617 -329.83399 0 448300 -329.83401 -329.83401 -1.9999486 -4.0317722 -0.54810936 -1.4199642 -329.83401 0 448400 -329.83401 -329.83401 -0.8135524 -0.017405552 0.017850322 -2.441102 -329.83401 0 448500 -329.83401 -329.83401 -0.17283947 -0.49038233 0.18910016 -0.21723625 -329.83401 0 448600 -329.83401 -329.83401 0.0038048632 -0.0016207893 -0.0014144578 0.014449837 -329.83401 0 448700 -329.83401 -329.83401 -1.1484687e-05 -0.003079413 0.0029548766 9.0082409e-05 -329.83401 0 448781 -329.83401 -329.83401 3.4895983e-05 1.4037133e-06 7.3708432e-05 2.9575804e-05 -329.83401 0 Loop time of 0.492448 on 1 procs for 548 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 = -329.833992181 -329.834008762 -329.834008762 Force two-norm initial, final = 0.02091 1.03172e-07 Force max component initial, final = 0.0118031 9.14953e-08 Final line search alpha, max atom move = 1 9.14953e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42698 | 0.42698 | 0.42698 | 0.0 | 86.70 Neigh | 0.0042264 | 0.0042264 | 0.0042264 | 0.0 | 0.86 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 3.30 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.11 Other | | 0.04435 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 448781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448781 -329.84645 -329.84645 -65.988368 -7.5931562 -17.085482 -173.28646 -329.84645 0 448800 -329.84666 -329.84666 -9.9522879 -11.657437 -6.0227292 -12.176698 -329.84666 0 448900 -329.84667 -329.84667 -3.5994993 -2.7242892 -0.36622299 -7.7079857 -329.84667 0 449000 -329.84668 -329.84668 -0.41618601 -0.74191239 0.52731379 -1.0339594 -329.84668 0 449100 -329.84668 -329.84668 -0.37025313 -1.0919547 0.29919943 -0.31800408 -329.84668 0 449200 -329.84668 -329.84668 -0.46682262 -0.49794779 -0.29530437 -0.60721571 -329.84668 0 449300 -329.84668 -329.84668 -0.10947809 0.013613927 -0.09225943 -0.24978877 -329.84668 0 449377 -329.84668 -329.84668 0.0039328074 0.0039529492 0.0031596157 0.0046858574 -329.84668 0 Loop time of 0.600343 on 1 procs for 596 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 = -329.846453268 -329.846676159 -329.846676159 Force two-norm initial, final = 0.225188 1.70669e-05 Force max component initial, final = 0.215103 5.81665e-06 Final line search alpha, max atom move = 1 5.81665e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49321 | 0.49321 | 0.49321 | 0.0 | 82.15 Neigh | 0.017391 | 0.017391 | 0.017391 | 0.0 | 2.90 Comm | 0.029305 | 0.029305 | 0.029305 | 0.0 | 4.88 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.05971 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 449377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449377 -329.86969 -329.86969 -116.57536 8.8673762 -33.968507 -324.62495 -329.86969 0 449400 -329.87036 -329.87036 10.124691 24.464011 -1.1877783 7.0978405 -329.87036 0 449500 -329.87042 -329.87042 2.0038919 4.6257647 4.2592563 -2.8733453 -329.87042 0 449600 -329.87042 -329.87042 0.29142088 0.6436736 0.42318373 -0.1925947 -329.87042 0 449700 -329.87042 -329.87042 0.071830031 0.0038571375 0.15355022 0.058082736 -329.87042 0 449800 -329.87042 -329.87042 -0.020872203 -0.0063925249 -0.029555382 -0.026668703 -329.87042 0 449879 -329.87042 -329.87042 0.0091503857 0.0075734142 0.010819434 0.009058309 -329.87042 0 Loop time of 0.451027 on 1 procs for 502 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 = -329.86969115 -329.870416515 -329.870416515 Force two-norm initial, final = 0.420128 2.55867e-05 Force max component initial, final = 0.402938 1.34281e-05 Final line search alpha, max atom move = 1 1.34281e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36083 | 0.36083 | 0.36083 | 0.0 | 80.00 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 4.81 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 6.39 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.11 Other | | 0.03906 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 449879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449879 -329.90296 -329.90296 -163.78775 28.405729 -51.210505 -468.55848 -329.90296 0 449900 -329.90433 -329.90433 -38.79316 -105.54698 23.566046 -34.398547 -329.90433 0 450000 -329.90446 -329.90446 0.16832244 -1.1649759 0.47468799 1.1952552 -329.90446 0 450100 -329.90446 -329.90446 -0.054981764 -0.23020506 -0.0071291748 0.072388943 -329.90446 0 450200 -329.90446 -329.90446 0.016602078 0.074241898 -0.090272192 0.065836527 -329.90446 0 450300 -329.90446 -329.90446 -0.00034950881 0.0013238028 -0.0028056723 0.00043334308 -329.90446 0 450353 -329.90446 -329.90446 0.00021336806 0.00056797953 0.0014013755 -0.0013292509 -329.90446 0 Loop time of 0.359808 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 = -329.902958924 -329.904456045 -329.904456045 Force two-norm initial, final = 0.606634 2.53195e-06 Force max component initial, final = 0.581533 1.73902e-06 Final line search alpha, max atom move = 1 1.73902e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29241 | 0.29241 | 0.29241 | 0.0 | 81.27 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 5.68 Comm | 0.011962 | 0.011962 | 0.011962 | 0.0 | 3.32 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.13 Other | | 0.03446 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 450353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450353 -329.94588 -329.94588 -214.25784 33.473996 -67.713254 -608.53425 -329.94588 0 450400 -329.94836 -329.94836 -0.25657729 -4.9286017 4.1646034 -0.0057336063 -329.94836 0 450500 -329.94842 -329.94842 0.44417929 -0.97372081 -1.9960461 4.3023048 -329.94842 0 450600 -329.94842 -329.94842 0.018973906 0.35352721 0.27141305 -0.56801855 -329.94842 0 450700 -329.94842 -329.94842 -0.36482426 -0.086551651 -0.4437753 -0.56414584 -329.94842 0 450800 -329.94842 -329.94842 0.0099041367 0.084158119 -0.024428712 -0.030016998 -329.94842 0 450900 -329.94842 -329.94842 0.00066791735 0.00036642896 0.001482232 0.00015509109 -329.94842 0 451000 -329.94842 -329.94842 9.9059874e-05 7.215804e-06 0.00013559558 0.00015436824 -329.94842 0 451100 -329.94842 -329.94842 -2.3755044e-05 -2.3061682e-05 -2.4111203e-05 -2.4092247e-05 -329.94842 0 451200 -329.94842 -329.94842 7.9914763e-09 8.0865892e-09 3.7590839e-08 -2.1702999e-08 -329.94842 0 451277 -329.94842 -329.94842 -8.4744581e-10 8.5289642e-12 -1.707535e-09 -8.433314e-10 -329.94842 0 Loop time of 0.643485 on 1 procs for 924 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.945882767 -329.948422324 -329.948422324 Force two-norm initial, final = 0.78705 4.39793e-12 Force max component initial, final = 0.755148 2.11855e-12 Final line search alpha, max atom move = 1 2.11855e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54089 | 0.54089 | 0.54089 | 0.0 | 84.06 Neigh | 0.021189 | 0.021189 | 0.021189 | 0.0 | 3.29 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 3.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.12 Other | | 0.06052 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 451277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451277 -329.99828 -329.99828 -259.98353 35.358009 -79.351127 -735.95746 -329.99828 0 451300 -330.00184 -330.00184 -45.718048 0.30533515 -155.49302 18.033544 -330.00184 0 451400 -330.00205 -330.00205 1.7716766 2.3183834 3.6666525 -0.67000625 -330.00205 0 451500 -330.00205 -330.00205 -0.12880516 0.17862705 -0.43901262 -0.12602992 -330.00205 0 451600 -330.00205 -330.00205 0.14799035 0.14661678 0.15591576 0.14143853 -330.00205 0 451700 -330.00205 -330.00205 0.0025566493 0.0034536188 0.0017376386 0.0024786905 -330.00205 0 451799 -330.00205 -330.00205 6.4319315e-07 1.6749663e-05 1.9720511e-05 -3.4540594e-05 -330.00205 0 Loop time of 0.398589 on 1 procs for 522 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 = -329.998283599 -330.002049009 -330.002049009 Force two-norm initial, final = 0.950602 8.30826e-08 Force max component initial, final = 0.913096 4.28589e-08 Final line search alpha, max atom move = 1 4.28589e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31881 | 0.31881 | 0.31881 | 0.0 | 79.99 Neigh | 0.028544 | 0.028544 | 0.028544 | 0.0 | 7.16 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 3.36 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.13 Other | | 0.03723 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 451799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451799 -330.05923 -330.05923 -288.89932 49.649781 -82.751329 -833.59642 -330.05923 0 451800 -330.05952 -330.05952 250.07082 403.58822 327.80814 18.816099 -330.05952 0 451900 -330.06415 -330.06415 -43.876609 -85.562509 -16.106732 -29.960585 -330.06415 0 452000 -330.06418 -330.06418 0.58261265 -0.13883165 1.0746356 0.81203402 -330.06418 0 452100 -330.06418 -330.06418 0.73962119 1.7197316 -0.25626686 0.75539887 -330.06418 0 452200 -330.06418 -330.06418 -0.010733679 -0.46584587 0.99940224 -0.56575741 -330.06418 0 452300 -330.06418 -330.06418 0.0023580522 0.0066274618 0.0023944573 -0.0019477624 -330.06418 0 452400 -330.06418 -330.06418 -0.0024376869 -0.0035720279 0.00037344754 -0.0041144803 -330.06418 0 452500 -330.06418 -330.06418 1.9862467e-06 4.9208476e-05 -0.00011471321 7.1463475e-05 -330.06418 0 452600 -330.06418 -330.06418 -6.2937079e-08 -1.051224e-07 -4.2954929e-08 -4.0733912e-08 -330.06418 0 452625 -330.06418 -330.06418 -5.1936717e-09 2.4565175e-09 -4.9818373e-09 -1.3055695e-08 -330.06418 0 Loop time of 0.624998 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059227797 -330.064177097 -330.064177097 Force two-norm initial, final = 1.0763 2.23836e-11 Force max component initial, final = 1.03399 1.61968e-11 Final line search alpha, max atom move = 1 1.61968e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51454 | 0.51454 | 0.51454 | 0.0 | 82.33 Neigh | 0.027554 | 0.027554 | 0.027554 | 0.0 | 4.41 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 3.29 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.13 Other | | 0.06141 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 452625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452625 -330.12617 -330.12617 -299.08571 68.492131 -79.854341 -885.89493 -330.12617 0 452700 -330.13193 -330.13193 -55.029998 -12.036496 -143.28305 -9.7704465 -330.13193 0 452800 -330.13199 -330.13199 1.0934336 -4.3078189 -0.12760536 7.7157251 -330.13199 0 452900 -330.132 -330.132 -0.78510658 0.47653126 -2.6797241 -0.15212693 -330.132 0 453000 -330.132 -330.132 0.99904946 0.86706923 0.75776077 1.3723184 -330.132 0 453100 -330.132 -330.132 -0.0047110983 0.0081481539 -0.023270265 0.00098881648 -330.132 0 453200 -330.132 -330.132 -0.0082987454 -0.011903684 -0.038553094 0.025560542 -330.132 0 453300 -330.132 -330.132 -0.00015280312 -0.00047408554 -0.00077534101 0.00079101718 -330.132 0 453400 -330.132 -330.132 2.5096167e-08 -5.4181835e-07 2.3338628e-07 3.8372057e-07 -330.132 0 453500 -330.132 -330.132 6.983914e-11 -8.5083771e-09 8.4195731e-09 2.9832134e-10 -330.132 0 453550 -330.132 -330.132 4.6340485e-09 8.9313312e-09 -5.4178003e-09 1.0388615e-08 -330.132 0 Loop time of 0.655131 on 1 procs for 925 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 = -330.126173152 -330.131998124 -330.131998124 Force two-norm initial, final = 1.14493 1.83885e-11 Force max component initial, final = 1.09859 1.28853e-11 Final line search alpha, max atom move = 1 1.28853e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53963 | 0.53963 | 0.53963 | 0.0 | 82.37 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 4.79 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 3.25 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.12 Other | | 0.06187 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453550 -330.19479 -330.19479 -293.94018 76.026683 -74.126848 -883.72039 -330.19479 0 453600 -330.20085 -330.20085 12.662438 34.753645 -11.95227 15.18594 -330.20085 0 453700 -330.20095 -330.20095 0.54823066 4.4875513 -0.18167431 -2.661185 -330.20095 0 453800 -330.20095 -330.20095 7.4758155e-05 0.32398982 -0.16522159 -0.15854396 -330.20095 0 453900 -330.20095 -330.20095 -0.027917838 -0.027285602 -0.029083735 -0.027384178 -330.20095 0 454000 -330.20095 -330.20095 -0.00031288344 -0.00053094773 -0.00095118259 0.00054347999 -330.20095 0 454100 -330.20095 -330.20095 -2.7374574e-08 -3.0979038e-08 -1.8579143e-08 -3.2565541e-08 -330.20095 0 454200 -330.20095 -330.20095 -4.1294541e-09 -8.4999098e-09 1.8753702e-08 -2.2642154e-08 -330.20095 0 454251 -330.20095 -330.20095 4.6534006e-09 5.0263611e-09 -7.3859927e-10 9.6724401e-09 -330.20095 0 Loop time of 0.50216 on 1 procs for 701 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 = -330.194793019 -330.200953946 -330.200953946 Force two-norm initial, final = 1.14389 1.56787e-11 Force max component initial, final = 1.09561 1.19943e-11 Final line search alpha, max atom move = 1 1.19943e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41053 | 0.41053 | 0.41053 | 0.0 | 81.75 Neigh | 0.028066 | 0.028066 | 0.028066 | 0.0 | 5.59 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 3.28 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.12 Other | | 0.04638 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 454251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454251 -330.25914 -330.25914 -273.73957 66.284572 -66.338326 -821.16496 -330.25914 0 454300 -330.26474 -330.26474 3.8262077 14.726611 -27.64581 24.397822 -330.26474 0 454400 -330.26489 -330.26489 4.6325109 0.96346654 3.3722104 9.5618558 -330.26489 0 454500 -330.2649 -330.2649 0.060378971 0.074532194 0.11270047 -0.0060957462 -330.2649 0 454600 -330.2649 -330.2649 0.046727036 0.0053111221 0.01558541 0.11928457 -330.2649 0 454700 -330.2649 -330.2649 -0.023018751 -0.056539322 0.04653551 -0.05905244 -330.2649 0 454800 -330.2649 -330.2649 -0.0061632049 0.0048391635 -0.0028820519 -0.020446726 -330.2649 0 454900 -330.2649 -330.2649 0.00027530722 -0.001721564 0.0046565461 -0.0021090604 -330.2649 0 455000 -330.2649 -330.2649 -1.055933e-06 0.00034577209 0.00063643893 -0.00098537883 -330.2649 0 455017 -330.2649 -330.2649 1.7124894e-05 2.4769391e-05 3.5108875e-05 -8.5035847e-06 -330.2649 0 Loop time of 0.563921 on 1 procs for 766 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 = -330.259141009 -330.264898723 -330.264898723 Force two-norm initial, final = 1.06409 4.03834e-07 Force max component initial, final = 1.0178 9.67272e-08 Final line search alpha, max atom move = 1 9.67272e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45979 | 0.45979 | 0.45979 | 0.0 | 81.54 Neigh | 0.031517 | 0.031517 | 0.031517 | 0.0 | 5.59 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 3.29 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.12 Other | | 0.05325 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455017 -330.312 -330.312 -233.21364 41.387333 -55.755383 -685.27286 -330.312 0 455100 -330.3164 -330.3164 -9.2848002 4.7730356 -27.217006 -5.4104301 -330.3164 0 455200 -330.31644 -330.31644 1.0423587 -0.49146178 3.0256492 0.5928888 -330.31644 0 455300 -330.31644 -330.31644 1.9611447 4.5924199 0.83102003 0.45999424 -330.31644 0 455400 -330.31645 -330.31645 2.5389941 2.6297525 1.8890904 3.0981394 -330.31645 0 455500 -330.31645 -330.31645 0.1992689 0.2188422 0.24829524 0.13066926 -330.31645 0 455600 -330.31645 -330.31645 0.053078247 -0.050270348 0.050790514 0.15871458 -330.31645 0 455700 -330.31645 -330.31645 0.0056174163 -0.027804525 0.0036360248 0.041020749 -330.31645 0 455800 -330.31645 -330.31645 0.00064628505 0.00087438461 0.0010892607 -2.4790173e-05 -330.31645 0 455900 -330.31645 -330.31645 8.8122655e-06 1.1416485e-05 5.8869496e-06 9.1333621e-06 -330.31645 0 456000 -330.31645 -330.31645 7.6945756e-07 7.586312e-07 2.8375427e-07 1.2659872e-06 -330.31645 0 456090 -330.31645 -330.31645 1.2518476e-08 1.2817244e-08 1.3120395e-08 1.1617789e-08 -330.31645 0 Loop time of 0.734982 on 1 procs for 1073 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.312004464 -330.316445776 -330.316445776 Force two-norm initial, final = 0.888433 2.80339e-11 Force max component initial, final = 0.849171 1.62556e-11 Final line search alpha, max atom move = 1 1.62556e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.612 | 0.612 | 0.612 | 0.0 | 83.27 Neigh | 0.029204 | 0.029204 | 0.029204 | 0.0 | 3.97 Comm | 0.023511 | 0.023511 | 0.023511 | 0.0 | 3.20 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.12 Other | | 0.06921 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 85 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 : 456090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456090 -330.34582 -330.34582 -157.72871 12.860927 -39.534799 -446.51224 -330.34582 0 456100 -330.34748 -330.34748 40.048587 29.980716 -46.728732 136.89378 -330.34748 0 456200 -330.34802 -330.34802 -6.4748213 -8.9541386 -2.9359386 -7.5343867 -330.34802 0 456300 -330.34803 -330.34803 0.18912744 0.17172678 0.60565333 -0.20999779 -330.34803 0 456400 -330.34803 -330.34803 0.20648591 0.27946345 0.21441703 0.12557724 -330.34803 0 456500 -330.34803 -330.34803 -0.24043189 -0.33939812 -0.30367398 -0.078223571 -330.34803 0 456600 -330.34803 -330.34803 -0.020026706 -0.004974315 -0.023871285 -0.031234518 -330.34803 0 456700 -330.34803 -330.34803 -0.012275418 -0.016672818 -0.076153077 0.05599964 -330.34803 0 456800 -330.34803 -330.34803 -0.016538356 0.14709022 -0.19625516 -0.00045012855 -330.34803 0 456900 -330.34803 -330.34803 0.001433715 0.00087341273 0.0030386651 0.00038906727 -330.34803 0 457000 -330.34803 -330.34803 1.1503581e-05 -5.638862e-05 -0.00033956413 0.0004304635 -330.34803 0 457100 -330.34803 -330.34803 -5.9933108e-06 -5.5882661e-06 -3.4384589e-06 -8.9532074e-06 -330.34803 0 457200 -330.34803 -330.34803 3.8362321e-09 1.4354207e-08 1.4445961e-08 -1.7291472e-08 -330.34803 0 457235 -330.34803 -330.34803 -1.5313636e-10 1.5506649e-09 1.5028606e-10 -2.16036e-09 -330.34803 0 Loop time of 0.839913 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345817358 -330.348034128 -330.348034128 Force two-norm initial, final = 0.58014 1.35297e-11 Force max component initial, final = 0.553192 3.83833e-12 Final line search alpha, max atom move = 1 3.83833e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69569 | 0.69569 | 0.69569 | 0.0 | 82.83 Neigh | 0.033373 | 0.033373 | 0.033373 | 0.0 | 3.97 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 3.26 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.13 Other | | 0.08218 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457235 -330.35459 -330.35459 -24.463711 4.9581375 -11.496227 -66.853043 -330.35459 0 457300 -330.35485 -330.35485 -1.1171762 -3.1487473 -1.545127 1.3423456 -330.35485 0 457400 -330.35486 -330.35486 0.49403654 3.7089723 -1.210725 -1.0161376 -330.35486 0 457500 -330.35486 -330.35486 -0.96997818 -3.0295904 0.36066474 -0.2410089 -330.35486 0 457600 -330.35486 -330.35486 0.28231175 0.22646786 0.29952823 0.32093917 -330.35486 0 457700 -330.35486 -330.35486 0.27409482 0.14926707 0.37858277 0.29443461 -330.35486 0 457800 -330.35486 -330.35486 0.15239149 0.0062694517 0.22969596 0.22120907 -330.35486 0 457900 -330.35486 -330.35486 0.095482195 0.073765308 0.17350222 0.039179057 -330.35486 0 458000 -330.35486 -330.35486 0.00067978094 -0.019355867 0.0274737 -0.0060784896 -330.35486 0 458100 -330.35486 -330.35486 0.0010411366 0.00082372778 0.00099840553 0.0013012766 -330.35486 0 458200 -330.35486 -330.35486 1.9584758e-07 -6.5134304e-06 4.1223419e-06 2.9786313e-06 -330.35486 0 458300 -330.35486 -330.35486 -6.4263335e-09 -1.0032128e-07 -3.9823424e-08 1.208657e-07 -330.35486 0 458400 -330.35486 -330.35486 -1.3146978e-08 -1.0048993e-08 -2.0456837e-08 -8.9351027e-09 -330.35486 0 458466 -330.35486 -330.35486 -4.9721835e-09 1.9058175e-09 -1.6386783e-09 -1.518369e-08 -330.35486 0 Loop time of 0.926033 on 1 procs for 1231 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354591826 -330.35486144 -330.35486144 Force two-norm initial, final = 0.102021 1.92198e-11 Force max component initial, final = 0.0828127 1.88089e-11 Final line search alpha, max atom move = 1 1.88089e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78293 | 0.78293 | 0.78293 | 0.0 | 84.55 Neigh | 0.018158 | 0.018158 | 0.018158 | 0.0 | 1.96 Comm | 0.029479 | 0.029479 | 0.029479 | 0.0 | 3.18 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.12 Other | | 0.0941 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 458466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458466 -330.33475 -330.33475 169.57187 22.743545 33.154299 452.81778 -330.33475 0 458500 -330.3364 -330.3364 5.3556991 2.7449661 7.0349527 6.2871784 -330.3364 0 458600 -330.33646 -330.33646 -0.15827124 -2.6101342 1.5333859 0.60193454 -330.33646 0 458700 -330.33646 -330.33646 -0.020815903 -0.12424973 0.14724692 -0.085444903 -330.33646 0 458800 -330.33646 -330.33646 0.44864109 0.41261076 0.27367594 0.65963657 -330.33646 0 458900 -330.33646 -330.33646 0.00072007668 0.0043290744 0.0012693635 -0.0034382079 -330.33646 0 459000 -330.33646 -330.33646 7.8845301e-06 1.1752964e-05 3.0474059e-05 -1.8573432e-05 -330.33646 0 459100 -330.33646 -330.33646 2.7531553e-06 2.1016637e-06 3.9523919e-06 2.2054102e-06 -330.33646 0 459200 -330.33646 -330.33646 6.6065167e-07 6.7183742e-07 6.5594588e-07 6.541717e-07 -330.33646 0 459300 -330.33646 -330.33646 -4.0281796e-09 1.8754586e-09 -1.9564311e-08 5.6043132e-09 -330.33646 0 459363 -330.33646 -330.33646 -5.8479959e-10 -2.0109691e-09 2.8218674e-10 -2.5616424e-11 -330.33646 0 Loop time of 0.638922 on 1 procs for 897 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334751915 -330.336460906 -330.336460906 Force two-norm initial, final = 0.586736 4.67644e-12 Force max component initial, final = 0.560903 2.49159e-12 Final line search alpha, max atom move = 1 2.49159e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53825 | 0.53825 | 0.53825 | 0.0 | 84.24 Neigh | 0.016907 | 0.016907 | 0.016907 | 0.0 | 2.65 Comm | 0.020373 | 0.020373 | 0.020373 | 0.0 | 3.19 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.03 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.12 Other | | 0.06244 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 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 : 459363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459363 -330.29181 -330.29181 271.88731 -11.043849 63.198194 763.50757 -330.29181 0 459400 -330.29595 -330.29595 22.964128 5.0488681 8.6192569 55.224258 -330.29595 0 459500 -330.2961 -330.2961 2.209565 10.632037 4.865667 -8.8690087 -330.2961 0 459600 -330.29611 -330.29611 0.28430699 0.67254026 -0.37041469 0.55079542 -330.29611 0 459700 -330.29611 -330.29611 0.31005065 0.49590759 -0.22618534 0.66042969 -330.29611 0 459800 -330.29611 -330.29611 -0.01810004 -0.20888588 0.12911432 0.025471441 -330.29611 0 459900 -330.29611 -330.29611 -0.011883582 0.088639434 -0.038665211 -0.085624969 -330.29611 0 460000 -330.29611 -330.29611 -0.016474476 -0.026056353 -0.0063215515 -0.017045523 -330.29611 0 460100 -330.29611 -330.29611 -0.0035581965 -0.0033838535 -0.0035017982 -0.0037889378 -330.29611 0 460200 -330.29611 -330.29611 -5.6974063e-08 4.840892e-07 -7.4179833e-07 8.6786943e-08 -330.29611 0 460221 -330.29611 -330.29611 2.9733544e-09 1.4403681e-09 -3.0143379e-09 1.0494033e-08 -330.29611 0 Loop time of 0.656349 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.291810828 -330.296108742 -330.296108742 Force two-norm initial, final = 0.987646 5.93848e-11 Force max component initial, final = 0.945875 1.73546e-11 Final line search alpha, max atom move = 1 1.73546e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53175 | 0.53175 | 0.53175 | 0.0 | 81.02 Neigh | 0.03879 | 0.03879 | 0.03879 | 0.0 | 5.91 Comm | 0.022173 | 0.022173 | 0.022173 | 0.0 | 3.38 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.06267 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460221 -330.23462 -330.23462 313.14325 -55.563594 81.767225 913.22611 -330.23462 0 460300 -330.24037 -330.24037 4.6700086 0.083074892 9.485353 4.4415979 -330.24037 0 460400 -330.24047 -330.24047 0.079631599 -0.23234205 0.040193979 0.43104287 -330.24047 0 460500 -330.24047 -330.24047 0.0033445256 -0.0053625813 -0.029310705 0.044706863 -330.24047 0 460600 -330.24048 -330.24048 -0.0067090311 0.081276341 -0.071992261 -0.029411172 -330.24048 0 460700 -330.24048 -330.24048 -9.710668e-07 4.8097373e-05 4.2788114e-05 -9.3798688e-05 -330.24048 0 460800 -330.24048 -330.24048 8.3159881e-07 -3.6567111e-06 1.6848082e-05 -1.0696574e-05 -330.24048 0 460900 -330.24048 -330.24048 5.2727903e-09 5.3648092e-09 -4.5242905e-08 5.5696467e-08 -330.24048 0 460954 -330.24048 -330.24048 -5.652242e-09 -5.3132248e-09 -8.484169e-09 -3.1593323e-09 -330.24048 0 Loop time of 0.535273 on 1 procs for 733 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 = -330.234621795 -330.240475006 -330.240475006 Force two-norm initial, final = 1.18385 1.46324e-11 Force max component initial, final = 1.13157 1.05145e-11 Final line search alpha, max atom move = 1 1.05145e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43813 | 0.43813 | 0.43813 | 0.0 | 81.85 Neigh | 0.028277 | 0.028277 | 0.028277 | 0.0 | 5.28 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 3.29 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.13 Other | | 0.05046 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460954 -330.17027 -330.17027 324.84636 -86.351491 92.933211 967.95737 -330.17027 0 461000 -330.17646 -330.17646 -1.5664119 -5.5788594 -10.250393 11.130017 -330.17646 0 461100 -330.1766 -330.1766 1.8722855 6.0289098 0.87258897 -1.2846421 -330.1766 0 461200 -330.17661 -330.17661 -0.12356342 -0.8383896 0.072581938 0.39511741 -330.17661 0 461300 -330.17661 -330.17661 -0.080431103 -0.82897784 0.16955615 0.41812837 -330.17661 0 461400 -330.17661 -330.17661 0.013616959 0.0089222366 0.018986817 0.012941824 -330.17661 0 461442 -330.17661 -330.17661 0.0012236152 7.5080466e-05 0.0017958984 0.0017998666 -330.17661 0 Loop time of 0.372889 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170265564 -330.176605875 -330.176605875 Force two-norm initial, final = 1.25747 9.66785e-06 Force max component initial, final = 1.19964 2.73553e-06 Final line search alpha, max atom move = 1 2.73553e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29187 | 0.29187 | 0.29187 | 0.0 | 78.27 Neigh | 0.034057 | 0.034057 | 0.034057 | 0.0 | 9.13 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 3.48 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.12 Other | | 0.03347 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461442 -330.13405 -330.13405 191.16564 53.067393 -6.1548672 526.5844 -330.13405 0 461500 -330.13594 -330.13594 -16.590243 -17.432745 -7.4591846 -24.8788 -330.13594 0 461600 -330.13596 -330.13596 -0.38939059 0.34300508 -1.2528762 -0.25830067 -330.13596 0 461700 -330.13596 -330.13596 -0.026455555 -0.026850019 -0.0216952 -0.030821447 -330.13596 0 461800 -330.13596 -330.13596 0.0001195142 0.001723087 -0.0017037304 0.00033918599 -330.13596 0 461900 -330.13596 -330.13596 2.7713617e-09 4.245928e-08 -1.952105e-08 -1.4624144e-08 -330.13596 0 461951 -330.13596 -330.13596 -6.0260328e-09 -7.094538e-09 -8.9435656e-09 -2.0399949e-09 -330.13596 0 Loop time of 0.395528 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134054595 -330.135963153 -330.135963153 Force two-norm initial, final = 0.681966 1.65934e-11 Force max component initial, final = 0.652773 1.1089e-11 Final line search alpha, max atom move = 1 1.1089e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31757 | 0.31757 | 0.31757 | 0.0 | 80.29 Neigh | 0.026415 | 0.026415 | 0.026415 | 0.0 | 6.68 Comm | 0.013242 | 0.013242 | 0.013242 | 0.0 | 3.35 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.03773 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461951 -330.06052 -330.06052 333.24543 -87.149834 81.688599 1005.1975 -330.06052 0 462000 -330.06686 -330.06686 67.490016 7.5918946 88.100003 106.77815 -330.06686 0 462100 -330.067 -330.067 -1.1571559 -1.0094632 -2.7878097 0.32580528 -330.067 0 462200 -330.067 -330.067 -0.059096308 0.25851857 -0.0037740167 -0.43203348 -330.067 0 462300 -330.067 -330.067 0.0019878423 0.028093652 0.002221511 -0.024351637 -330.067 0 462400 -330.067 -330.067 0.00030351379 0.00033733831 0.0003836955 0.00018950757 -330.067 0 462500 -330.067 -330.067 4.3912563e-06 3.9240735e-06 4.4452974e-06 4.8043981e-06 -330.067 0 462600 -330.067 -330.067 2.0658498e-07 2.8078261e-07 1.5985574e-07 1.7911658e-07 -330.067 0 462615 -330.067 -330.067 -1.3945755e-08 -1.2448104e-08 6.1109599e-09 -3.550012e-08 -330.067 0 Loop time of 0.53751 on 1 procs for 664 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 = -330.060519496 -330.067000294 -330.067000294 Force two-norm initial, final = 1.30237 7.72156e-11 Force max component initial, final = 1.24626 4.4005e-11 Final line search alpha, max atom move = 1 4.4005e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4299 | 0.4299 | 0.4299 | 0.0 | 79.98 Neigh | 0.036543 | 0.036543 | 0.036543 | 0.0 | 6.80 Comm | 0.018276 | 0.018276 | 0.018276 | 0.0 | 3.40 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.052 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 462615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462615 -329.99688 -329.99688 316.30793 -74.373002 84.967759 938.32902 -329.99688 0 462700 -330.00236 -330.00236 -3.195565 -11.414377 -19.131519 20.959201 -330.00236 0 462800 -330.00238 -330.00238 0.84511344 0.69723628 0.75502858 1.0830755 -330.00238 0 462900 -330.00238 -330.00238 0.1278582 0.0037377915 0.38923875 -0.0094019502 -330.00238 0 463000 -330.00238 -330.00238 0.061537038 0.015889912 0.075769878 0.092951323 -330.00238 0 463100 -330.00238 -330.00238 0.0056025112 0.00015391227 -0.003424825 0.020078446 -330.00238 0 463200 -330.00238 -330.00238 0.0019181334 0.0020302188 -0.0011581222 0.0048823035 -330.00238 0 463221 -330.00238 -330.00238 -0.0024671574 0.0013291565 0.00023238371 -0.0089630123 -330.00238 0 Loop time of 0.468169 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996879263 -330.00238171 -330.00238171 Force two-norm initial, final = 1.21489 1.53094e-05 Force max component initial, final = 1.16364 1.11135e-05 Final line search alpha, max atom move = 1 1.11135e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3787 | 0.3787 | 0.3787 | 0.0 | 80.89 Neigh | 0.02852 | 0.02852 | 0.02852 | 0.0 | 6.09 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 3.30 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04486 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 463221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463221 -329.94101 -329.94101 287.1104 -56.996523 82.749609 835.57812 -329.94101 0 463300 -329.94525 -329.94525 -36.145651 -14.056119 -55.469113 -38.911721 -329.94525 0 463400 -329.94529 -329.94529 -1.3227575 -4.1710305 1.6619919 -1.459234 -329.94529 0 463500 -329.94529 -329.94529 -0.42359959 -0.15759608 -0.44569606 -0.66750663 -329.94529 0 463600 -329.94529 -329.94529 0.059820943 -0.051857759 0.71288779 -0.4815672 -329.94529 0 463700 -329.94529 -329.94529 0.0016619665 -0.0011254352 -0.0071659013 0.013277236 -329.94529 0 463800 -329.94529 -329.94529 0.0018785712 -0.00053248318 0.0039225603 0.0022456367 -329.94529 0 463900 -329.94529 -329.94529 5.5869676e-06 8.4079918e-06 4.1536068e-06 4.1993044e-06 -329.94529 0 464000 -329.94529 -329.94529 -4.6736962e-07 -4.960318e-07 -4.0260307e-07 -5.0347399e-07 -329.94529 0 464015 -329.94529 -329.94529 4.0482257e-08 -3.5612509e-09 6.3206215e-08 6.1801806e-08 -329.94529 0 Loop time of 0.602543 on 1 procs for 794 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.941014987 -329.945290199 -329.945290199 Force two-norm initial, final = 1.08093 1.10348e-10 Force max component initial, final = 1.03647 7.84185e-11 Final line search alpha, max atom move = 1 7.84185e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48787 | 0.48787 | 0.48787 | 0.0 | 80.97 Neigh | 0.036573 | 0.036573 | 0.036573 | 0.0 | 6.07 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 3.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.0572 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 101 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 : 464015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464015 -329.89444 -329.89444 242.45564 -48.819733 72.478028 703.70864 -329.89444 0 464100 -329.8974 -329.8974 -29.387432 -21.333997 -35.100109 -31.728189 -329.8974 0 464200 -329.89742 -329.89742 -0.38187456 2.6966818 -3.3601745 -0.482131 -329.89742 0 464300 -329.89742 -329.89742 0.0090367378 -0.032991393 -0.055466914 0.11556852 -329.89742 0 464400 -329.89742 -329.89742 0.30575246 0.44640668 0.19284707 0.27800362 -329.89742 0 464500 -329.89742 -329.89742 -0.00015827006 -9.1560069e-05 -0.00030948493 -7.3765172e-05 -329.89742 0 464600 -329.89742 -329.89742 1.2010986e-07 2.2797877e-06 5.8883699e-06 -7.807828e-06 -329.89742 0 464700 -329.89742 -329.89742 -1.5105533e-09 -1.5583743e-08 -9.4042996e-09 2.0456382e-08 -329.89742 0 464800 -329.89742 -329.89742 1.6095634e-08 1.5474569e-08 1.2193652e-08 2.061868e-08 -329.89742 0 464844 -329.89742 -329.89742 2.4360293e-09 3.2160372e-09 2.1456119e-09 1.9464387e-09 -329.89742 0 Loop time of 0.6169 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 = -329.89443732 -329.897423115 -329.897423115 Force two-norm initial, final = 0.910007 6.96389e-12 Force max component initial, final = 0.873096 3.99139e-12 Final line search alpha, max atom move = 1 3.99139e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50946 | 0.50946 | 0.50946 | 0.0 | 82.58 Neigh | 0.027063 | 0.027063 | 0.027063 | 0.0 | 4.39 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 3.21 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.13 Other | | 0.05968 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464844 -329.85759 -329.85759 190.7671 -39.523684 56.847237 554.97776 -329.85759 0 464900 -329.85938 -329.85938 4.0699018 9.5860058 -3.9511472 6.5748469 -329.85938 0 465000 -329.85943 -329.85943 -1.884639 -1.9930432 -1.1925151 -2.4683587 -329.85943 0 465100 -329.85943 -329.85943 0.073279526 0.4930119 0.68797589 -0.96114921 -329.85943 0 465200 -329.85943 -329.85943 0.0078573281 -0.14388606 0.13450471 0.032953326 -329.85943 0 465300 -329.85943 -329.85943 -0.00085208216 -0.00074122926 -0.00089822004 -0.00091679717 -329.85943 0 465400 -329.85943 -329.85943 -2.1755916e-06 -1.0248248e-06 -3.1126077e-06 -2.3893423e-06 -329.85943 0 465494 -329.85943 -329.85943 4.8575378e-08 5.0209237e-08 4.3197478e-08 5.2319418e-08 -329.85943 0 Loop time of 0.495134 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 = -329.857590864 -329.859427875 -329.859427875 Force two-norm initial, final = 0.717171 1.15456e-10 Force max component initial, final = 0.688703 6.49218e-11 Final line search alpha, max atom move = 1 6.49218e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40565 | 0.40565 | 0.40565 | 0.0 | 81.93 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 5.27 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 3.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04679 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 465494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465494 -329.83085 -329.83085 141.47175 -15.856354 40.193742 400.07787 -329.83085 0 465500 -329.83148 -329.83148 66.408074 79.948263 33.62661 85.64935 -329.83148 0 465600 -329.83178 -329.83178 1.0595817 -3.9652745 3.3744819 3.7695375 -329.83178 0 465700 -329.8318 -329.8318 2.036311 2.6039292 2.2335399 1.2714639 -329.8318 0 465800 -329.8318 -329.8318 0.060312925 0.12754167 0.079276643 -0.02587954 -329.8318 0 465900 -329.8318 -329.8318 0.0099968322 -0.05915126 0.082287437 0.0068543192 -329.8318 0 466000 -329.8318 -329.8318 0.0006954922 -0.0030232759 0.0020973622 0.0030123903 -329.8318 0 466012 -329.8318 -329.8318 0.0024603109 0.0031713456 0.0015942972 0.0026152899 -329.8318 0 Loop time of 0.412662 on 1 procs for 518 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 = -329.830849666 -329.831798905 -329.831798905 Force two-norm initial, final = 0.515706 5.48003e-06 Force max component initial, final = 0.496559 3.93678e-06 Final line search alpha, max atom move = 1 3.93678e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33382 | 0.33382 | 0.33382 | 0.0 | 80.89 Neigh | 0.024689 | 0.024689 | 0.024689 | 0.0 | 5.98 Comm | 0.013636 | 0.013636 | 0.013636 | 0.0 | 3.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.03991 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 466012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466012 -329.81495 -329.81495 90.528787 7.9399358 24.000381 239.64605 -329.81495 0 466100 -329.81529 -329.81529 3.9465176 3.1140228 5.3123454 3.4131846 -329.81529 0 466200 -329.81529 -329.81529 -0.35307284 -0.50210294 -0.18835399 -0.36876157 -329.81529 0 466300 -329.81529 -329.81529 -0.59233096 -0.76313034 -0.20599575 -0.80786679 -329.81529 0 466400 -329.81529 -329.81529 -0.020624091 -0.14783387 0.15060413 -0.064642529 -329.81529 0 466500 -329.81529 -329.81529 -0.085726185 -0.12552106 -0.05808035 -0.073577148 -329.81529 0 466600 -329.81529 -329.81529 0.060131068 0.079608571 0.051558939 0.049225694 -329.81529 0 466612 -329.81529 -329.81529 0.067283798 0.029045353 0.085050839 0.087755203 -329.81529 0 Loop time of 0.475013 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 = -329.814946419 -329.815289239 -329.815289239 Force two-norm initial, final = 0.308657 0.000177904 Force max component initial, final = 0.297475 0.00010893 Final line search alpha, max atom move = 1 0.00010893 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39583 | 0.39583 | 0.39583 | 0.0 | 83.33 Neigh | 0.016216 | 0.016216 | 0.016216 | 0.0 | 3.41 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 3.26 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.12 Other | | 0.0468 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 466612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466612 -329.81051 -329.81051 28.613849 6.9206164 7.8876871 71.033243 -329.81051 0 466700 -329.81055 -329.81055 0.039667566 -0.27859157 -0.068085683 0.46567995 -329.81055 0 466800 -329.81055 -329.81055 0.033094699 0.035037008 0.033096885 0.031150204 -329.81055 0 466900 -329.81055 -329.81055 0.0067231317 0.023546256 -0.0081803831 0.0048035223 -329.81055 0 467000 -329.81055 -329.81055 -0.0038468251 -0.0039978769 -0.0036434801 -0.0038991182 -329.81055 0 467094 -329.81055 -329.81055 2.2048192e-09 4.0080853e-09 8.3034648e-09 -5.6970924e-09 -329.81055 0 Loop time of 0.326326 on 1 procs for 482 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 = -329.810506118 -329.810545575 -329.810545575 Force two-norm initial, final = 0.0925992 1.13323e-10 Force max component initial, final = 0.0881814 2.40044e-11 Final line search alpha, max atom move = 1 2.40044e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27695 | 0.27695 | 0.27695 | 0.0 | 84.87 Neigh | 0.0082085 | 0.0082085 | 0.0082085 | 0.0 | 2.52 Comm | 0.010089 | 0.010089 | 0.010089 | 0.0 | 3.09 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.12 Other | | 0.0306 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 467094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467094 -329.81761 -329.81761 -38.15613 -7.5953728 -8.4464504 -98.426566 -329.81761 0 467100 -329.81768 -329.81768 17.13566 11.72808 10.266407 29.412493 -329.81768 0 467200 -329.81769 -329.81769 0.79221197 0.63880162 1.027795 0.71003928 -329.81769 0 467300 -329.81769 -329.81769 0.96814756 1.5322022 1.0735426 0.29869785 -329.81769 0 467400 -329.81769 -329.81769 -0.1177301 -0.10584375 -0.27239095 0.025044408 -329.81769 0 467500 -329.81769 -329.81769 -0.00067294314 -0.012454917 -0.0071300504 0.017566138 -329.81769 0 467600 -329.81769 -329.81769 -0.00052047634 0.018255844 0.012604858 -0.032422131 -329.81769 0 467700 -329.81769 -329.81769 -0.020025152 -0.0010764752 -0.013414544 -0.045584436 -329.81769 0 Loop time of 0.418372 on 1 procs for 606 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 = -329.817606857 -329.817690605 -329.817690605 Force two-norm initial, final = 0.128936 6.16196e-05 Force max component initial, final = 0.122191 5.65905e-05 Final line search alpha, max atom move = 1 5.65905e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36025 | 0.36025 | 0.36025 | 0.0 | 86.11 Neigh | 0.0045285 | 0.0045285 | 0.0045285 | 0.0 | 1.08 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 3.04 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.04025 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467700 -329.83581 -329.83581 -94.126083 -1.8064746 -24.162226 -256.40955 -329.83581 0 467800 -329.83626 -329.83626 0.46351984 -0.35268975 1.6693884 0.073860858 -329.83626 0 467900 -329.83626 -329.83626 0.88095742 1.6937551 1.4420306 -0.4929135 -329.83626 0 468000 -329.83626 -329.83626 0.23186802 0.81365172 0.057265588 -0.17531326 -329.83626 0 468100 -329.83626 -329.83626 0.038505256 -0.016145568 0.081428565 0.050232772 -329.83626 0 468200 -329.83626 -329.83626 0.047252213 0.081638644 0.12327771 -0.063159715 -329.83626 0 468300 -329.83626 -329.83626 0.001764214 0.00077526752 0.0022620107 0.0022553639 -329.83626 0 468400 -329.83626 -329.83626 0.0017363928 -0.0022414144 -0.0010092029 0.0084597956 -329.83626 0 468500 -329.83626 -329.83626 -6.3476174e-07 -1.011895e-05 -9.6598479e-06 1.7874513e-05 -329.83626 0 468600 -329.83626 -329.83626 -2.2627578e-09 -1.4762891e-08 3.4818179e-09 4.4927998e-09 -329.83626 0 468622 -329.83626 -329.83626 1.3443806e-09 9.8812422e-11 2.3298383e-09 1.6044909e-09 -329.83626 0 Loop time of 0.671465 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.835809176 -329.836261567 -329.836261567 Force two-norm initial, final = 0.331598 5.87829e-12 Force max component initial, final = 0.318307 2.892e-12 Final line search alpha, max atom move = 1 2.892e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57301 | 0.57301 | 0.57301 | 0.0 | 85.34 Neigh | 0.011454 | 0.011454 | 0.011454 | 0.0 | 1.71 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 3.06 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.06547 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 468622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468622 -329.86435 -329.86435 -140.66644 20.779154 -39.763026 -403.01545 -329.86435 0 468700 -329.86544 -329.86544 -1.8248444 -3.5847201 -2.5073265 0.6175134 -329.86544 0 468800 -329.86545 -329.86545 0.46426788 -0.2334324 0.95186286 0.67437319 -329.86545 0 468900 -329.86545 -329.86545 0.37205606 0.79285995 0.14847662 0.17483161 -329.86545 0 469000 -329.86545 -329.86545 0.50870379 -0.1789069 0.61565087 1.0893674 -329.86545 0 469100 -329.86545 -329.86545 0.038392591 0.031402599 0.029792462 0.053982713 -329.86545 0 469200 -329.86545 -329.86545 0.00012398235 0.00013557606 0.00015163768 8.4733309e-05 -329.86545 0 469300 -329.86545 -329.86545 2.1007109e-06 2.230414e-06 2.2479958e-06 1.8237229e-06 -329.86545 0 469400 -329.86545 -329.86545 9.2541087e-09 7.7900612e-09 1.8163587e-08 1.8086779e-09 -329.86545 0 469500 -329.86545 -329.86545 1.8461212e-08 -3.1418813e-08 2.0575729e-08 6.622672e-08 -329.86545 0 469535 -329.86545 -329.86545 -7.5985544e-09 -9.254679e-09 -5.1490414e-09 -8.3919429e-09 -329.86545 0 Loop time of 0.643289 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.864354019 -329.865448231 -329.865448231 Force two-norm initial, final = 0.521089 2.33754e-11 Force max component initial, final = 0.500261 1.14858e-11 Final line search alpha, max atom move = 1 1.14858e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53933 | 0.53933 | 0.53933 | 0.0 | 83.84 Neigh | 0.023307 | 0.023307 | 0.023307 | 0.0 | 3.62 Comm | 0.020355 | 0.020355 | 0.020355 | 0.0 | 3.16 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.05935 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 469535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469535 -329.90266 -329.90266 -188.87425 34.109645 -55.44131 -545.29108 -329.90266 0 469600 -329.90463 -329.90463 61.023968 37.189415 86.551978 59.330512 -329.90463 0 469700 -329.90466 -329.90466 -0.9323434 -0.16794022 -0.82238544 -1.8067045 -329.90466 0 469800 -329.90467 -329.90467 -0.57466993 -0.83947712 -0.68325308 -0.20127958 -329.90467 0 469900 -329.90467 -329.90467 1.208096 0.30322915 1.5316578 1.7894012 -329.90467 0 470000 -329.90467 -329.90467 -0.030435549 -0.034373457 -0.010936601 -0.04599659 -329.90467 0 470100 -329.90467 -329.90467 -1.4931264e-05 -0.00015555065 8.9173494e-05 2.1583359e-05 -329.90467 0 470200 -329.90467 -329.90467 -6.5372964e-05 -3.0449106e-05 -0.00012303101 -4.2638774e-05 -329.90467 0 470300 -329.90467 -329.90467 -3.7320922e-08 2.9691966e-08 2.6489485e-08 -1.6814422e-07 -329.90467 0 470400 -329.90467 -329.90467 1.0358296e-09 4.2837792e-08 1.3406176e-08 -5.313648e-08 -329.90467 0 470433 -329.90467 -329.90467 -4.765074e-09 -1.5801402e-08 1.1587215e-08 -1.0081035e-08 -329.90467 0 Loop time of 0.687928 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 = -329.902655079 -329.904665283 -329.904665283 Force two-norm initial, final = 0.704977 2.7697e-11 Force max component initial, final = 0.676782 1.96069e-11 Final line search alpha, max atom move = 1 1.96069e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57536 | 0.57536 | 0.57536 | 0.0 | 83.64 Neigh | 0.023347 | 0.023347 | 0.023347 | 0.0 | 3.39 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 3.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.0664 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 61 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 : 470433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470433 -329.95059 -329.95059 -239.18575 33.432788 -68.906682 -682.08336 -329.95059 0 470500 -329.95372 -329.95372 -0.7173609 -28.353549 6.2359866 19.96548 -329.95372 0 470600 -329.95377 -329.95377 -0.77632882 -0.72995011 -0.63735435 -0.961682 -329.95377 0 470700 -329.95377 -329.95377 0.066428344 0.25686346 0.23840214 -0.29598056 -329.95377 0 470800 -329.95377 -329.95377 0.00056522729 0.060719495 -0.19875903 0.13973522 -329.95377 0 470900 -329.95377 -329.95377 0.10606318 0.15752525 0.10393272 0.056731566 -329.95377 0 471000 -329.95377 -329.95377 0.29806263 0.12735928 0.33323007 0.43359855 -329.95377 0 471100 -329.95377 -329.95377 0.064066962 0.1737198 0.046751475 -0.028270385 -329.95377 0 471200 -329.95377 -329.95377 0.00028555539 -0.00022683529 -0.0042146271 0.0052981286 -329.95377 0 471300 -329.95377 -329.95377 -0.00012440347 0.00091554167 0.0037117068 -0.0050004589 -329.95377 0 471400 -329.95377 -329.95377 6.7954827e-07 1.2884366e-05 2.9467634e-07 -1.1140397e-05 -329.95377 0 471500 -329.95377 -329.95377 3.4471159e-08 1.3255706e-06 -1.4470294e-06 2.2487231e-07 -329.95377 0 471600 -329.95377 -329.95377 5.0839347e-08 5.4372498e-08 2.0266249e-08 7.7879294e-08 -329.95377 0 471658 -329.95377 -329.95377 -3.2569331e-11 -1.6318309e-08 -5.0475715e-09 2.1268172e-08 -329.95377 0 Loop time of 0.917679 on 1 procs for 1225 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950591363 -329.953774826 -329.953774826 Force two-norm initial, final = 0.880543 3.61634e-11 Force max component initial, final = 0.846417 2.63947e-11 Final line search alpha, max atom move = 1 2.63947e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77261 | 0.77261 | 0.77261 | 0.0 | 84.19 Neigh | 0.024902 | 0.024902 | 0.024902 | 0.0 | 2.71 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 3.20 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.12 Other | | 0.08945 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 471658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471658 -330.00794 -330.00794 -279.31704 37.718394 -75.77539 -799.89413 -330.00794 0 471700 -330.01221 -330.01221 -35.149625 -13.422735 -56.559221 -35.466919 -330.01221 0 471800 -330.0124 -330.0124 2.806814 -10.590979 1.5281014 17.483319 -330.0124 0 471900 -330.01241 -330.01241 0.69296453 0.85239266 0.81203673 0.41446422 -330.01241 0 472000 -330.01241 -330.01241 1.5099844 1.0390061 2.5939233 0.89702385 -330.01241 0 472100 -330.01241 -330.01241 -0.27928182 -0.27621584 -0.31110362 -0.25052601 -330.01241 0 472200 -330.01241 -330.01241 -0.054665766 -0.066112617 0.095448871 -0.19333355 -330.01241 0 472300 -330.01241 -330.01241 -0.058733035 -0.008313506 -0.154705 -0.013180602 -330.01241 0 472400 -330.01241 -330.01241 0.0022063133 0.0012620487 -0.0089021754 0.014259067 -330.01241 0 472455 -330.01241 -330.01241 7.2847856e-05 -0.00058514259 0.00035645652 0.00044722964 -330.01241 0 Loop time of 0.578746 on 1 procs for 797 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 = -330.007943271 -330.012407404 -330.012407404 Force two-norm initial, final = 1.03156 1.27966e-06 Force max component initial, final = 0.992397 7.25681e-07 Final line search alpha, max atom move = 1 7.25681e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47009 | 0.47009 | 0.47009 | 0.0 | 81.23 Neigh | 0.036826 | 0.036826 | 0.036826 | 0.0 | 6.36 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.12 Other | | 0.05218 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472455 -330.07332 -330.07332 -300.18745 54.813173 -74.771588 -880.60394 -330.07332 0 472500 -330.07873 -330.07873 -15.167569 0.079859344 -4.4144645 -41.168102 -330.07873 0 472600 -330.0789 -330.0789 -2.1629457 -5.7856902 1.8013164 -2.5044632 -330.0789 0 472700 -330.0789 -330.0789 0.15755547 0.13611662 0.23291426 0.10363555 -330.0789 0 472800 -330.0789 -330.0789 0.019724793 -0.19685416 0.070386038 0.1856425 -330.0789 0 472900 -330.0789 -330.0789 0.00038265518 0.00040169892 0.00036528107 0.00038098555 -330.0789 0 473000 -330.0789 -330.0789 7.8061101e-09 1.1792807e-06 1.2189408e-06 -2.3748032e-06 -330.0789 0 473100 -330.0789 -330.0789 9.87461e-11 -4.1414634e-09 1.6956146e-08 -1.2518444e-08 -330.0789 0 473103 -330.0789 -330.0789 -1.2474484e-09 1.1307349e-08 -2.1855251e-09 -1.2864169e-08 -330.0789 0 Loop time of 0.489776 on 1 procs for 648 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 = -330.073315387 -330.078902697 -330.078902697 Force two-norm initial, final = 1.13585 2.30912e-11 Force max component initial, final = 1.09226 1.59589e-11 Final line search alpha, max atom move = 1 1.59589e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39338 | 0.39338 | 0.39338 | 0.0 | 80.32 Neigh | 0.035582 | 0.035582 | 0.035582 | 0.0 | 7.26 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 3.29 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.11 Other | | 0.04406 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 473103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473103 -330.14349 -330.14349 -303.65489 69.969259 -69.576485 -911.35745 -330.14349 0 473200 -330.14974 -330.14974 8.1316771 4.4913522 32.57378 -12.670101 -330.14974 0 473300 -330.14979 -330.14979 -0.43139645 0.22875117 -0.29518708 -1.2277534 -330.14979 0 473400 -330.14979 -330.14979 -0.68071109 -1.3340091 -1.0945809 0.38645666 -330.14979 0 473500 -330.14979 -330.14979 0.29565542 0.19230255 0.11982045 0.57484326 -330.14979 0 473600 -330.14979 -330.14979 0.024314707 -0.02753528 0.038407313 0.062072088 -330.14979 0 473700 -330.14979 -330.14979 -0.00054663108 -0.00031222272 -0.0015456974 0.00021802684 -330.14979 0 473800 -330.14979 -330.14979 3.9631975e-07 -9.5853144e-07 7.1577993e-06 -5.0103086e-06 -330.14979 0 473884 -330.14979 -330.14979 9.9445171e-10 -1.3096851e-09 4.395912e-09 -1.0287185e-10 -330.14979 0 Loop time of 0.611967 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 = -330.143491468 -330.149787585 -330.149787585 Force two-norm initial, final = 1.17712 2.28491e-11 Force max component initial, final = 1.1301 6.82006e-12 Final line search alpha, max atom move = 1 6.82006e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49504 | 0.49504 | 0.49504 | 0.0 | 80.89 Neigh | 0.038925 | 0.038925 | 0.038925 | 0.0 | 6.36 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.12 Other | | 0.05698 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 473884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473884 -330.21347 -330.21347 -293.543 69.098499 -63.337457 -886.39005 -330.21347 0 473900 -330.21917 -330.21917 31.454896 16.744322 33.464388 44.155978 -330.21917 0 474000 -330.21983 -330.21983 -5.3943741 -8.238309 -0.52331079 -7.4215025 -330.21983 0 474100 -330.21986 -330.21986 0.045361236 -0.033592637 0.088422857 0.081253487 -330.21986 0 474200 -330.21986 -330.21986 -0.02213489 -0.0052530294 -0.10140657 0.040254932 -330.21986 0 474300 -330.21986 -330.21986 0.0062582206 0.00016538581 0.017261902 0.0013473743 -330.21986 0 474400 -330.21986 -330.21986 0.097988461 0.088466792 0.046075922 0.15942267 -330.21986 0 474500 -330.21986 -330.21986 0.0043401424 -0.0097148173 -0.0080483031 0.030783548 -330.21986 0 474600 -330.21986 -330.21986 -0.00091899497 -0.0023216221 -0.00063271182 0.00019734902 -330.21986 0 474698 -330.21986 -330.21986 6.0350779e-05 9.3800372e-05 0.00011067267 -2.3420702e-05 -330.21986 0 Loop time of 0.629201 on 1 procs for 814 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 = -330.213470155 -330.21985531 -330.21985531 Force two-norm initial, final = 1.14651 1.84268e-07 Force max component initial, final = 1.09886 1.37171e-07 Final line search alpha, max atom move = 1 1.37171e-07 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51813 | 0.51813 | 0.51813 | 0.0 | 82.35 Neigh | 0.030876 | 0.030876 | 0.030876 | 0.0 | 4.91 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 3.21 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.12 Other | | 0.05911 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474698 -330.27676 -330.27676 -268.86286 49.158583 -56.324566 -799.42259 -330.27676 0 474700 -330.27718 -330.27718 -68.443828 -109.58585 -117.83177 22.086144 -330.27718 0 474800 -330.28239 -330.28239 -1.5153837 -3.3193052 0.56529878 -1.7921448 -330.28239 0 474900 -330.28242 -330.28242 -3.0058578 -3.4621416 -3.1617303 -2.3937015 -330.28242 0 475000 -330.28242 -330.28242 -0.45520769 -0.86113276 0.022501957 -0.52699228 -330.28242 0 475100 -330.28242 -330.28242 0.059475776 -0.02014293 0.10589285 0.092677408 -330.28242 0 475200 -330.28242 -330.28242 0.015595967 0.015880342 0.020158425 0.010749134 -330.28242 0 475273 -330.28242 -330.28242 -0.009591362 0.03229707 -0.034376781 -0.026694374 -330.28242 0 Loop time of 0.418608 on 1 procs for 575 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 = -330.276755652 -330.282420903 -330.282420903 Force two-norm initial, final = 1.03472 6.79307e-05 Force max component initial, final = 0.990797 4.25979e-05 Final line search alpha, max atom move = 1 4.25979e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34421 | 0.34421 | 0.34421 | 0.0 | 82.23 Neigh | 0.022259 | 0.022259 | 0.022259 | 0.0 | 5.32 Comm | 0.013324 | 0.013324 | 0.013324 | 0.0 | 3.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.11 Other | | 0.03826 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 475273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475273 -330.32588 -330.32588 -220.61332 16.278624 -46.694023 -631.42456 -330.32588 0 475300 -330.32962 -330.32962 -6.0004282 27.009597 -11.742921 -33.267961 -330.32962 0 475400 -330.32984 -330.32984 8.5052242 15.384361 -2.3476364 12.478948 -330.32984 0 475500 -330.32985 -330.32985 -0.33411634 -0.1190437 -0.57033128 -0.31297403 -330.32985 0 475600 -330.32985 -330.32985 -0.43415701 -0.36987476 0.17065101 -1.1032473 -330.32985 0 475700 -330.32985 -330.32985 0.10208501 0.2396167 0.12837858 -0.06174025 -330.32985 0 475800 -330.32985 -330.32985 0.026981768 -0.062499526 0.18356189 -0.040117056 -330.32985 0 475900 -330.32985 -330.32985 -0.054147609 -0.18941414 -0.059163485 0.086134799 -330.32985 0 476000 -330.32985 -330.32985 0.093315163 0.14415911 0.16533391 -0.029547536 -330.32985 0 476100 -330.32985 -330.32985 0.011927413 0.019089884 -0.002988582 0.019680937 -330.32985 0 476200 -330.32985 -330.32985 5.4622978e-06 8.2249595e-05 -1.1201416e-05 -5.4661286e-05 -330.32985 0 476300 -330.32985 -330.32985 5.5981212e-05 4.5616661e-05 5.9241913e-05 6.3085061e-05 -330.32985 0 476382 -330.32985 -330.32985 -1.2971679e-07 -2.8931273e-07 -4.4852513e-07 3.4868749e-07 -330.32985 0 Loop time of 0.861734 on 1 procs for 1109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32588014 -330.329851919 -330.329851919 Force two-norm initial, final = 0.817794 8.09553e-10 Force max component initial, final = 0.782402 5.55671e-10 Final line search alpha, max atom move = 1 5.55671e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7152 | 0.7152 | 0.7152 | 0.0 | 83.00 Neigh | 0.036096 | 0.036096 | 0.036096 | 0.0 | 4.19 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 3.17 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.12 Other | | 0.08186 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476382 -330.35364 -330.35364 -131.03066 -12.082474 -29.438685 -351.57081 -330.35364 0 476400 -330.35495 -330.35495 58.058115 90.395146 46.070463 37.708735 -330.35495 0 476500 -330.35513 -330.35513 -3.0951248 -7.0050456 -4.3167097 2.0363808 -330.35513 0 476600 -330.35514 -330.35514 1.9357353 2.41499 1.5642627 1.8279532 -330.35514 0 476700 -330.35514 -330.35514 0.29972813 0.33391301 0.032954356 0.53231702 -330.35514 0 476800 -330.35514 -330.35514 0.0061873387 0.0068991468 -3.7991847e-06 0.011666668 -330.35514 0 476900 -330.35514 -330.35514 0.00093187066 0.0019563773 0.001095049 -0.00025581431 -330.35514 0 477000 -330.35514 -330.35514 -3.4516698e-05 -4.993414e-05 -4.382192e-05 -9.7940343e-06 -330.35514 0 477100 -330.35514 -330.35514 -1.8626553e-08 -3.3800787e-07 -2.3587961e-07 5.1800783e-07 -330.35514 0 477200 -330.35514 -330.35514 -9.0815957e-09 2.403582e-08 -5.7100887e-09 -4.5570518e-08 -330.35514 0 477219 -330.35514 -330.35514 1.0530294e-08 8.7263218e-09 8.1943535e-09 1.4670208e-08 -330.35514 0 Loop time of 0.636398 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 = -330.353637466 -330.355142053 -330.355142053 Force two-norm initial, final = 0.45786 2.57965e-11 Force max component initial, final = 0.435547 1.81763e-11 Final line search alpha, max atom move = 1 1.81763e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52738 | 0.52738 | 0.52738 | 0.0 | 82.87 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 4.25 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 3.19 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.12 Other | | 0.06072 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 477219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477219 -330.35485 -330.35485 33.861158 -4.236155 6.972228 98.847401 -330.35485 0 477300 -330.35513 -330.35513 3.3858569 3.5702885 1.6814223 4.9058598 -330.35513 0 477400 -330.35513 -330.35513 0.79812229 1.7657264 1.3552629 -0.72662242 -330.35513 0 477500 -330.35514 -330.35514 0.3907007 0.034114017 0.30935584 0.82863224 -330.35514 0 477600 -330.35514 -330.35514 0.15760943 0.056355684 -0.28455021 0.70102281 -330.35514 0 477700 -330.35514 -330.35514 0.32978107 0.65787666 -0.3001103 0.63157685 -330.35514 0 477800 -330.35514 -330.35514 0.18216172 0.12651431 0.243004 0.17696683 -330.35514 0 477900 -330.35514 -330.35514 0.26823467 0.3105243 0.3637653 0.13041441 -330.35514 0 478000 -330.35514 -330.35514 -0.14576903 0.24446877 -0.39440032 -0.28737555 -330.35514 0 478079 -330.35514 -330.35514 -0.0021379267 -0.00052619418 -0.0070219279 0.0011343421 -330.35514 0 Loop time of 0.662953 on 1 procs for 860 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354847686 -330.355137867 -330.355137867 Force two-norm initial, final = 0.139006 1.2153e-05 Force max component initial, final = 0.122442 8.69823e-06 Final line search alpha, max atom move = 1 8.69823e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55926 | 0.55926 | 0.55926 | 0.0 | 84.36 Neigh | 0.017115 | 0.017115 | 0.017115 | 0.0 | 2.58 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 3.12 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.12 Other | | 0.06493 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478079 -330.32811 -330.32811 201.17599 -3.2018966 52.126983 554.60289 -330.32811 0 478100 -330.33035 -330.33035 10.826507 42.797683 -44.495118 34.176957 -330.33035 0 478200 -330.33052 -330.33052 -9.4692616 -18.646785 -1.8226024 -7.9383972 -330.33052 0 478300 -330.33054 -330.33054 1.9108558 5.2122316 0.81481799 -0.29448209 -330.33054 0 478400 -330.33054 -330.33054 -0.14322456 0.082761358 -0.40798854 -0.10444649 -330.33054 0 478500 -330.33054 -330.33054 0.031002628 0.032469966 0.028597618 0.031940298 -330.33054 0 478600 -330.33054 -330.33054 0.004207241 0.0044751193 0.0018412739 0.0063053298 -330.33054 0 478700 -330.33054 -330.33054 0.00026531429 7.9903073e-05 0.00039717934 0.00031886046 -330.33054 0 478793 -330.33054 -330.33054 -7.1533166e-07 7.7771405e-06 3.2302071e-06 -1.3153343e-05 -330.33054 0 Loop time of 0.558371 on 1 procs for 714 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 = -330.328108793 -330.33053745 -330.33053745 Force two-norm initial, final = 0.718354 2.00438e-08 Force max component initial, final = 0.687001 1.6291e-08 Final line search alpha, max atom move = 1 1.6291e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45183 | 0.45183 | 0.45183 | 0.0 | 80.92 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 6.21 Comm | 0.018428 | 0.018428 | 0.018428 | 0.0 | 3.30 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.12 Other | | 0.0526 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 478793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478793 -330.28135 -330.28135 280.63273 -40.083214 81.177607 800.8038 -330.28135 0 478800 -330.28464 -330.28464 -21.747474 -23.722966 38.526544 -80.046001 -330.28464 0 478900 -330.28601 -330.28601 -0.094591059 -3.3192613 0.91469276 2.1207954 -330.28601 0 479000 -330.28602 -330.28602 -1.4543337 -1.9526608 -2.3804014 -0.029938995 -330.28602 0 479100 -330.28602 -330.28602 -0.1808425 -0.38339337 -0.053518759 -0.10561538 -330.28602 0 479200 -330.28602 -330.28602 -0.013220569 -0.0042495157 -0.028981334 -0.0064308558 -330.28602 0 479300 -330.28602 -330.28602 -0.0013836037 -0.001925279 -0.0025098764 0.00028434426 -330.28602 0 479400 -330.28602 -330.28602 -9.9914586e-05 -6.0815023e-05 1.6153598e-05 -0.00025508233 -330.28602 0 479500 -330.28602 -330.28602 4.9758597e-07 -2.6691706e-07 9.5656606e-07 8.031089e-07 -330.28602 0 479600 -330.28602 -330.28602 1.3774453e-08 -5.0293295e-08 7.8221533e-08 1.3395122e-08 -330.28602 0 479683 -330.28602 -330.28602 -2.12269e-08 -3.1002454e-08 -1.6641054e-08 -1.6037191e-08 -330.28602 0 Loop time of 0.659609 on 1 procs for 890 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 = -330.281352455 -330.286019405 -330.286019405 Force two-norm initial, final = 1.0388 4.92198e-11 Force max component initial, final = 0.992122 3.84259e-11 Final line search alpha, max atom move = 1 3.84259e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54466 | 0.54466 | 0.54466 | 0.0 | 82.57 Neigh | 0.030889 | 0.030889 | 0.030889 | 0.0 | 4.68 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.24 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.12 Other | | 0.06175 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 87 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 : 479683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479683 -330.22284 -330.22284 311.22989 -76.930396 98.336757 912.28332 -330.22284 0 479700 -330.22816 -330.22816 -75.473828 34.747091 -76.194167 -184.97441 -330.22816 0 479800 -330.22863 -330.22863 -7.2932929 -10.185615 -1.5799268 -10.114337 -330.22863 0 479900 -330.22864 -330.22864 -0.25898365 -2.1983448 2.1087545 -0.68736074 -330.22864 0 480000 -330.22864 -330.22864 -0.035988132 -0.31384007 0.083822182 0.12205349 -330.22864 0 480100 -330.22864 -330.22864 -0.0023295384 -0.0094696083 -0.025258979 0.027739972 -330.22864 0 480200 -330.22864 -330.22864 9.1776235e-05 0.00012122626 5.5285184e-05 9.8817259e-05 -330.22864 0 480300 -330.22864 -330.22864 4.2532073e-07 8.2221878e-07 3.6961188e-07 8.4131548e-08 -330.22864 0 480400 -330.22864 -330.22864 -1.2036559e-07 -1.2581209e-07 -7.4749655e-09 -2.2780971e-07 -330.22864 0 480500 -330.22864 -330.22864 -8.6596393e-09 -7.4747276e-10 -6.588299e-09 -1.8643146e-08 -330.22864 0 480600 -330.22864 -330.22864 -9.0858608e-08 -1.0448826e-07 -6.7457446e-08 -1.0063012e-07 -330.22864 0 480674 -330.22864 -330.22864 1.7302817e-09 4.4381713e-09 -2.610125e-09 3.3627988e-09 -330.22864 0 Loop time of 0.757314 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222837022 -330.228638726 -330.228638726 Force two-norm initial, final = 1.18651 8.31492e-12 Force max component initial, final = 1.13045 5.5022e-12 Final line search alpha, max atom move = 1 5.5022e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6244 | 0.6244 | 0.6244 | 0.0 | 82.45 Neigh | 0.035039 | 0.035039 | 0.035039 | 0.0 | 4.63 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 3.22 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.12 Other | | 0.07239 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 480674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480674 -330.15919 -330.15919 316.52378 -98.255042 106.39254 941.43384 -330.15919 0 480700 -330.16479 -330.16479 -16.973701 -26.101097 -19.011317 -5.8086874 -330.16479 0 480800 -330.16516 -330.16516 -1.4467938 -1.3780499 -1.6591595 -1.3031719 -330.16516 0 480900 -330.16516 -330.16516 0.65732586 1.7631698 1.4005826 -1.1917748 -330.16516 0 481000 -330.16516 -330.16516 0.089828089 0.075798405 0.14372198 0.049963886 -330.16516 0 481100 -330.16516 -330.16516 -2.1926821e-05 -6.9538703e-05 -4.857811e-05 5.2336349e-05 -330.16516 0 481112 -330.16516 -330.16516 -4.463945e-07 4.1674044e-05 -4.0758214e-05 -2.2550135e-06 -330.16516 0 Loop time of 0.339942 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.159188976 -330.165159752 -330.165159752 Force two-norm initial, final = 1.22658 1.86273e-07 Force max component initial, final = 1.16682 5.16762e-08 Final line search alpha, max atom move = 1 5.16762e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27099 | 0.27099 | 0.27099 | 0.0 | 79.72 Neigh | 0.026708 | 0.026708 | 0.026708 | 0.0 | 7.86 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 3.30 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.11 Other | | 0.03055 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 481112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481112 -330.09579 -330.09579 307.54471 -98.906733 107.95453 913.58632 -330.09579 0 481200 -330.10119 -330.10119 6.381662 -12.134947 -0.85316003 32.133093 -330.10119 0 481300 -330.10125 -330.10125 0.36076422 0.48806643 0.50821187 0.086014345 -330.10125 0 481400 -330.10125 -330.10125 -0.07267516 -0.35952988 0.20912448 -0.06762008 -330.10125 0 481500 -330.10125 -330.10125 -0.0194399 -0.0074334451 -0.058715782 0.0078295276 -330.10125 0 481555 -330.10125 -330.10125 -0.0006726647 -0.0006077951 -0.00011852555 -0.0012916735 -330.10125 0 Loop time of 0.357085 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095786825 -330.101248289 -330.101248289 Force two-norm initial, final = 1.19054 2.15637e-06 Force max component initial, final = 1.13256 1.60098e-06 Final line search alpha, max atom move = 1 1.60098e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27204 | 0.27204 | 0.27204 | 0.0 | 76.18 Neigh | 0.040608 | 0.040608 | 0.040608 | 0.0 | 11.37 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.65 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.11 Other | | 0.03094 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 481555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481555 -330.03685 -330.03685 289.0055 -81.111475 104.80083 843.32714 -330.03685 0 481600 -330.04129 -330.04129 12.659017 38.60892 16.390441 -17.022311 -330.04129 0 481700 -330.04139 -330.04139 -0.10131021 -0.29486844 -1.6097577 1.6006956 -330.04139 0 481800 -330.04139 -330.04139 0.45399018 -0.18715275 0.1664945 1.3826288 -330.04139 0 481900 -330.04139 -330.04139 0.16029442 0.0055659043 0.22917348 0.24614386 -330.04139 0 482000 -330.04139 -330.04139 -0.012371637 -0.11676386 0.11638634 -0.036737386 -330.04139 0 482078 -330.04139 -330.04139 -0.0014098344 0.0038860362 -0.002617408 -0.0054981312 -330.04139 0 Loop time of 0.405004 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 = -330.036845669 -330.04139223 -330.04139223 Force two-norm initial, final = 1.09764 1.01911e-05 Force max component initial, final = 1.04569 6.81653e-06 Final line search alpha, max atom move = 1 6.81653e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32833 | 0.32833 | 0.32833 | 0.0 | 81.07 Neigh | 0.0251 | 0.0251 | 0.0251 | 0.0 | 6.20 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 3.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.03766 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 482078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482078 -329.98538 -329.98538 258.44137 -59.277625 95.530301 739.07145 -329.98538 0 482100 -329.98861 -329.98861 12.431797 4.5526826 23.142634 9.6000738 -329.98861 0 482200 -329.9888 -329.9888 -7.0567739 -13.532823 2.0497217 -9.6872201 -329.9888 0 482300 -329.98881 -329.98881 -0.53662833 -0.61307724 -0.42218431 -0.57462345 -329.98881 0 482400 -329.98881 -329.98881 0.0088145724 0.033200528 -0.080061114 0.073304303 -329.98881 0 482500 -329.98881 -329.98881 -0.002291399 0.0025077773 -0.0023506169 -0.0070313575 -329.98881 0 482600 -329.98881 -329.98881 0.0049897712 0.0052995382 0.0064784581 0.0031913174 -329.98881 0 482700 -329.98881 -329.98881 -0.00036115022 -0.002345923 0.00056378269 0.00069868963 -329.98881 0 482800 -329.98881 -329.98881 9.6063852e-07 0.00010330371 0.00010617802 -0.00020659981 -329.98881 0 482900 -329.98881 -329.98881 -8.6343716e-08 -1.0794533e-07 -1.1298877e-08 -1.3978694e-07 -329.98881 0 482933 -329.98881 -329.98881 7.6877075e-09 7.7280687e-09 4.617715e-09 1.0717339e-08 -329.98881 0 Loop time of 0.636277 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 = -329.985381288 -329.988811982 -329.988811982 Force two-norm initial, final = 0.960521 1.82687e-11 Force max component initial, final = 0.916621 1.32907e-11 Final line search alpha, max atom move = 1 1.32907e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52758 | 0.52758 | 0.52758 | 0.0 | 82.92 Neigh | 0.027835 | 0.027835 | 0.027835 | 0.0 | 4.37 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 3.17 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.05977 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 79 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 : 482933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482933 -329.94304 -329.94304 214.28649 -44.996726 79.031271 608.82492 -329.94304 0 483000 -329.94531 -329.94531 4.5251154 7.0944506 1.2225677 5.2583281 -329.94531 0 483100 -329.94534 -329.94534 -0.99250624 0.3122727 -0.85631973 -2.4334717 -329.94534 0 483200 -329.94534 -329.94534 -1.526752 1.1856371 -2.219821 -3.546072 -329.94534 0 483300 -329.94534 -329.94534 -0.21569604 -0.15641596 -0.18606564 -0.30460651 -329.94534 0 483400 -329.94534 -329.94534 -0.029263716 -0.036061923 -0.024412925 -0.0273163 -329.94534 0 483500 -329.94534 -329.94534 0.00017238958 0.00067744343 0.00014023087 -0.00030050556 -329.94534 0 483600 -329.94534 -329.94534 3.853684e-06 -7.6902734e-05 4.7039684e-05 4.1424102e-05 -329.94534 0 483700 -329.94534 -329.94534 4.4669085e-08 5.6609291e-08 5.2023266e-08 2.5374699e-08 -329.94534 0 483756 -329.94534 -329.94534 1.0843822e-10 -3.2451209e-10 2.8644707e-09 -2.214644e-09 -329.94534 0 Loop time of 0.627287 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 = -329.943042521 -329.945338935 -329.945338935 Force two-norm initial, final = 0.790297 1.08485e-11 Force max component initial, final = 0.75524 3.5539e-12 Final line search alpha, max atom move = 1 3.5539e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51857 | 0.51857 | 0.51857 | 0.0 | 82.67 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 4.37 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 3.20 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.12 Other | | 0.06031 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 67 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 : 483756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483756 -329.91054 -329.91054 165.06444 -28.09508 58.652603 464.6358 -329.91054 0 483800 -329.91182 -329.91182 -19.583115 -53.050656 0.85625209 -6.55494 -329.91182 0 483900 -329.91186 -329.91186 -1.735855 0.034351368 -2.5624122 -2.6795043 -329.91186 0 484000 -329.91186 -329.91186 -0.25543472 -0.55807833 0.046446839 -0.25467267 -329.91186 0 484100 -329.91186 -329.91186 -0.1705945 -0.32920571 -0.024074927 -0.15850286 -329.91186 0 484200 -329.91186 -329.91186 0.0029791121 -0.010476817 -0.0048263643 0.024240518 -329.91186 0 484300 -329.91186 -329.91186 0.013194789 0.016568833 0.0109362 0.012079333 -329.91186 0 484400 -329.91186 -329.91186 0.0034029653 0.0037653617 0.0038240435 0.0026194905 -329.91186 0 484500 -329.91186 -329.91186 3.3620007e-06 1.0773818e-05 7.3152985e-06 -8.0031148e-06 -329.91186 0 484571 -329.91186 -329.91186 -7.1846709e-07 -8.7096591e-07 -5.6449865e-07 -7.199367e-07 -329.91186 0 Loop time of 0.628887 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 = -329.910541566 -329.911864021 -329.911864021 Force two-norm initial, final = 0.601818 1.60272e-09 Force max component initial, final = 0.576476 1.08083e-09 Final line search alpha, max atom move = 1 1.08083e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52249 | 0.52249 | 0.52249 | 0.0 | 83.08 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 3.70 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 3.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.06195 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 484571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484571 -329.88855 -329.88855 116.38603 -3.2735451 38.308866 314.12276 -329.88855 0 484600 -329.88912 -329.88912 -2.0596817 -3.7609985 5.0436553 -7.461702 -329.88912 0 484700 -329.88915 -329.88915 -4.0867365 -2.5333794 -3.9896795 -5.7371508 -329.88915 0 484800 -329.88915 -329.88915 0.68685818 0.38089486 1.4416253 0.23805436 -329.88915 0 484900 -329.88915 -329.88915 0.073246606 0.022592109 0.0096772016 0.18747051 -329.88915 0 485000 -329.88915 -329.88915 -0.0031699414 -0.019198219 -0.0021877041 0.011876098 -329.88915 0 485057 -329.88915 -329.88915 0.00323174 0.0040216487 0.0032143702 0.0024592012 -329.88915 0 Loop time of 0.360118 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 = -329.888551866 -329.889150329 -329.889150329 Force two-norm initial, final = 0.405551 8.29009e-06 Force max component initial, final = 0.389788 4.99099e-06 Final line search alpha, max atom move = 1 4.99099e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30087 | 0.30087 | 0.30087 | 0.0 | 83.55 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.58 Comm | 0.011335 | 0.011335 | 0.011335 | 0.0 | 3.15 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.0345 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 485057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485057 -329.87786 -329.87786 61.155293 9.0655557 18.76684 155.63348 -329.87786 0 485100 -329.878 -329.878 2.5165476 -4.061774 8.0317611 3.5796556 -329.878 0 485200 -329.878 -329.878 -0.085737062 -0.73491055 1.2073946 -0.72969524 -329.878 0 485300 -329.87801 -329.87801 0.80690771 0.061603609 0.63228352 1.726836 -329.87801 0 485400 -329.87801 -329.87801 -0.048436792 0.22835069 0.072398963 -0.44606003 -329.87801 0 485500 -329.87801 -329.87801 -0.0050810879 -0.046123047 -0.020841077 0.051720861 -329.87801 0 485600 -329.87801 -329.87801 2.813601e-05 1.6378894e-05 -2.8870231e-05 9.6899366e-05 -329.87801 0 485700 -329.87801 -329.87801 4.4286137e-05 4.4518831e-05 3.6445459e-05 5.189412e-05 -329.87801 0 485800 -329.87801 -329.87801 -5.5412837e-07 -3.6846264e-07 -3.9683925e-07 -8.9708321e-07 -329.87801 0 485865 -329.87801 -329.87801 6.2879902e-09 6.2422289e-09 7.5885274e-09 5.0332142e-09 -329.87801 0 Loop time of 0.621951 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 = -329.877857016 -329.878005464 -329.878005464 Force two-norm initial, final = 0.200969 3.30702e-11 Force max component initial, final = 0.193142 1.16295e-11 Final line search alpha, max atom move = 1 1.16295e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52915 | 0.52915 | 0.52915 | 0.0 | 85.08 Neigh | 0.0098388 | 0.0098388 | 0.0098388 | 0.0 | 1.58 Comm | 0.019341 | 0.019341 | 0.019341 | 0.0 | 3.11 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.13 Other | | 0.06268 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485865 -329.87885 -329.87885 -3.7272627 -1.0762103 -0.58945298 -9.5161249 -329.87885 0 485900 -329.87886 -329.87886 -0.54995631 -0.93576204 -0.47458453 -0.23952235 -329.87886 0 486000 -329.87886 -329.87886 -0.79006542 -0.95005442 -0.77133842 -0.64880342 -329.87886 0 486100 -329.87886 -329.87886 -0.22168056 -0.098641805 0.15291532 -0.7193152 -329.87886 0 486200 -329.87886 -329.87886 -0.44360068 -0.66743857 -0.25622865 -0.40713484 -329.87886 0 486300 -329.87886 -329.87886 0.078526432 -0.027150228 0.060301723 0.2024278 -329.87886 0 486400 -329.87886 -329.87886 -0.015334819 -0.026577824 -0.036898819 0.017472187 -329.87886 0 486500 -329.87886 -329.87886 -0.019846369 -0.018304674 -0.015782123 -0.025452309 -329.87886 0 486600 -329.87886 -329.87886 -0.00071489192 -0.0011521711 -0.001163971 0.0001714663 -329.87886 0 486622 -329.87886 -329.87886 -0.0002240947 -0.00082229923 0.00042787337 -0.00027785826 -329.87886 0 Loop time of 0.532183 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 = -329.878845268 -329.878862181 -329.878862181 Force two-norm initial, final = 0.0212465 1.36524e-06 Force max component initial, final = 0.0118102 1.02053e-06 Final line search alpha, max atom move = 1 1.02053e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45887 | 0.45887 | 0.45887 | 0.0 | 86.22 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 0.70 Comm | 0.01626 | 0.01626 | 0.01626 | 0.0 | 3.06 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.12 Other | | 0.05256 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 486622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486622 -329.89131 -329.89131 -65.548885 -6.5344871 -19.867284 -170.24488 -329.89131 0 486700 -329.89153 -329.89153 -3.724851 2.2708569 -2.095674 -11.349736 -329.89153 0 486800 -329.89154 -329.89154 -0.70427907 -1.4338611 -0.04372104 -0.63525512 -329.89154 0 486900 -329.89154 -329.89154 0.023605021 -0.92343423 0.56430875 0.42994054 -329.89154 0 487000 -329.89154 -329.89154 -0.0044539928 -0.012303557 -0.021021128 0.019962707 -329.89154 0 487100 -329.89154 -329.89154 -0.00013692792 -0.00051668434 9.7082298e-05 8.8182772e-06 -329.89154 0 487200 -329.89154 -329.89154 -1.0935787e-06 3.1945351e-06 -7.617843e-07 -5.7134868e-06 -329.89154 0 487300 -329.89154 -329.89154 1.2560081e-07 1.4114079e-07 1.6654798e-07 6.9113669e-08 -329.89154 0 487371 -329.89154 -329.89154 -1.0850891e-09 3.811903e-10 -1.6138488e-09 -2.0226089e-09 -329.89154 0 Loop time of 0.521476 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.89131036 -329.891535675 -329.891535675 Force two-norm initial, final = 0.222036 7.99753e-12 Force max component initial, final = 0.211286 2.51021e-12 Final line search alpha, max atom move = 1 2.51021e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44088 | 0.44088 | 0.44088 | 0.0 | 84.55 Neigh | 0.013507 | 0.013507 | 0.013507 | 0.0 | 2.59 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 3.17 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.04982 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 487371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487371 -329.9146 -329.9146 -116.75334 9.1378781 -39.350996 -320.0469 -329.9146 0 487400 -329.9153 -329.9153 15.259126 11.294451 13.263036 21.21989 -329.9153 0 487500 -329.91533 -329.91533 0.30484197 -0.067694931 0.5307091 0.45151175 -329.91533 0 487600 -329.91533 -329.91533 1.4199136 1.539627 1.7123213 1.0077926 -329.91533 0 487700 -329.91533 -329.91533 0.38015188 0.56330826 0.1762373 0.40091007 -329.91533 0 487800 -329.91533 -329.91533 -0.043166254 0.1946152 -0.10902814 -0.21508582 -329.91533 0 487811 -329.91533 -329.91533 0.0025136314 0.0086075741 0.0054943066 -0.0065609866 -329.91533 0 Loop time of 0.350851 on 1 procs for 440 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 = -329.914600242 -329.915329044 -329.915329044 Force two-norm initial, final = 0.415489 3.38941e-05 Force max component initial, final = 0.397177 1.06806e-05 Final line search alpha, max atom move = 1 1.06806e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28248 | 0.28248 | 0.28248 | 0.0 | 80.51 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 6.56 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 3.32 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.12 Other | | 0.03322 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 487811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487811 -329.94798 -329.94798 -165.23443 26.774297 -59.38814 -463.08944 -329.94798 0 487900 -329.94947 -329.94947 3.981691 3.7716936 4.9391515 3.2342279 -329.94947 0 488000 -329.94948 -329.94948 -0.068339925 0.57832942 -0.11820874 -0.66514045 -329.94948 0 488100 -329.94948 -329.94948 0.16909175 -0.034828773 0.47045767 0.071646364 -329.94948 0 488200 -329.94948 -329.94948 -0.14681693 -0.13084327 -0.18262014 -0.12698736 -329.94948 0 488300 -329.94948 -329.94948 -0.0011362965 -0.040976706 0.020021604 0.017546212 -329.94948 0 488400 -329.94948 -329.94948 0.0002572978 0.0003025547 0.00028103486 0.00018830383 -329.94948 0 488500 -329.94948 -329.94948 1.0847303e-06 1.4144219e-06 8.0728809e-07 1.0324809e-06 -329.94948 0 Loop time of 0.515734 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 = -329.947977026 -329.949478024 -329.949478024 Force two-norm initial, final = 0.601156 3.12027e-09 Force max component initial, final = 0.574633 1.75474e-09 Final line search alpha, max atom move = 1 1.75474e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42861 | 0.42861 | 0.42861 | 0.0 | 83.11 Neigh | 0.019103 | 0.019103 | 0.019103 | 0.0 | 3.70 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 3.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.05067 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 488500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488500 -329.99099 -329.99099 -215.06855 33.411812 -78.159742 -600.45772 -329.99099 0 488600 -329.99351 -329.99351 8.9592655 9.0883745 2.0298579 15.759564 -329.99351 0 488700 -329.99352 -329.99352 0.30985595 0.9586886 1.2358949 -1.2650156 -329.99352 0 488800 -329.99352 -329.99352 -0.016067136 0.024024081 -0.14689366 0.074668172 -329.99352 0 488900 -329.99352 -329.99352 -0.00074395059 0.0065074413 -0.011111255 0.002371962 -329.99352 0 489000 -329.99352 -329.99352 7.2905897e-09 -1.4317403e-07 4.20411e-07 -2.5536519e-07 -329.99352 0 489100 -329.99352 -329.99352 -7.5720717e-09 -6.0312977e-09 -8.2258428e-09 -8.4590746e-09 -329.99352 0 489102 -329.99352 -329.99352 -3.3663207e-08 -4.2178654e-08 -6.1420156e-09 -5.266895e-08 -329.99352 0 Loop time of 0.435775 on 1 procs for 602 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 = -329.99099345 -329.993518975 -329.993518975 Force two-norm initial, final = 0.778674 8.47846e-11 Force max component initial, final = 0.744979 6.53508e-11 Final line search alpha, max atom move = 1 6.53508e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35507 | 0.35507 | 0.35507 | 0.0 | 81.48 Neigh | 0.024452 | 0.024452 | 0.024452 | 0.0 | 5.61 Comm | 0.014619 | 0.014619 | 0.014619 | 0.0 | 3.35 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.04099 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 489102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489102 -330.04313 -330.04313 -256.86789 42.150668 -91.279179 -721.47516 -330.04313 0 489200 -330.04681 -330.04681 -0.32732384 7.6742635 -4.1775997 -4.4786353 -330.04681 0 489300 -330.04681 -330.04681 0.01648912 0.73291197 -0.48877934 -0.19466527 -330.04681 0 489400 -330.04681 -330.04681 -0.33079255 0.11076635 0.091631316 -1.1947753 -330.04681 0 489500 -330.04681 -330.04681 -0.17626207 -0.20332722 -0.2446019 -0.080857093 -330.04681 0 489600 -330.04681 -330.04681 -0.0036842193 -0.0081345303 0.012425135 -0.015343263 -330.04681 0 489700 -330.04681 -330.04681 -0.00010335751 0.0012412944 -0.0024076333 0.00085626637 -330.04681 0 489800 -330.04681 -330.04681 -4.6560868e-06 -2.2855507e-05 -2.3049144e-05 3.193639e-05 -330.04681 0 489900 -330.04681 -330.04681 -3.5972576e-08 2.8479734e-08 -2.344993e-08 -1.1294753e-07 -330.04681 0 489915 -330.04681 -330.04681 1.0106892e-08 2.6942886e-08 1.0777897e-08 -7.4001053e-09 -330.04681 0 Loop time of 0.558975 on 1 procs for 813 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 = -330.043128174 -330.046813525 -330.046813525 Force two-norm initial, final = 0.934641 6.63449e-11 Force max component initial, final = 0.894953 3.34093e-11 Final line search alpha, max atom move = 1 3.34093e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46504 | 0.46504 | 0.46504 | 0.0 | 83.19 Neigh | 0.023227 | 0.023227 | 0.023227 | 0.0 | 4.16 Comm | 0.017892 | 0.017892 | 0.017892 | 0.0 | 3.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.12 Other | | 0.05203 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 489915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489915 -330.10285 -330.10285 -281.60324 61.348047 -96.607972 -809.5498 -330.10285 0 490000 -330.10754 -330.10754 4.1308513 4.3017441 3.8113645 4.2794453 -330.10754 0 490100 -330.1076 -330.1076 0.024668899 -0.0034497412 -0.14721789 0.22467433 -330.1076 0 490200 -330.1076 -330.1076 0.3243302 -0.017886564 0.85959478 0.13128237 -330.1076 0 490300 -330.1076 -330.1076 -0.19904911 0.037723002 -0.61037103 -0.024499288 -330.1076 0 490400 -330.1076 -330.1076 -0.027930418 -0.036908781 -0.01701996 -0.029862513 -330.1076 0 490500 -330.1076 -330.1076 0.00071750802 0.00071800716 0.00052228482 0.00091223209 -330.1076 0 490600 -330.1076 -330.1076 -3.3173587e-05 -3.2785687e-05 -2.8568523e-05 -3.8166549e-05 -330.1076 0 490700 -330.1076 -330.1076 -3.8031535e-10 2.1828272e-08 4.4186423e-08 -6.7155641e-08 -330.1076 0 490768 -330.1076 -330.1076 1.0159438e-08 2.105454e-09 1.7918991e-08 1.0453868e-08 -330.1076 0 Loop time of 0.606139 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.102847759 -330.107599628 -330.107599628 Force two-norm initial, final = 1.04884 2.59915e-11 Force max component initial, final = 1.00398 2.22176e-11 Final line search alpha, max atom move = 1 2.22176e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50293 | 0.50293 | 0.50293 | 0.0 | 82.97 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 4.20 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 3.21 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.12 Other | | 0.0574 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 490768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490768 -330.16702 -330.16702 -289.36215 78.785686 -96.293211 -850.57894 -330.16702 0 490800 -330.17226 -330.17226 -12.2595 -11.775217 8.178076 -33.181359 -330.17226 0 490900 -330.17249 -330.17249 -0.49341426 0.24692818 -1.3949309 -0.33224006 -330.17249 0 491000 -330.1725 -330.1725 -0.23629928 -1.7998718 0.59387941 0.49709452 -330.1725 0 491100 -330.1725 -330.1725 0.067445315 -0.81599482 0.47301236 0.54531841 -330.1725 0 491200 -330.1725 -330.1725 0.0084990648 0.019196188 0.027936319 -0.021635313 -330.1725 0 491300 -330.1725 -330.1725 -0.017044136 -0.0039755378 -0.03499775 -0.01215912 -330.1725 0 491400 -330.1725 -330.1725 -0.00032703229 -0.00033415782 -0.00027235063 -0.00037458841 -330.1725 0 491500 -330.1725 -330.1725 -5.400125e-08 -1.6253337e-06 2.0060293e-06 -5.4269935e-07 -330.1725 0 491600 -330.1725 -330.1725 -3.9777167e-08 -6.8425504e-08 -1.858403e-07 1.349343e-07 -330.1725 0 491663 -330.1725 -330.1725 -5.4688271e-10 -2.7919411e-10 -5.9345051e-10 -7.6800351e-10 -330.1725 0 Loop time of 0.628372 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167024909 -330.172496828 -330.172496828 Force two-norm initial, final = 1.10341 2.48625e-12 Force max component initial, final = 1.0546 9.5241e-13 Final line search alpha, max atom move = 1 9.5241e-13 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51395 | 0.51395 | 0.51395 | 0.0 | 81.79 Neigh | 0.034382 | 0.034382 | 0.034382 | 0.0 | 5.47 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 3.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.05847 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491663 -330.23087 -330.23087 -280.97633 83.392831 -91.888771 -834.43305 -330.23087 0 491700 -330.23628 -330.23628 76.453148 94.707866 90.33492 44.316658 -330.23628 0 491800 -330.23647 -330.23647 -3.5755052 4.9496214 0.62805173 -16.304189 -330.23647 0 491900 -330.23648 -330.23648 -2.0594988 0.88708858 -3.8616939 -3.2038911 -330.23648 0 492000 -330.23648 -330.23648 -0.45057424 -1.012274 -0.23020682 -0.10924195 -330.23648 0 492100 -330.23648 -330.23648 -0.0049344186 -0.0050465216 -0.011094016 0.0013372815 -330.23648 0 492200 -330.23648 -330.23648 -0.00020641887 -0.00081765414 -0.00044343599 0.00064183352 -330.23648 0 492300 -330.23648 -330.23648 5.5000634e-06 -8.5698931e-06 -4.4771982e-05 6.9842065e-05 -330.23648 0 492400 -330.23648 -330.23648 -1.6760974e-08 1.6743725e-07 1.4160487e-07 -3.5932504e-07 -330.23648 0 492500 -330.23648 -330.23648 -1.7020457e-08 -6.5949758e-09 -1.5768642e-08 -2.8697754e-08 -330.23648 0 492527 -330.23648 -330.23648 -2.1535383e-09 -4.1542962e-09 -8.7757775e-10 -1.428741e-09 -330.23648 0 Loop time of 0.609615 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.230873302 -330.236478271 -330.236478271 Force two-norm initial, final = 1.08427 8.85386e-12 Force max component initial, final = 1.03433 5.14688e-12 Final line search alpha, max atom move = 1 5.14688e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4911 | 0.4911 | 0.4911 | 0.0 | 80.56 Neigh | 0.042596 | 0.042596 | 0.042596 | 0.0 | 6.99 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 3.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.12 Other | | 0.05479 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 492527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492527 -330.28804 -330.28804 -253.41241 73.933684 -82.195683 -751.97523 -330.28804 0 492600 -330.29295 -330.29295 -4.0142118 -8.6779625 -3.9157357 0.55106294 -330.29295 0 492700 -330.29298 -330.29298 0.29088914 -0.084228223 0.029709949 0.92718568 -330.29298 0 492800 -330.29298 -330.29298 -0.16333517 -0.047760003 -0.22532109 -0.21692443 -330.29298 0 492900 -330.29298 -330.29298 0.012932825 0.36370719 0.0052833244 -0.33019204 -330.29298 0 493000 -330.29298 -330.29298 -0.0062872926 0.00022596874 -0.014419334 -0.0046685127 -330.29298 0 493038 -330.29298 -330.29298 -0.00082914697 0.00023014489 -0.0010990195 -0.0016185663 -330.29298 0 Loop time of 0.371795 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28803982 -330.292982543 -330.292982543 Force two-norm initial, final = 0.978497 6.69145e-06 Force max component initial, final = 0.931899 2.00629e-06 Final line search alpha, max atom move = 1 2.00629e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29561 | 0.29561 | 0.29561 | 0.0 | 79.51 Neigh | 0.029308 | 0.029308 | 0.029308 | 0.0 | 7.88 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.39 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.11 Other | | 0.03376 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 493038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493038 -330.33102 -330.33102 -198.66693 54.719587 -65.471024 -585.24934 -330.33102 0 493100 -330.33431 -330.33431 7.0358482 7.0276472 10.682572 3.3973251 -330.33431 0 493200 -330.33437 -330.33437 -2.129424 -1.2759858 -4.0162729 -1.0960132 -330.33437 0 493300 -330.33437 -330.33437 -1.3002404 -1.623253 0.053315002 -2.3307832 -330.33437 0 493400 -330.33437 -330.33437 -0.35471107 -1.2090593 -2.6641984 2.8091245 -330.33437 0 493500 -330.33438 -330.33438 0.00081183785 0.057398584 -0.075822637 0.020859567 -330.33438 0 493600 -330.33438 -330.33438 0.00021760673 0.0063891465 -0.012541576 0.0068052495 -330.33438 0 493700 -330.33438 -330.33438 -0.0010473426 -0.0021048934 -0.00069397077 -0.00034316364 -330.33438 0 493778 -330.33438 -330.33438 4.3147846e-06 -5.335001e-05 -5.9611865e-05 0.00012590623 -330.33438 0 Loop time of 0.526487 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 = -330.331015497 -330.33437532 -330.33437532 Force two-norm initial, final = 0.76283 1.85255e-07 Force max component initial, final = 0.725126 1.56028e-07 Final line search alpha, max atom move = 1 1.56028e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43552 | 0.43552 | 0.43552 | 0.0 | 82.72 Neigh | 0.023156 | 0.023156 | 0.023156 | 0.0 | 4.40 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 3.23 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.05005 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 493778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493778 -330.35244 -330.35244 -101.90132 37.315347 -39.797819 -303.22149 -330.35244 0 493800 -330.35346 -330.35346 -5.5709988 -27.531116 0.39452597 10.423593 -330.35346 0 493900 -330.35357 -330.35357 11.044593 11.879935 6.677326 14.576517 -330.35357 0 494000 -330.35357 -330.35357 -0.79910784 -0.34129151 -0.65924082 -1.3967912 -330.35357 0 494100 -330.35358 -330.35358 0.26629198 0.17565623 0.35378912 0.26943057 -330.35358 0 494200 -330.35358 -330.35358 0.2603226 0.24621502 0.26398708 0.2707657 -330.35358 0 494300 -330.35358 -330.35358 0.0086427046 -0.075388943 0.03937758 0.061939477 -330.35358 0 494400 -330.35358 -330.35358 -0.00013152107 -0.0046393794 0.0072834684 -0.0030386522 -330.35358 0 494500 -330.35358 -330.35358 0.0042333393 0.0042923765 0.0046314929 0.0037761484 -330.35358 0 494600 -330.35358 -330.35358 4.400929e-06 5.0945837e-06 9.0600741e-06 -9.5187085e-07 -330.35358 0 494688 -330.35358 -330.35358 8.2150739e-10 2.2022805e-09 2.9856946e-09 -2.723453e-09 -330.35358 0 Loop time of 0.62672 on 1 procs for 910 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352438132 -330.353575225 -330.353575225 Force two-norm initial, final = 0.399512 9.37016e-12 Force max component initial, final = 0.375626 3.69838e-12 Final line search alpha, max atom move = 1 3.69838e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52905 | 0.52905 | 0.52905 | 0.0 | 84.42 Neigh | 0.016695 | 0.016695 | 0.016695 | 0.0 | 2.66 Comm | 0.019799 | 0.019799 | 0.019799 | 0.0 | 3.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.13 Other | | 0.06021 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 494688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494688 -330.3469 -330.3469 75.83806 54.645981 0.29576755 172.57243 -330.3469 0 494700 -330.34729 -330.34729 5.3401091 2.9789267 3.2872003 9.7542002 -330.34729 0 494800 -330.34736 -330.34736 -2.2432954 0.46436509 -1.6643648 -5.5298866 -330.34736 0 494900 -330.34736 -330.34736 0.019216583 -0.050083572 -0.010964965 0.11869829 -330.34736 0 495000 -330.34736 -330.34736 -0.27238341 -0.45110159 -0.13896669 -0.22708194 -330.34736 0 495100 -330.34736 -330.34736 -0.0019812545 0.002125219 0.0023630709 -0.010432054 -330.34736 0 495117 -330.34736 -330.34736 0.00015918249 0.00011041741 -0.00041315022 0.00078028027 -330.34736 0 Loop time of 0.301667 on 1 procs for 429 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 = -330.34689863 -330.347362511 -330.347362511 Force two-norm initial, final = 0.239042 1.55666e-06 Force max component initial, final = 0.213758 9.6647e-07 Final line search alpha, max atom move = 1 9.6647e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24606 | 0.24606 | 0.24606 | 0.0 | 81.57 Neigh | 0.017237 | 0.017237 | 0.017237 | 0.0 | 5.71 Comm | 0.0098748 | 0.0098748 | 0.0098748 | 0.0 | 3.27 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.12 Other | | 0.02805 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 495117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495117 -330.31339 -330.31339 244.19879 53.97143 36.99722 641.62771 -330.31339 0 495200 -330.31654 -330.31654 0.89318188 -3.5171156 32.870518 -26.673857 -330.31654 0 495300 -330.31656 -330.31656 2.1818118 1.749192 2.4076638 2.3885795 -330.31656 0 495400 -330.31656 -330.31656 -0.073835113 0.60960969 -0.97641089 0.14529585 -330.31656 0 495500 -330.31656 -330.31656 -0.064867085 0.21243481 -0.038079929 -0.36895613 -330.31656 0 495600 -330.31656 -330.31656 -0.025777486 -0.031998712 -0.016988756 -0.028344989 -330.31656 0 495700 -330.31656 -330.31656 -0.0014860868 0.0019168821 -0.0053133436 -0.0010617991 -330.31656 0 495800 -330.31656 -330.31656 -0.00011929165 -0.00022141536 -0.00012391818 -1.25414e-05 -330.31656 0 495900 -330.31656 -330.31656 8.144516e-07 6.606564e-07 6.7053949e-07 1.1121589e-06 -330.31656 0 496000 -330.31656 -330.31656 -5.6877445e-09 -2.6041832e-09 -1.3208457e-08 -1.2505928e-09 -330.31656 0 496010 -330.31656 -330.31656 -1.2203072e-10 -1.6236549e-09 -2.2729981e-10 1.4848626e-09 -330.31656 0 Loop time of 0.62532 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 = -330.313388223 -330.316559719 -330.316559719 Force two-norm initial, final = 0.831214 5.21836e-12 Force max component initial, final = 0.794806 2.01191e-12 Final line search alpha, max atom move = 1 2.01191e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52248 | 0.52248 | 0.52248 | 0.0 | 83.55 Neigh | 0.021832 | 0.021832 | 0.021832 | 0.0 | 3.49 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 3.20 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.06012 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 496010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496010 -330.2604 -330.2604 316.26547 3.4433101 56.635742 888.71736 -330.2604 0 496100 -330.26601 -330.26601 0.33637572 13.87891 -19.113413 6.2436302 -330.26601 0 496200 -330.26604 -330.26604 -0.28966731 -0.070758934 -0.31919297 -0.47905002 -330.26604 0 496300 -330.26604 -330.26604 -0.83842408 -1.052654 0.099150909 -1.5617692 -330.26604 0 496400 -330.26604 -330.26604 -0.37168535 -0.37638585 -0.33383701 -0.4048332 -330.26604 0 496497 -330.26604 -330.26604 0.0085687022 0.0092900049 0.0080805374 0.0083355643 -330.26604 0 Loop time of 0.360974 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260403557 -330.266040983 -330.266040983 Force two-norm initial, final = 1.14774 2.07675e-05 Force max component initial, final = 1.10108 1.1515e-05 Final line search alpha, max atom move = 1 1.1515e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28143 | 0.28143 | 0.28143 | 0.0 | 77.96 Neigh | 0.034628 | 0.034628 | 0.034628 | 0.0 | 9.59 Comm | 0.012345 | 0.012345 | 0.012345 | 0.0 | 3.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.11 Other | | 0.03209 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 496497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496497 -330.1961 -330.1961 339.83034 -48.151699 68.129018 999.5137 -330.1961 0 496500 -330.19708 -330.19708 527.15041 443.12596 363.40202 774.92325 -330.19708 0 496600 -330.20292 -330.20292 1.946114 -5.8609981 5.3736288 6.3257114 -330.20292 0 496700 -330.20294 -330.20294 -1.5300713 -0.8853004 -2.9514577 -0.75345574 -330.20294 0 496800 -330.20294 -330.20294 -0.55909383 -1.019794 -0.44049786 -0.21698966 -330.20294 0 496900 -330.20294 -330.20294 -0.36887707 0.12318943 1.1574933 -2.3873139 -330.20294 0 497000 -330.20294 -330.20294 -0.002292225 0.002984349 -0.0091416239 -0.0007194 -330.20294 0 497100 -330.20294 -330.20294 -9.9742589e-05 6.0477319e-05 -0.00026573476 -9.3970331e-05 -330.20294 0 497200 -330.20294 -330.20294 -1.7043417e-06 7.8996888e-07 -2.2498733e-06 -3.6531206e-06 -330.20294 0 497205 -330.20294 -330.20294 2.0489768e-07 2.2676802e-06 7.7473777e-07 -2.427725e-06 -330.20294 0 Loop time of 0.503503 on 1 procs for 708 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 = -330.196103083 -330.202939323 -330.202939323 Force two-norm initial, final = 1.29241 4.30217e-09 Force max component initial, final = 1.23863 3.00782e-09 Final line search alpha, max atom move = 1 3.00782e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41681 | 0.41681 | 0.41681 | 0.0 | 82.78 Neigh | 0.021832 | 0.021832 | 0.021832 | 0.0 | 4.34 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.12 Other | | 0.04784 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 497205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497205 -330.12707 -330.12707 341.89914 -79.864638 76.11777 1029.4443 -330.12707 0 497300 -330.13402 -330.13402 -10.707697 -17.330493 -5.8407732 -8.9518256 -330.13402 0 497400 -330.13408 -330.13408 -6.1897547 -6.7039503 -2.2411877 -9.6241259 -330.13408 0 497500 -330.13408 -330.13408 -0.32499174 -0.55686793 0.0037638445 -0.42187114 -330.13408 0 497600 -330.13408 -330.13408 -0.14214072 -0.23324152 -0.12901745 -0.064163175 -330.13408 0 497700 -330.13408 -330.13408 -0.048393492 -0.15138112 -0.014021874 0.020222522 -330.13408 0 497774 -330.13408 -330.13408 -0.043447267 -0.040074565 -0.022414202 -0.067853034 -330.13408 0 Loop time of 0.424236 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 = -330.127074582 -330.134079379 -330.134079379 Force two-norm initial, final = 1.33319 0.000140107 Force max component initial, final = 1.27602 8.40866e-05 Final line search alpha, max atom move = 1 8.40866e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33398 | 0.33398 | 0.33398 | 0.0 | 78.72 Neigh | 0.03669 | 0.03669 | 0.03669 | 0.0 | 8.65 Comm | 0.014434 | 0.014434 | 0.014434 | 0.0 | 3.40 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.13 Other | | 0.03851 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 109 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 : 497774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497774 -330.09415 -330.09415 179.24359 53.11496 -16.569709 501.18551 -330.09415 0 497800 -330.09576 -330.09576 14.412315 45.817872 -29.866566 27.285638 -330.09576 0 497900 -330.09584 -330.09584 -1.9050019 -0.43206066 -2.9766397 -2.3063053 -330.09584 0 498000 -330.09584 -330.09584 0.16907092 0.18278606 0.1974189 0.1270078 -330.09584 0 498100 -330.09584 -330.09584 0.13926117 0.17670126 0.1102493 0.13083295 -330.09584 0 498200 -330.09584 -330.09584 0.2392029 0.28223185 0.28884951 0.14652734 -330.09584 0 498300 -330.09584 -330.09584 0.00026349017 0.0040634209 0.0085816524 -0.011854603 -330.09584 0 498400 -330.09584 -330.09584 1.0785673e-06 4.2570741e-05 -2.4450328e-05 -1.4884711e-05 -330.09584 0 498500 -330.09584 -330.09584 4.4541005e-07 2.1753308e-07 1.2453493e-07 9.9416214e-07 -330.09584 0 498579 -330.09584 -330.09584 1.0487784e-09 8.7057925e-10 2.5118758e-09 -2.3611973e-10 -330.09584 0 Loop time of 0.559213 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 = -330.09414741 -330.09583969 -330.09583969 Force two-norm initial, final = 0.649116 6.94705e-12 Force max component initial, final = 0.621381 3.11491e-12 Final line search alpha, max atom move = 1 3.11491e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 82.50 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 5.11 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 3.17 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.05074 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 498579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498579 -330.01765 -330.01765 346.04617 -77.040368 68.808408 1046.3705 -330.01765 0 498600 -330.02406 -330.02406 -28.628145 -107.76927 -94.618375 116.50321 -330.02406 0 498700 -330.02452 -330.02452 0.98821675 1.753043 1.4182285 -0.20662124 -330.02452 0 498800 -330.02453 -330.02453 0.15035269 -0.13705454 0.42785793 0.16025469 -330.02453 0 498900 -330.02453 -330.02453 0.78532313 0.25335092 1.3624671 0.74015142 -330.02453 0 499000 -330.02453 -330.02453 -0.058267245 -0.14314465 -0.081106266 0.049449178 -330.02453 0 499100 -330.02453 -330.02453 -0.069468037 -0.086028353 -0.058428774 -0.063946982 -330.02453 0 499200 -330.02453 -330.02453 -0.096853236 -0.090850695 -0.065478497 -0.13423052 -330.02453 0 499300 -330.02453 -330.02453 0.0051365309 0.020439384 0.010343844 -0.015373636 -330.02453 0 499400 -330.02453 -330.02453 -4.1207291e-06 0.00029106692 0.0005412894 -0.00084471851 -330.02453 0 499500 -330.02453 -330.02453 1.3780976e-06 2.6468343e-05 -2.8608372e-05 6.2743211e-06 -330.02453 0 499600 -330.02453 -330.02453 6.8414533e-08 7.1387593e-08 -1.2767563e-08 1.4662357e-07 -330.02453 0 499689 -330.02453 -330.02453 3.8534275e-09 -4.4989074e-10 7.5632537e-09 4.4469195e-09 -330.02453 0 Loop time of 0.75931 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.017649373 -330.024529387 -330.024529387 Force two-norm initial, final = 1.35218 2.36142e-11 Force max component initial, final = 1.29749 9.38053e-12 Final line search alpha, max atom move = 1 9.38053e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63585 | 0.63585 | 0.63585 | 0.0 | 83.74 Neigh | 0.029534 | 0.029534 | 0.029534 | 0.0 | 3.89 Comm | 0.023501 | 0.023501 | 0.023501 | 0.0 | 3.10 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.12 Other | | 0.06936 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 89 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 : 499689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499689 -329.95341 -329.95341 324.85814 -64.505101 72.509802 966.56971 -329.95341 0 499700 -329.95846 -329.95846 -73.939059 -90.365895 -28.141502 -103.30978 -329.95846 0 499800 -329.9591 -329.9591 19.11997 -12.438698 34.100251 35.698355 -329.9591 0 499900 -329.95913 -329.95913 -2.0007157 -3.6484306 -0.96836785 -1.3853486 -329.95913 0 500000 -329.95913 -329.95913 -0.025847728 0.087697353 -0.17721339 0.011972857 -329.95913 0 500100 -329.95913 -329.95913 -0.092669119 -0.075693784 -0.11015146 -0.09216211 -329.95913 0 500200 -329.95913 -329.95913 -0.060520576 -0.11635551 -0.075728037 0.010521815 -329.95913 0 500300 -329.95913 -329.95913 -0.0016482839 -0.0018630689 -0.0021411489 -0.00094063398 -329.95913 0 500400 -329.95913 -329.95913 1.3843521e-05 -0.00088443548 -0.0008684587 0.0017944247 -329.95913 0 500500 -329.95913 -329.95913 -5.2007721e-07 -1.4947659e-06 -2.6655952e-06 2.6001295e-06 -329.95913 0 500600 -329.95913 -329.95913 4.2906327e-09 5.0064127e-09 5.5305778e-09 2.3349075e-09 -329.95913 0 500624 -329.95913 -329.95913 6.7299933e-08 1.7491299e-08 9.5759097e-08 8.8649403e-08 -329.95913 0 Loop time of 0.841721 on 1 procs for 935 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 = -329.953405869 -329.95912972 -329.95912972 Force two-norm initial, final = 1.24815 1.64303e-10 Force max component initial, final = 1.19885 1.18799e-10 Final line search alpha, max atom move = 1 1.18799e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71754 | 0.71754 | 0.71754 | 0.0 | 85.25 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 4.17 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 2.62 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.11 Other | | 0.06591 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 105 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 : 500624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500624 -329.8979 -329.8979 289.79388 -52.982333 70.422096 851.94189 -329.8979 0 500700 -329.90222 -329.90222 29.631613 1.9207127 45.134478 41.839649 -329.90222 0 500800 -329.90226 -329.90226 1.1487418 0.97627811 0.78587026 1.684077 -329.90226 0 500900 -329.90226 -329.90226 0.21618947 0.21996038 0.21892283 0.20968521 -329.90226 0 501000 -329.90226 -329.90226 0.0056840632 -0.013658938 0.032247019 -0.0015358915 -329.90226 0 501100 -329.90226 -329.90226 0.0036939195 0.004439827 0.0041706458 0.0024712856 -329.90226 0 501200 -329.90226 -329.90226 -5.6329178e-05 4.7583917e-05 -0.00013638826 -8.0183187e-05 -329.90226 0 501300 -329.90226 -329.90226 -6.4966751e-08 -2.3367753e-06 1.7044796e-06 4.3739538e-07 -329.90226 0 501400 -329.90226 -329.90226 -3.4923423e-08 4.6311721e-07 -4.5210865e-07 -1.1577883e-07 -329.90226 0 501472 -329.90226 -329.90226 2.2657588e-08 3.8213356e-08 1.5806582e-08 1.3952825e-08 -329.90226 0 Loop time of 0.596658 on 1 procs for 848 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 = -329.897899074 -329.902258324 -329.902258324 Force two-norm initial, final = 1.09953 6.12263e-11 Force max component initial, final = 1.05695 4.74264e-11 Final line search alpha, max atom move = 1 4.74264e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49398 | 0.49398 | 0.49398 | 0.0 | 82.79 Neigh | 0.029154 | 0.029154 | 0.029154 | 0.0 | 4.89 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 3.15 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.13 Other | | 0.05388 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 501472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501472 -329.85204 -329.85204 240.34768 -50.306959 60.888272 710.46172 -329.85204 0 501500 -329.85487 -329.85487 -120.01868 -21.859259 -208.99123 -129.20555 -329.85487 0 501600 -329.85502 -329.85502 3.2592318 7.7129218 0.79843902 1.2663346 -329.85502 0 501700 -329.85503 -329.85503 -0.80906384 -0.89221959 -0.8965422 -0.63842974 -329.85503 0 501800 -329.85503 -329.85503 -0.26309988 -0.49875214 -0.30175132 0.011203803 -329.85503 0 501900 -329.85503 -329.85503 0.85744074 1.1242475 0.48856104 0.95951369 -329.85503 0 502000 -329.85503 -329.85503 0.020040647 0.016785759 0.028163586 0.015172595 -329.85503 0 502100 -329.85503 -329.85503 0.00037779707 -0.00051730097 0.0023273908 -0.00067669863 -329.85503 0 502200 -329.85503 -329.85503 1.4372957e-06 -3.7755425e-07 3.3157335e-06 1.3737078e-06 -329.85503 0 502300 -329.85503 -329.85503 8.5230937e-10 -1.2722137e-08 2.094979e-08 -5.6707252e-09 -329.85503 0 502334 -329.85503 -329.85503 -1.2947659e-08 2.3826836e-08 -7.8678545e-09 -5.4801958e-08 -329.85503 0 Loop time of 0.608889 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 = -329.852041963 -329.855030404 -329.855030404 Force two-norm initial, final = 0.916974 7.53727e-11 Force max component initial, final = 0.881633 6.79993e-11 Final line search alpha, max atom move = 1 6.79993e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4991 | 0.4991 | 0.4991 | 0.0 | 81.97 Neigh | 0.035165 | 0.035165 | 0.035165 | 0.0 | 5.78 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 3.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.05443 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 103 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 : 502334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502334 -329.81595 -329.81595 187.47606 -40.794391 47.598122 555.62444 -329.81595 0 502400 -329.81774 -329.81774 19.850377 16.599818 16.525302 26.426013 -329.81774 0 502500 -329.81776 -329.81776 0.03776407 0.070401861 0.11467637 -0.071786017 -329.81776 0 502600 -329.81776 -329.81776 0.040400692 0.12076852 -0.033708671 0.034142225 -329.81776 0 502700 -329.81776 -329.81776 -0.049041894 -0.0081682389 -0.022173185 -0.11678426 -329.81776 0 502800 -329.81776 -329.81776 -0.0033515577 -0.0041502761 -0.0053821044 -0.00052229269 -329.81776 0 502900 -329.81776 -329.81776 3.7747713e-05 -0.00011785958 -6.5890445e-05 0.00029699316 -329.81776 0 503000 -329.81776 -329.81776 7.7790298e-05 7.8763369e-05 8.6947425e-05 6.7660101e-05 -329.81776 0 503100 -329.81776 -329.81776 5.4471893e-07 2.280866e-06 1.1386809e-06 -1.7853901e-06 -329.81776 0 503160 -329.81776 -329.81776 1.372702e-08 1.7525331e-08 1.2206362e-08 1.1449368e-08 -329.81776 0 Loop time of 0.581262 on 1 procs for 826 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 = -329.815948367 -329.817761326 -329.817761326 Force two-norm initial, final = 0.716831 4.68438e-11 Force max component initial, final = 0.68963 2.17573e-11 Final line search alpha, max atom move = 1 2.17573e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 83.14 Neigh | 0.026004 | 0.026004 | 0.026004 | 0.0 | 4.47 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 3.12 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05309 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 73 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 : 503160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503160 -329.78993 -329.78993 138.5673 -14.728782 33.75573 396.67496 -329.78993 0 503200 -329.79082 -329.79082 -5.5954262 -7.7859296 -5.2337271 -3.766622 -329.79082 0 503300 -329.79085 -329.79085 -3.967297 -3.2073433 -5.2183624 -3.4761852 -329.79085 0 503400 -329.79085 -329.79085 -0.037725231 0.2677252 0.21748505 -0.59838594 -329.79085 0 503500 -329.79085 -329.79085 0.066900301 0.13424445 0.091401907 -0.024945449 -329.79085 0 503600 -329.79085 -329.79085 0.0044053848 0.027857611 0.013182172 -0.027823629 -329.79085 0 503700 -329.79085 -329.79085 0.00039279011 -0.00016231554 -0.0005329649 0.0018736508 -329.79085 0 503711 -329.79085 -329.79085 -0.00088170787 -0.0021263901 0.00053753249 -0.001056266 -329.79085 0 Loop time of 0.370309 on 1 procs for 551 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 = -329.789926076 -329.790849949 -329.790849949 Force two-norm initial, final = 0.510584 4.49076e-06 Force max component initial, final = 0.492424 2.64007e-06 Final line search alpha, max atom move = 1 2.64007e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30825 | 0.30825 | 0.30825 | 0.0 | 83.24 Neigh | 0.017128 | 0.017128 | 0.017128 | 0.0 | 4.63 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 3.12 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.03287 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503711 -329.7747 -329.7747 87.520978 9.5699047 20.030382 232.96265 -329.7747 0 503800 -329.77502 -329.77502 1.1817121 1.0574547 0.2518781 2.2358036 -329.77502 0 503900 -329.77502 -329.77502 -0.15600246 -0.50845586 0.63721733 -0.59676885 -329.77502 0 504000 -329.77502 -329.77502 0.12146895 0.14721636 0.55172365 -0.33453318 -329.77502 0 504100 -329.77503 -329.77503 0.0013169364 -0.012967699 -0.0088857761 0.025804285 -329.77503 0 504200 -329.77503 -329.77503 -0.0015157061 0.00092437393 -0.0076006543 0.0021291622 -329.77503 0 504300 -329.77503 -329.77503 0.0029189536 0.0075853593 0.0028256038 -0.0016541023 -329.77503 0 504372 -329.77503 -329.77503 0.0016723639 0.0021665588 0.0012620709 0.0015884621 -329.77503 0 Loop time of 0.444013 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774700273 -329.775025095 -329.775025095 Force two-norm initial, final = 0.299928 4.19516e-06 Force max component initial, final = 0.28923 2.69006e-06 Final line search alpha, max atom move = 1 2.69006e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37952 | 0.37952 | 0.37952 | 0.0 | 85.48 Neigh | 0.0096071 | 0.0096071 | 0.0096071 | 0.0 | 2.16 Comm | 0.013435 | 0.013435 | 0.013435 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04079 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 504372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504372 -329.77087 -329.77087 24.792595 6.7988437 5.9576904 61.621252 -329.77087 0 504400 -329.7709 -329.7709 4.7486271 -1.9089828 9.7343955 6.4204686 -329.7709 0 504500 -329.7709 -329.7709 -0.11674466 0.33126822 0.96916765 -1.6506699 -329.7709 0 504600 -329.7709 -329.7709 0.31461636 1.0288577 -0.88531358 0.80030494 -329.7709 0 504700 -329.7709 -329.7709 0.5251913 0.35359111 0.34235326 0.87962953 -329.7709 0 504800 -329.7709 -329.7709 -0.079099245 0.020059288 -0.13751596 -0.11984106 -329.7709 0 504900 -329.7709 -329.7709 -0.0068354069 -0.0084934672 0.0045324384 -0.016545192 -329.7709 0 504968 -329.7709 -329.7709 0.0076831976 0.011456468 0.0052638652 0.0063292599 -329.7709 0 Loop time of 0.393023 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 = -329.770867606 -329.770901746 -329.770901746 Force two-norm initial, final = 0.0808549 1.84022e-05 Force max component initial, final = 0.0765106 1.42249e-05 Final line search alpha, max atom move = 1 1.42249e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33906 | 0.33906 | 0.33906 | 0.0 | 86.27 Neigh | 0.0057318 | 0.0057318 | 0.0057318 | 0.0 | 1.46 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 2.96 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.03608 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 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 : 504968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504968 -329.77849 -329.77849 -42.03852 -8.8272173 -8.1260244 -109.16232 -329.77849 0 505000 -329.77858 -329.77858 -5.9569259 1.8087923 -4.2103423 -15.469228 -329.77858 0 505100 -329.77858 -329.77858 2.9522781 5.2847374 2.3137391 1.2583577 -329.77858 0 505200 -329.77858 -329.77858 0.055557569 -0.48425341 0.62838931 0.022536808 -329.77858 0 505300 -329.77858 -329.77858 0.31081528 -0.40051349 0.10587929 1.22708 -329.77858 0 505400 -329.77858 -329.77858 0.0024429236 0.034442799 -0.0077611801 -0.019352848 -329.77858 0 505483 -329.77858 -329.77858 0.00098256413 0.00015936616 0.0020820919 0.00070623435 -329.77858 0 Loop time of 0.367073 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 = -329.778490715 -329.778584376 -329.778584376 Force two-norm initial, final = 0.142251 3.60697e-06 Force max component initial, final = 0.135542 2.58513e-06 Final line search alpha, max atom move = 1 2.58513e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31134 | 0.31134 | 0.31134 | 0.0 | 84.82 Neigh | 0.0097737 | 0.0097737 | 0.0097737 | 0.0 | 2.66 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.12 Other | | 0.03428 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 505483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505483 -329.79715 -329.79715 -96.951404 -2.3206725 -21.33335 -267.20019 -329.79715 0 505500 -329.79758 -329.79758 -12.739991 -41.829772 27.330202 -23.720401 -329.79758 0 505600 -329.79762 -329.79762 0.020394874 3.7086737 -1.1115913 -2.5358977 -329.79762 0 505700 -329.79762 -329.79762 0.2244635 -0.068407189 0.52720124 0.21459644 -329.79762 0 505800 -329.79762 -329.79762 0.3217885 0.30746708 0.28436317 0.37353526 -329.79762 0 505900 -329.79762 -329.79762 -0.006755482 0.020597472 -0.015802926 -0.025060993 -329.79762 0 505917 -329.79762 -329.79762 0.003165927 0.0044089658 0.0029166171 0.002172198 -329.79762 0 Loop time of 0.296936 on 1 procs for 434 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797149026 -329.797623754 -329.797623754 Force two-norm initial, final = 0.344725 1.32121e-05 Force max component initial, final = 0.331758 5.47367e-06 Final line search alpha, max atom move = 1 5.47367e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24609 | 0.24609 | 0.24609 | 0.0 | 82.88 Neigh | 0.015558 | 0.015558 | 0.015558 | 0.0 | 5.24 Comm | 0.009191 | 0.009191 | 0.009191 | 0.0 | 3.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.12 Other | | 0.02563 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 505917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505917 -329.8261 -329.8261 -141.54253 22.448987 -33.920874 -413.15571 -329.8261 0 506000 -329.82721 -329.82721 5.9904787 12.482231 8.0829277 -2.5937223 -329.82721 0 506100 -329.82722 -329.82722 -0.40060477 0.47810912 -1.2728868 -0.40703665 -329.82722 0 506200 -329.82722 -329.82722 -0.1217177 -0.56356629 -0.042918173 0.24133138 -329.82722 0 506300 -329.82722 -329.82722 -0.087013542 -0.028172267 -0.35899761 0.12612925 -329.82722 0 506400 -329.82722 -329.82722 -0.0029775665 0.0048282221 -0.0074568528 -0.0063040686 -329.82722 0 506500 -329.82722 -329.82722 -0.00033637436 0.00031903004 -0.00068965282 -0.00063850029 -329.82722 0 506533 -329.82722 -329.82722 2.1531897e-05 0.00026222913 -8.5293782e-05 -0.00011233966 -329.82722 0 Loop time of 0.434716 on 1 procs for 616 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 = -329.826098359 -329.827222465 -329.827222465 Force two-norm initial, final = 0.533166 3.72155e-07 Force max component initial, final = 0.512933 3.255e-07 Final line search alpha, max atom move = 1 3.255e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36614 | 0.36614 | 0.36614 | 0.0 | 84.22 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 3.45 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.12 Other | | 0.03967 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 506533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506533 -329.86477 -329.86477 -187.83896 37.772227 -46.296089 -554.99303 -329.86477 0 506600 -329.8668 -329.8668 7.6324239 5.7299774 9.9797367 7.1875575 -329.8668 0 506700 -329.86682 -329.86682 0.6752017 2.296311 -0.4969861 0.22628023 -329.86682 0 506800 -329.86682 -329.86682 -0.34615708 -0.094446531 -0.4755534 -0.4684713 -329.86682 0 506900 -329.86682 -329.86682 0.0014399404 -0.009901252 -0.0083435279 0.022564601 -329.86682 0 507000 -329.86682 -329.86682 6.1400018e-08 -1.8180109e-06 2.4189853e-06 -4.1677427e-07 -329.86682 0 507100 -329.86682 -329.86682 1.991134e-08 4.172614e-08 2.5175373e-08 -7.1674938e-09 -329.86682 0 507150 -329.86682 -329.86682 2.83621e-09 6.2606271e-09 -2.3646574e-09 4.6126603e-09 -329.86682 0 Loop time of 0.431315 on 1 procs for 617 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 = -329.864771656 -329.866819488 -329.866819488 Force two-norm initial, final = 0.71633 1.22176e-11 Force max component initial, final = 0.688936 7.76963e-12 Final line search alpha, max atom move = 1 7.76963e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35946 | 0.35946 | 0.35946 | 0.0 | 83.34 Neigh | 0.019236 | 0.019236 | 0.019236 | 0.0 | 4.46 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 3.08 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.12 Other | | 0.03875 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 507150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507150 -329.91315 -329.91315 -238.31376 35.763126 -57.272186 -693.43223 -329.91315 0 507200 -329.9163 -329.9163 6.6485249 -16.079312 35.489681 0.53520592 -329.9163 0 507300 -329.9164 -329.9164 -1.8714725 -0.17174513 0.21330669 -5.655979 -329.9164 0 507400 -329.9164 -329.9164 0.61421913 0.37156167 0.82507965 0.64601608 -329.9164 0 507487 -329.9164 -329.9164 -0.014636149 -0.028813595 0.0068738921 -0.021968744 -329.9164 0 Loop time of 0.256031 on 1 procs for 337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.913150954 -329.916399784 -329.916399784 Force two-norm initial, final = 0.893638 5.65486e-05 Force max component initial, final = 0.86064 3.575e-05 Final line search alpha, max atom move = 1 3.575e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20157 | 0.20157 | 0.20157 | 0.0 | 78.73 Neigh | 0.023764 | 0.023764 | 0.023764 | 0.0 | 9.28 Comm | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 3.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.12 Other | | 0.02188 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 507487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507487 -329.97135 -329.97135 -282.0056 34.079821 -63.370065 -816.72654 -329.97135 0 507500 -329.97543 -329.97543 63.256788 160.29913 -11.889046 41.360283 -329.97543 0 507600 -329.97592 -329.97592 -1.9488966 -4.2960931 6.9057456 -8.4563421 -329.97592 0 507700 -329.97595 -329.97595 -0.091805325 1.3489468 -0.18861251 -1.4357503 -329.97595 0 507800 -329.97595 -329.97595 0.9812037 1.4328711 -0.9956849 2.5064249 -329.97595 0 507900 -329.97595 -329.97595 0.20643625 0.1914777 0.12113446 0.30669659 -329.97595 0 507992 -329.97595 -329.97595 0.00038715516 -0.0042607483 -0.0018926667 0.0073148805 -329.97595 0 Loop time of 0.368262 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 = -329.971345786 -329.975950368 -329.975950368 Force two-norm initial, final = 1.05135 1.09307e-05 Force max component initial, final = 1.01344 9.0779e-06 Final line search alpha, max atom move = 1 9.0779e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29412 | 0.29412 | 0.29412 | 0.0 | 79.87 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 8.26 Comm | 0.012034 | 0.012034 | 0.012034 | 0.0 | 3.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03118 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507992 -330.03848 -330.03848 -307.38611 46.205759 -62.397583 -905.96649 -330.03848 0 508000 -330.04303 -330.04303 6.4219996 51.767361 -13.430009 -19.071353 -330.04303 0 508100 -330.04432 -330.04432 8.2052677 16.552401 0.62864063 7.4347613 -330.04432 0 508200 -330.04434 -330.04434 0.4292987 0.0025501122 0.62857272 0.65677328 -330.04434 0 508300 -330.04434 -330.04434 0.12605062 0.06216045 0.099211566 0.21677984 -330.04434 0 508400 -330.04434 -330.04434 -0.2388364 -0.25174095 -0.23552906 -0.22923918 -330.04434 0 508500 -330.04434 -330.04434 -0.0086339287 -0.0087429895 -0.02276485 0.0056060535 -330.04434 0 508600 -330.04434 -330.04434 -0.062081954 -0.082984223 -0.061997851 -0.041263786 -330.04434 0 508700 -330.04434 -330.04434 -0.0013549768 -0.0076275615 0.020846211 -0.01728358 -330.04434 0 508775 -330.04434 -330.04434 0.0016600482 0.0017694733 0.0016265001 0.0015841713 -330.04434 0 Loop time of 0.575737 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.03848229 -330.04433565 -330.04433565 Force two-norm initial, final = 1.16628 3.65608e-06 Force max component initial, final = 1.12389 2.19411e-06 Final line search alpha, max atom move = 1 2.19411e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47741 | 0.47741 | 0.47741 | 0.0 | 82.92 Neigh | 0.027194 | 0.027194 | 0.027194 | 0.0 | 4.72 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05241 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 508775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508775 -330.11181 -330.11181 -314.64423 60.581344 -57.577664 -946.93637 -330.11181 0 508800 -330.11812 -330.11812 99.169786 -35.043987 250.59535 81.957997 -330.11812 0 508900 -330.11851 -330.11851 -3.6014121 -4.6178601 -12.726416 6.5400399 -330.11851 0 509000 -330.11853 -330.11853 0.28505975 -0.19067783 1.2102644 -0.16440736 -330.11853 0 509100 -330.11853 -330.11853 0.0982775 -0.11488379 -0.27989065 0.68960693 -330.11853 0 509200 -330.11853 -330.11853 0.19376153 0.27348026 0.12885323 0.17895111 -330.11853 0 509300 -330.11853 -330.11853 0.0074714669 0.0045537057 0.006924076 0.010936619 -330.11853 0 509400 -330.11853 -330.11853 3.4638848e-05 -1.1435554e-05 -1.8604278e-05 0.00013395638 -330.11853 0 509500 -330.11853 -330.11853 2.6138137e-06 1.9832222e-06 3.6358526e-06 2.2223663e-06 -330.11853 0 509598 -330.11853 -330.11853 8.2379624e-09 1.185381e-08 1.2101013e-08 7.5906398e-10 -330.11853 0 Loop time of 0.595631 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 = -330.111811234 -330.118530286 -330.118530286 Force two-norm initial, final = 1.22058 2.93731e-11 Force max component initial, final = 1.17439 1.50038e-11 Final line search alpha, max atom move = 1 1.50038e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48959 | 0.48959 | 0.48959 | 0.0 | 82.20 Neigh | 0.034026 | 0.034026 | 0.034026 | 0.0 | 5.71 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.12 Other | | 0.05245 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 509598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509598 -330.18664 -330.18664 -309.48393 59.211614 -53.042991 -934.62042 -330.18664 0 509600 -330.18721 -330.18721 -77.327136 -121.00755 -131.06505 20.091195 -330.18721 0 509700 -330.19361 -330.19361 -6.6976677 -19.494031 0.44205739 -1.0410291 -330.19361 0 509800 -330.19364 -330.19364 1.9690998 2.2679517 4.2837414 -0.64439379 -330.19364 0 509900 -330.19365 -330.19365 1.1852874 0.78395647 2.6608499 0.11105584 -330.19365 0 510000 -330.19365 -330.19365 -0.53948814 -1.5746859 0.38664252 -0.43042107 -330.19365 0 510100 -330.19365 -330.19365 -0.06352412 0.32189885 -0.06815727 -0.44431394 -330.19365 0 510200 -330.19365 -330.19365 -0.04060839 -0.1443416 -0.0067446009 0.029261033 -330.19365 0 510300 -330.19365 -330.19365 -0.025215432 -0.021272372 -0.035960377 -0.018413549 -330.19365 0 510400 -330.19365 -330.19365 1.7613233e-05 0.0013091026 -0.0021954886 0.00093922565 -330.19365 0 510500 -330.19365 -330.19365 5.7808696e-08 -1.4004186e-06 -1.9399911e-07 1.7678438e-06 -330.19365 0 510600 -330.19365 -330.19365 1.4001401e-06 1.5373008e-06 1.3543662e-06 1.3087533e-06 -330.19365 0 510631 -330.19365 -330.19365 1.1734062e-07 8.2427008e-08 1.5112822e-07 1.1846663e-07 -330.19365 0 Loop time of 0.782749 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 = -330.186641912 -330.193646535 -330.193646535 Force two-norm initial, final = 1.20647 3.13885e-10 Force max component initial, final = 1.1588 1.87333e-10 Final line search alpha, max atom move = 1 1.87333e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6424 | 0.6424 | 0.6424 | 0.0 | 82.07 Neigh | 0.043673 | 0.043673 | 0.043673 | 0.0 | 5.58 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 3.16 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.07083 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510631 -330.25676 -330.25676 -293.11864 35.660897 -49.520124 -865.4967 -330.25676 0 510700 -330.26322 -330.26322 -1.1488748 -4.55302 44.516527 -43.410132 -330.26322 0 510800 -330.26329 -330.26329 1.2070263 0.85870711 0.31034768 2.452024 -330.26329 0 510900 -330.26329 -330.26329 -0.065969977 -0.66242603 -0.41456224 0.87907833 -330.26329 0 511000 -330.26329 -330.26329 -1.2097384 -0.2753875 -0.36184491 -2.9919828 -330.26329 0 511100 -330.26329 -330.26329 -0.03213412 -0.036524165 -0.021399585 -0.038478608 -330.26329 0 511200 -330.26329 -330.26329 -3.0377339e-05 -6.1816723e-05 -0.00014316292 0.00011384762 -330.26329 0 511300 -330.26329 -330.26329 -3.2519395e-06 3.6718117e-05 3.5507007e-06 -5.0024636e-05 -330.26329 0 511400 -330.26329 -330.26329 -2.4285706e-08 -8.1824075e-08 -7.9423794e-08 8.8390752e-08 -330.26329 0 511419 -330.26329 -330.26329 -9.3409911e-10 -2.3401239e-11 1.0516447e-08 -1.3295343e-08 -330.26329 0 Loop time of 0.570985 on 1 procs for 788 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 = -330.256763985 -330.263292094 -330.263292094 Force two-norm initial, final = 1.11815 2.84786e-11 Force max component initial, final = 1.07281 1.64839e-11 Final line search alpha, max atom move = 1 1.64839e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47007 | 0.47007 | 0.47007 | 0.0 | 82.33 Neigh | 0.031906 | 0.031906 | 0.031906 | 0.0 | 5.59 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 3.12 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.12 Other | | 0.05038 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 93 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 : 511419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511419 -330.31495 -330.31495 -257.21501 -3.7476009 -44.029942 -723.86747 -330.31495 0 511500 -330.32 -330.32 4.3564676 16.778414 -8.6732192 4.9642083 -330.32 0 511600 -330.32003 -330.32003 2.6880614 3.6769659 5.0468973 -0.65967894 -330.32003 0 511700 -330.32003 -330.32003 0.87944918 1.6980863 1.3079908 -0.36772952 -330.32003 0 511800 -330.32003 -330.32003 0.27889493 0.30420326 0.34583548 0.18664605 -330.32003 0 511900 -330.32003 -330.32003 0.020827194 0.034378043 0.0057178514 0.022385689 -330.32003 0 512000 -330.32003 -330.32003 0.031955909 0.031298855 0.04303891 0.021529961 -330.32003 0 512100 -330.32003 -330.32003 0.00014813603 -2.3138107e-05 -0.0012116196 0.0016791658 -330.32003 0 512118 -330.32003 -330.32003 3.5650146e-05 3.8458498e-05 3.1622269e-05 3.6869671e-05 -330.32003 0 Loop time of 0.541874 on 1 procs for 699 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 = -330.314954959 -330.320026646 -330.320026646 Force two-norm initial, final = 0.936261 9.00414e-08 Force max component initial, final = 0.897034 4.76373e-08 Final line search alpha, max atom move = 1 4.76373e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43712 | 0.43712 | 0.43712 | 0.0 | 80.67 Neigh | 0.037818 | 0.037818 | 0.037818 | 0.0 | 6.98 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 3.22 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.13 Other | | 0.04865 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512118 -330.35383 -330.35383 -182.51412 -39.925081 -30.223249 -477.39403 -330.35383 0 512200 -330.35637 -330.35637 -1.7743021 -16.551631 3.3784004 7.8503245 -330.35637 0 512300 -330.35642 -330.35642 0.40470169 0.3540433 -2.9027455 3.7628073 -330.35642 0 512400 -330.35642 -330.35642 0.045786648 -1.1182637 -0.41333054 1.6689542 -330.35642 0 512500 -330.35642 -330.35642 0.032349642 0.064466421 0.04996394 -0.017381435 -330.35642 0 512600 -330.35642 -330.35642 -1.7209792e-05 -8.0789141e-05 -0.00030171041 0.00033087018 -330.35642 0 512700 -330.35642 -330.35642 4.7969316e-06 5.8187228e-05 5.1791779e-05 -9.5588212e-05 -330.35642 0 512800 -330.35642 -330.35642 -6.8760186e-08 -1.1474079e-07 -2.2297761e-07 1.3143784e-07 -330.35642 0 512900 -330.35642 -330.35642 6.1419256e-08 2.599397e-08 4.7693931e-08 1.1056987e-07 -330.35642 0 512919 -330.35642 -330.35642 6.0093302e-09 5.1157001e-09 5.5137544e-09 7.3985362e-09 -330.35642 0 Loop time of 0.634452 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353831735 -330.356418127 -330.356418127 Force two-norm initial, final = 0.621187 1.39499e-11 Force max component initial, final = 0.591462 9.16757e-12 Final line search alpha, max atom move = 1 9.16757e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50848 | 0.50848 | 0.50848 | 0.0 | 80.15 Neigh | 0.046711 | 0.046711 | 0.046711 | 0.0 | 7.36 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 3.28 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.12 Other | | 0.05757 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512919 -330.36764 -330.36764 -47.619074 -46.051475 1.6115987 -98.417347 -330.36764 0 513000 -330.36795 -330.36795 0.48925073 0.545345 0.12600462 0.79640257 -330.36795 0 513100 -330.36796 -330.36796 -0.55122634 1.5542883 0.53160915 -3.7395764 -330.36796 0 513200 -330.36797 -330.36797 -0.036839083 -0.17941126 0.1663185 -0.097424491 -330.36797 0 513300 -330.36797 -330.36797 -0.00079479376 -0.0071577296 -0.00056107617 0.0053344245 -330.36797 0 513400 -330.36797 -330.36797 1.7574783e-05 1.7150781e-05 1.6969505e-05 1.8604064e-05 -330.36797 0 513500 -330.36797 -330.36797 -2.4238686e-08 -4.7166361e-08 -4.8860962e-08 2.3311264e-08 -330.36797 0 513502 -330.36797 -330.36797 -2.902033e-10 -1.433313e-09 3.4492974e-10 2.1777332e-10 -330.36797 0 Loop time of 0.451778 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 = -330.367635438 -330.367965662 -330.367965662 Force two-norm initial, final = 0.148832 1.06706e-11 Force max component initial, final = 0.121911 3.22935e-12 Final line search alpha, max atom move = 1 3.22935e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37314 | 0.37314 | 0.37314 | 0.0 | 82.59 Neigh | 0.022035 | 0.022035 | 0.022035 | 0.0 | 4.88 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.14 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.13 Other | | 0.04176 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 513502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513502 -330.35299 -330.35299 142.82359 -27.012119 59.038315 396.44456 -330.35299 0 513600 -330.35433 -330.35433 -3.5197642 -5.1200798 -2.0120571 -3.4271558 -330.35433 0 513700 -330.35433 -330.35433 0.87593321 2.3575708 0.48359652 -0.21336764 -330.35433 0 513800 -330.35433 -330.35433 0.61168823 0.46502028 0.36328108 1.0067633 -330.35433 0 513900 -330.35433 -330.35433 0.052905632 0.020170988 0.35928268 -0.22073678 -330.35433 0 514000 -330.35433 -330.35433 -0.0065865569 0.00959899 0.044692644 -0.074051304 -330.35433 0 514100 -330.35433 -330.35433 9.1454096e-05 0.00022336361 0.00051199359 -0.0004609949 -330.35433 0 514200 -330.35433 -330.35433 0.00081402556 0.0015029145 0.0011351193 -0.00019595719 -330.35433 0 514282 -330.35433 -330.35433 -6.1052415e-08 -3.0173472e-07 8.3108264e-08 3.5469213e-08 -330.35433 0 Loop time of 0.964253 on 1 procs for 780 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352987372 -330.354331755 -330.354331755 Force two-norm initial, final = 0.518502 5.27509e-10 Force max component initial, final = 0.491058 3.73842e-10 Final line search alpha, max atom move = 1 3.73842e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84813 | 0.84813 | 0.84813 | 0.0 | 87.96 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.93 Comm | 0.017822 | 0.017822 | 0.017822 | 0.0 | 1.85 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.08 Other | | 0.07883 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 514282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514282 -330.31522 -330.31522 247.0164 -51.073569 99.796819 692.32594 -330.31522 0 514300 -330.31855 -330.31855 63.225907 129.48048 23.746132 36.451107 -330.31855 0 514400 -330.31882 -330.31882 3.3255422 11.582944 6.2191819 -7.8254989 -330.31882 0 514500 -330.31883 -330.31883 -0.80638872 -2.1499558 -0.14375251 -0.12545784 -330.31883 0 514600 -330.31883 -330.31883 -0.18465972 -0.028369032 0.028194945 -0.55380507 -330.31883 0 514700 -330.31883 -330.31883 -0.10944287 -0.28523105 -0.43514444 0.3920469 -330.31883 0 514800 -330.31883 -330.31883 -0.038856214 -0.0085147836 -0.091307693 -0.016746166 -330.31883 0 514900 -330.31883 -330.31883 -0.016941821 -0.0080242732 -0.025136302 -0.017664888 -330.31883 0 514908 -330.31883 -330.31883 -0.0041308007 -0.0056268328 0.0027679607 -0.0095335299 -330.31883 0 Loop time of 0.481995 on 1 procs for 626 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 = -330.315223753 -330.318826744 -330.318826744 Force two-norm initial, final = 0.903854 1.64445e-05 Force max component initial, final = 0.857644 1.18079e-05 Final line search alpha, max atom move = 1 1.18079e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40319 | 0.40319 | 0.40319 | 0.0 | 83.65 Neigh | 0.01735 | 0.01735 | 0.01735 | 0.0 | 3.60 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 3.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.12 Other | | 0.04595 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 514908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514908 -330.26314 -330.26314 290.4419 -84.22403 121.3563 834.19343 -330.26314 0 515000 -330.2681 -330.2681 5.3184118 18.716913 3.2695486 -6.0312265 -330.2681 0 515100 -330.26812 -330.26812 -1.8961927 -0.25422422 -5.0832385 -0.35111534 -330.26812 0 515200 -330.26812 -330.26812 0.56440954 0.24039162 0.89870715 0.55412984 -330.26812 0 515250 -330.26812 -330.26812 0.057702276 0.026298057 0.08341815 0.06339062 -330.26812 0 Loop time of 0.273778 on 1 procs for 342 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 = -330.263140897 -330.268121156 -330.268121156 Force two-norm initial, final = 1.09159 0.000136922 Force max component initial, final = 1.03356 0.000103368 Final line search alpha, max atom move = 1 0.000103368 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21495 | 0.21495 | 0.21495 | 0.0 | 78.51 Neigh | 0.025461 | 0.025461 | 0.025461 | 0.0 | 9.30 Comm | 0.0090179 | 0.0090179 | 0.0090179 | 0.0 | 3.29 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.11 Other | | 0.02399 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 515250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515250 -330.20382 -330.20382 301.54065 -106.7022 129.00191 882.32224 -330.20382 0 515300 -330.20905 -330.20905 -10.366791 -88.592179 37.651552 19.840254 -330.20905 0 515400 -330.2092 -330.2092 3.8900129 5.7161314 0.60656874 5.3473384 -330.2092 0 515500 -330.2092 -330.2092 0.99641419 0.1015737 1.7360804 1.1515885 -330.2092 0 515600 -330.2092 -330.2092 0.42777475 0.42322502 1.2342752 -0.37417591 -330.2092 0 515700 -330.2092 -330.2092 0.0084469815 -0.19422658 0.35553038 -0.13596286 -330.2092 0 515800 -330.2092 -330.2092 0.010332638 -0.45649212 0.28592452 0.20156551 -330.2092 0 515900 -330.2092 -330.2092 0.054502683 0.25366341 -0.060202443 -0.029952918 -330.2092 0 516000 -330.2092 -330.2092 -0.10988683 -0.19683998 -0.01488205 -0.11793845 -330.2092 0 516100 -330.2092 -330.2092 -0.0036986911 -0.0044181755 -0.0089187969 0.002240899 -330.2092 0 516200 -330.2092 -330.2092 -0.00039726478 -0.0010018938 -0.00035299022 0.00016308965 -330.2092 0 516300 -330.2092 -330.2092 -1.1772514e-05 -1.7858278e-06 -3.0960123e-05 -2.5715915e-06 -330.2092 0 516349 -330.2092 -330.2092 6.2397181e-07 6.3787893e-07 5.5016309e-07 6.8387339e-07 -330.2092 0 Loop time of 0.869833 on 1 procs for 1099 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 = -330.203824012 -330.20920107 -330.20920107 Force two-norm initial, final = 1.15657 3.02955e-09 Force max component initial, final = 1.09341 8.92606e-10 Final line search alpha, max atom move = 1 8.92606e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73652 | 0.73652 | 0.73652 | 0.0 | 84.67 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 2.89 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 2.99 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.12 Other | | 0.08093 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 516349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516349 -330.14305 -330.14305 294.54364 -110.54669 127.22973 866.94788 -330.14305 0 516400 -330.14795 -330.14795 -4.906065 8.0170015 2.368025 -25.103221 -330.14795 0 516500 -330.14809 -330.14809 -1.3900497 -3.5940493 -1.8424941 1.2663944 -330.14809 0 516600 -330.14809 -330.14809 0.4396564 0.85627452 -2.6529129 3.1156076 -330.14809 0 516700 -330.14809 -330.14809 0.087222174 0.10884054 0.14766643 0.0051595566 -330.14809 0 516800 -330.14809 -330.14809 -1.5014625e-05 0.021818685 -0.010539255 -0.011324474 -330.14809 0 516891 -330.14809 -330.14809 0.0051157803 0.006254897 0.0036917135 0.0054007305 -330.14809 0 Loop time of 0.479058 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143049719 -330.148090605 -330.148090605 Force two-norm initial, final = 1.13664 1.16097e-05 Force max component initial, final = 1.07458 7.75641e-06 Final line search alpha, max atom move = 1 7.75641e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37393 | 0.37393 | 0.37393 | 0.0 | 78.06 Neigh | 0.044671 | 0.044671 | 0.044671 | 0.0 | 9.32 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 3.38 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.04361 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516891 -330.08539 -330.08539 277.21385 -94.274735 119.87849 806.03779 -330.08539 0 516900 -330.08862 -330.08862 -174.77612 -535.52001 -29.612552 40.80419 -330.08862 0 517000 -330.08963 -330.08963 -0.61815258 -5.7371345 1.7427442 2.1399326 -330.08963 0 517100 -330.08964 -330.08964 -0.038361471 0.00058915154 -0.056826082 -0.058847484 -330.08964 0 517200 -330.08964 -330.08964 -0.1329448 -0.11911604 -0.11483289 -0.16488548 -330.08964 0 517300 -330.08964 -330.08964 -0.010502253 0.000976451 0.0021871855 -0.034670395 -330.08964 0 517400 -330.08964 -330.08964 0.00010680626 0.0012877449 -0.0014320745 0.00046474834 -330.08964 0 517500 -330.08964 -330.08964 0.00018433819 5.7329149e-05 0.00033960129 0.00015608412 -330.08964 0 517600 -330.08964 -330.08964 3.3621869e-07 -9.3537091e-06 8.6061573e-06 1.7562079e-06 -330.08964 0 517656 -330.08964 -330.08964 2.0054353e-07 2.2719753e-07 3.205437e-07 5.3889374e-08 -330.08964 0 Loop time of 0.629163 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085386882 -330.08964337 -330.08964337 Force two-norm initial, final = 1.05511 6.64787e-10 Force max component initial, final = 0.999291 3.97459e-10 Final line search alpha, max atom move = 1 3.97459e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51662 | 0.51662 | 0.51662 | 0.0 | 82.11 Neigh | 0.031173 | 0.031173 | 0.031173 | 0.0 | 4.95 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.13 Other | | 0.06006 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 517656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517656 -330.03427 -330.03427 249.85603 -68.114789 107.42548 710.25739 -330.03427 0 517700 -330.03742 -330.03742 -6.8327841 -7.6103298 -16.149176 3.261154 -330.03742 0 517800 -330.03751 -330.03751 0.76603019 -0.69561483 0.11757095 2.8761345 -330.03751 0 517900 -330.03751 -330.03751 1.2173373 0.53864505 -0.081139281 3.194506 -330.03751 0 518000 -330.03751 -330.03751 0.18497696 0.24407998 0.023188994 0.2876619 -330.03751 0 518100 -330.03751 -330.03751 0.055497733 0.05864764 0.069198124 0.038647433 -330.03751 0 518200 -330.03751 -330.03751 0.0549334 0.055382308 0.048047272 0.061370619 -330.03751 0 518275 -330.03751 -330.03751 -0.041906372 -0.051317062 -0.028545114 -0.04585694 -330.03751 0 Loop time of 0.501387 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 = -330.034265042 -330.03751357 -330.03751357 Force two-norm initial, final = 0.927542 0.000103174 Force max component initial, final = 0.880727 6.36547e-05 Final line search alpha, max atom move = 1 6.36547e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41116 | 0.41116 | 0.41116 | 0.0 | 82.01 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 5.20 Comm | 0.016134 | 0.016134 | 0.016134 | 0.0 | 3.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.13 Other | | 0.04727 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 518275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518275 -329.99183 -329.99183 209.8264 -46.744559 88.636255 587.58749 -329.99183 0 518300 -329.99389 -329.99389 15.387217 -36.854364 10.208851 72.807163 -329.99389 0 518400 -329.99402 -329.99402 1.9030098 0.62204516 2.101979 2.9850053 -329.99402 0 518500 -329.99402 -329.99402 -1.4179307 -1.3368558 -1.920682 -0.9962542 -329.99402 0 518600 -329.99402 -329.99402 0.46318599 0.43310315 0.86708957 0.089365234 -329.99402 0 518700 -329.99402 -329.99402 -0.0010165793 0.0037611887 -0.0032122848 -0.0035986418 -329.99402 0 518800 -329.99402 -329.99402 7.078651e-05 0.00046571952 -0.00029188377 3.852378e-05 -329.99402 0 518900 -329.99402 -329.99402 -4.4762117e-08 4.3146715e-06 -3.808461e-06 -6.4049688e-07 -329.99402 0 518970 -329.99402 -329.99402 6.9715961e-10 -1.9433755e-07 2.0054295e-07 -4.1139231e-09 -329.99402 0 Loop time of 0.551394 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 = -329.991826318 -329.994022297 -329.994022297 Force two-norm initial, final = 0.765745 4.77193e-10 Force max component initial, final = 0.728756 2.48761e-10 Final line search alpha, max atom move = 1 2.48761e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45596 | 0.45596 | 0.45596 | 0.0 | 82.69 Neigh | 0.024227 | 0.024227 | 0.024227 | 0.0 | 4.39 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.13 Other | | 0.05287 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 69 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 : 518970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518970 -329.95913 -329.95913 162.578 -26.908839 65.643033 448.9998 -329.95913 0 519000 -329.96034 -329.96034 3.5736743 0.48484321 6.2128314 4.0233482 -329.96034 0 519100 -329.9604 -329.9604 -0.21056306 1.0515843 -2.3465954 0.6633219 -329.9604 0 519200 -329.9604 -329.9604 0.18369819 0.010584525 0.53745345 0.0030566108 -329.9604 0 519300 -329.9604 -329.9604 0.31213392 -0.1003169 0.78679138 0.24992727 -329.9604 0 519400 -329.9604 -329.9604 0.0041001109 -0.017489744 0.032112234 -0.0023221574 -329.9604 0 519500 -329.9604 -329.9604 0.00027091667 0.00070069444 -0.00030557546 0.00041763103 -329.9604 0 519600 -329.9604 -329.9604 1.0897594e-06 -6.4390244e-06 -5.4886761e-06 1.5196979e-05 -329.9604 0 519700 -329.9604 -329.9604 4.4484375e-07 -3.275027e-06 1.1411301e-06 3.4684282e-06 -329.9604 0 519800 -329.9604 -329.9604 1.4510384e-07 1.9549978e-07 1.1586969e-07 1.2394205e-07 -329.9604 0 519803 -329.9604 -329.9604 -1.7866115e-08 -3.3422386e-08 -1.8845475e-09 -1.8291411e-08 -329.9604 0 Loop time of 0.68297 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.959134012 -329.960402367 -329.960402367 Force two-norm initial, final = 0.583518 5.168e-11 Force max component initial, final = 0.556967 4.14671e-11 Final line search alpha, max atom move = 1 4.14671e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56665 | 0.56665 | 0.56665 | 0.0 | 82.97 Neigh | 0.027625 | 0.027625 | 0.027625 | 0.0 | 4.04 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 3.14 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.12 Other | | 0.06625 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 519803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519803 -329.93697 -329.93697 113.97399 -3.191465 42.307925 302.8055 -329.93697 0 519900 -329.93754 -329.93754 0.59535889 2.0666375 1.906231 -2.1867918 -329.93754 0 520000 -329.93754 -329.93754 0.1796318 -0.12911319 0.36081486 0.30719372 -329.93754 0 520100 -329.93754 -329.93754 0.18218271 0.73087201 0.4338393 -0.61816317 -329.93754 0 520200 -329.93754 -329.93754 -0.0016115127 0.0037487496 -0.0092320861 0.00064879831 -329.93754 0 520300 -329.93754 -329.93754 -0.0043370568 -0.0036032571 -0.0048423819 -0.0045655312 -329.93754 0 520400 -329.93754 -329.93754 0.00075355498 0.0026065288 -0.0011545531 0.00080868922 -329.93754 0 520500 -329.93754 -329.93754 -1.4739736e-05 -0.00027139084 0.00029887118 -7.1699549e-05 -329.93754 0 520600 -329.93754 -329.93754 -1.6621061e-07 -2.0408856e-06 -3.7694708e-07 1.9192008e-06 -329.93754 0 520645 -329.93754 -329.93754 -1.2062642e-08 -1.3738902e-08 -1.4556121e-08 -7.8929031e-09 -329.93754 0 Loop time of 0.704627 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 = -329.93697341 -329.937543976 -329.937543976 Force two-norm initial, final = 0.392094 2.70616e-11 Force max component initial, final = 0.375669 1.80606e-11 Final line search alpha, max atom move = 1 1.80606e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58066 | 0.58066 | 0.58066 | 0.0 | 82.41 Neigh | 0.031344 | 0.031344 | 0.031344 | 0.0 | 4.45 Comm | 0.022431 | 0.022431 | 0.022431 | 0.0 | 3.18 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.13 Other | | 0.06911 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 520645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520645 -329.92614 -329.92614 58.780868 7.7410401 19.929704 148.67186 -329.92614 0 520700 -329.92627 -329.92627 -2.6663129 -2.9790894 0.034105667 -5.053955 -329.92627 0 520800 -329.92628 -329.92628 -0.93490102 -0.54287188 -0.69934657 -1.5624846 -329.92628 0 520900 -329.92628 -329.92628 -1.2575056 -1.5479213 -2.0315943 -0.19300121 -329.92628 0 521000 -329.92628 -329.92628 -0.089906901 0.036549013 -0.16089109 -0.14537862 -329.92628 0 521100 -329.92628 -329.92628 -0.18116077 -0.24759651 -0.22478328 -0.071102529 -329.92628 0 521200 -329.92628 -329.92628 -0.12404439 -0.35553202 -0.068001202 0.051400057 -329.92628 0 521300 -329.92628 -329.92628 -0.049561047 0.021518876 -0.02009331 -0.15010871 -329.92628 0 521400 -329.92628 -329.92628 0.00018896875 0.037658246 0.039036541 -0.07612788 -329.92628 0 521489 -329.92628 -329.92628 0.00028252596 0.0004216002 0.00040646395 1.9513727e-05 -329.92628 0 Loop time of 0.65146 on 1 procs for 844 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 = -329.926139729 -329.926277876 -329.926277876 Force two-norm initial, final = 0.192312 7.28849e-07 Force max component initial, final = 0.184464 5.23128e-07 Final line search alpha, max atom move = 1 5.23128e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55162 | 0.55162 | 0.55162 | 0.0 | 84.67 Neigh | 0.014264 | 0.014264 | 0.014264 | 0.0 | 2.19 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 3.10 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.13 Other | | 0.06436 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 521489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521489 -329.92702 -329.92702 -5.1631758 -1.7732082 -1.9681287 -11.74819 -329.92702 0 521500 -329.92703 -329.92703 -2.0356055 -3.7552211 -1.5470916 -0.80450389 -329.92703 0 521600 -329.92704 -329.92704 0.23032126 -0.18436466 1.3852387 -0.50991026 -329.92704 0 521700 -329.92704 -329.92704 0.29676553 0.64821328 -0.42776606 0.66984937 -329.92704 0 521800 -329.92704 -329.92704 0.11087906 -0.056149649 0.10759055 0.28119627 -329.92704 0 521900 -329.92704 -329.92704 0.0023311124 0.021840865 -0.018222538 0.00337501 -329.92704 0 522000 -329.92704 -329.92704 9.6976597e-05 0.00059333978 -0.0004263606 0.0001239506 -329.92704 0 522100 -329.92704 -329.92704 7.6237418e-07 3.038377e-05 -1.2222369e-05 -1.5874279e-05 -329.92704 0 522200 -329.92704 -329.92704 7.3941814e-07 7.5532768e-07 6.27969e-07 8.3495775e-07 -329.92704 0 522213 -329.92704 -329.92704 -3.8991742e-07 -3.0049206e-07 -3.9780487e-07 -4.7145534e-07 -329.92704 0 Loop time of 0.53382 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.927019095 -329.927036466 -329.927036466 Force two-norm initial, final = 0.0234354 8.64369e-10 Force max component initial, final = 0.0145773 5.84986e-10 Final line search alpha, max atom move = 1 5.84986e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45841 | 0.45841 | 0.45841 | 0.0 | 85.87 Neigh | 0.005851 | 0.005851 | 0.005851 | 0.0 | 1.10 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.99 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.05278 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522213 -329.93941 -329.93941 -66.208457 -6.362447 -23.841272 -168.42165 -329.93941 0 522300 -329.93964 -329.93964 -0.34938311 -0.96218177 1.436351 -1.5223185 -329.93964 0 522400 -329.93964 -329.93964 0.058746359 0.53650382 -0.70154506 0.34128032 -329.93964 0 522500 -329.93964 -329.93964 -0.90813211 0.14943858 -1.5467534 -1.3270815 -329.93964 0 522600 -329.93964 -329.93964 0.008019025 0.45782616 -0.09024794 -0.34352114 -329.93964 0 522700 -329.93964 -329.93964 -0.014118021 -0.018956909 -0.015896387 -0.0075007659 -329.93964 0 522800 -329.93964 -329.93964 -7.9766825e-05 5.0355232e-06 -0.00013434979 -0.0001099862 -329.93964 0 522900 -329.93964 -329.93964 -2.4268707e-06 -2.0095604e-06 -1.820951e-06 -3.4501006e-06 -329.93964 0 523000 -329.93964 -329.93964 1.0083245e-08 1.3860294e-07 1.0026386e-07 -2.0861706e-07 -329.93964 0 523056 -329.93964 -329.93964 7.6716091e-09 2.1964582e-09 9.6879391e-09 1.113043e-08 -329.93964 0 Loop time of 0.777448 on 1 procs for 843 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 = -329.939412866 -329.939641789 -329.939641789 Force two-norm initial, final = 0.220655 1.87774e-11 Force max component initial, final = 0.208979 1.38108e-11 Final line search alpha, max atom move = 1 1.38108e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66859 | 0.66859 | 0.66859 | 0.0 | 86.00 Neigh | 0.0087094 | 0.0087094 | 0.0087094 | 0.0 | 1.12 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 4.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.06672 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 523056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523056 -329.96269 -329.96269 -117.71188 8.4886569 -46.115596 -315.50871 -329.96269 0 523100 -329.96339 -329.96339 17.433489 36.200282 9.2097577 6.8904282 -329.96339 0 523200 -329.96342 -329.96342 -0.9682936 -2.6767908 -0.37377552 0.14568555 -329.96342 0 523300 -329.96342 -329.96342 -0.38865435 -0.049518421 -0.21710531 -0.89933931 -329.96342 0 523400 -329.96342 -329.96342 -0.9276476 -1.7137263 -0.73127082 -0.33794569 -329.96342 0 523500 -329.96342 -329.96342 -0.055234473 -0.11615623 0.01345091 -0.062998104 -329.96342 0 523600 -329.96342 -329.96342 0.00016527297 0.00020855754 -1.9074983e-05 0.00030633634 -329.96342 0 523634 -329.96342 -329.96342 -0.0016046938 -0.0011959099 -0.0016104763 -0.0020076952 -329.96342 0 Loop time of 0.472232 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 = -329.962687009 -329.963418818 -329.963418818 Force two-norm initial, final = 0.411221 3.52883e-06 Force max component initial, final = 0.391463 2.49108e-06 Final line search alpha, max atom move = 1 2.49108e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39718 | 0.39718 | 0.39718 | 0.0 | 84.11 Neigh | 0.012162 | 0.012162 | 0.012162 | 0.0 | 2.58 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 3.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.13 Other | | 0.04751 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 523634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523634 -329.99611 -329.99611 -166.43277 25.586969 -68.806938 -456.07833 -329.99611 0 523700 -329.99758 -329.99758 -12.571211 -18.041478 -3.9114455 -15.760711 -329.99758 0 523800 -329.99761 -329.99761 -2.7547161 -3.1813134 -2.6221798 -2.4606551 -329.99761 0 523900 -329.99761 -329.99761 0.17625989 0.17832977 0.10620412 0.24424578 -329.99761 0 524000 -329.99761 -329.99761 0.0083829807 -0.023120618 0.060670878 -0.012401318 -329.99761 0 524100 -329.99761 -329.99761 -0.048362199 -0.023753765 -0.028991552 -0.092341281 -329.99761 0 524161 -329.99761 -329.99761 0.0015008068 0.0019300233 -0.0021866672 0.0047590644 -329.99761 0 Loop time of 0.422136 on 1 procs for 527 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 = -329.996109647 -329.997606966 -329.997606966 Force two-norm initial, final = 0.594217 8.9418e-06 Force max component initial, final = 0.565814 5.90444e-06 Final line search alpha, max atom move = 1 5.90444e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34668 | 0.34668 | 0.34668 | 0.0 | 82.13 Neigh | 0.020698 | 0.020698 | 0.020698 | 0.0 | 4.90 Comm | 0.013414 | 0.013414 | 0.013414 | 0.0 | 3.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04074 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 524161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524161 -330.03909 -330.03909 -213.82005 36.720147 -89.413772 -588.76653 -330.03909 0 524200 -330.0415 -330.0415 62.720914 72.014928 82.329148 33.818667 -330.0415 0 524300 -330.04158 -330.04158 3.0032165 4.0519153 0.55712969 4.4006045 -330.04158 0 524400 -330.04158 -330.04158 0.28860156 -0.64331867 0.65635465 0.85276871 -330.04158 0 524500 -330.04158 -330.04158 0.26194004 0.060720609 0.23097947 0.49412005 -330.04158 0 524600 -330.04158 -330.04158 -0.1378641 -0.064823635 -0.17516412 -0.17360454 -330.04158 0 524700 -330.04158 -330.04158 -0.0095477592 -0.0025319905 -0.011133283 -0.014978004 -330.04158 0 524800 -330.04158 -330.04158 -0.0024899345 -0.0033267161 -0.0012724049 -0.0028706825 -330.04158 0 524900 -330.04158 -330.04158 0.00010528605 0.00010038261 0.00010188671 0.00011358885 -330.04158 0 525000 -330.04158 -330.04158 -1.5645964e-08 -1.0445647e-07 3.7160185e-08 2.0358392e-08 -330.04158 0 525085 -330.04158 -330.04158 4.1874384e-09 2.2414227e-09 1.0500308e-08 -1.7941531e-10 -330.04158 0 Loop time of 0.747068 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 = -330.039091669 -330.041579502 -330.041579502 Force two-norm initial, final = 0.766427 1.51042e-11 Force max component initial, final = 0.730321 1.30226e-11 Final line search alpha, max atom move = 1 1.30226e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61912 | 0.61912 | 0.61912 | 0.0 | 82.87 Neigh | 0.029017 | 0.029017 | 0.029017 | 0.0 | 3.88 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 3.19 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.13 Other | | 0.07395 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 525085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525085 -330.09067 -330.09067 -250.81538 53.333599 -104.06247 -701.71727 -330.09067 0 525100 -330.09384 -330.09384 -15.577075 -2.5917619 9.8707434 -54.010208 -330.09384 0 525200 -330.09423 -330.09423 -22.41787 -27.961319 -5.5665422 -33.725749 -330.09423 0 525300 -330.09424 -330.09424 0.13662049 0.27507396 -0.61037209 0.74515959 -330.09424 0 525400 -330.09424 -330.09424 0.86573177 0.92848514 1.3148272 0.35388297 -330.09424 0 525500 -330.09424 -330.09424 0.39425526 0.24697068 0.46298127 0.47281382 -330.09424 0 525600 -330.09424 -330.09424 0.00079597269 0.0045143058 0.0045584026 -0.0066847902 -330.09424 0 525700 -330.09424 -330.09424 0.0030100112 0.00019954615 0.0048537934 0.003976694 -330.09424 0 525800 -330.09424 -330.09424 -0.00086753885 -0.0009160816 -0.00080186667 -0.00088466829 -330.09424 0 525802 -330.09424 -330.09424 -2.8390424e-07 2.8267277e-05 -2.8416298e-05 -7.0269139e-07 -330.09424 0 Loop time of 0.566681 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090672877 -330.094237668 -330.094237668 Force two-norm initial, final = 0.913017 1.49751e-07 Force max component initial, final = 0.870264 3.52348e-08 Final line search alpha, max atom move = 1 3.52348e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45983 | 0.45983 | 0.45983 | 0.0 | 81.14 Neigh | 0.03355 | 0.03355 | 0.03355 | 0.0 | 5.92 Comm | 0.01838 | 0.01838 | 0.01838 | 0.0 | 3.24 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.13 Other | | 0.05401 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 525802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525802 -330.14872 -330.14872 -272.29791 75.316275 -112.27781 -779.9322 -330.14872 0 525900 -330.15319 -330.15319 -4.3384391 -0.034012912 6.1017812 -19.083086 -330.15319 0 526000 -330.15322 -330.15322 -0.47215015 -1.6498601 -1.6315017 1.8649114 -330.15322 0 526100 -330.15322 -330.15322 -0.17982619 0.26720546 -0.55649808 -0.25018595 -330.15322 0 526200 -330.15322 -330.15322 0.51607883 0.58902339 0.85824137 0.10097175 -330.15322 0 526300 -330.15323 -330.15323 0.011137702 0.026138338 0.027716805 -0.020442036 -330.15323 0 526400 -330.15323 -330.15323 0.010745169 0.038035552 0.00821533 -0.014015374 -330.15323 0 526500 -330.15323 -330.15323 0.0032837927 0.017159395 -0.00076455782 -0.0065434588 -330.15323 0 526600 -330.15323 -330.15323 2.0373585e-08 -1.684178e-06 1.3751233e-06 3.7017548e-07 -330.15323 0 526678 -330.15323 -330.15323 -2.0000119e-08 -2.899418e-08 -1.2879724e-08 -1.8126453e-08 -330.15323 0 Loop time of 0.765417 on 1 procs for 876 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 = -330.14871581 -330.153225008 -330.153225008 Force two-norm initial, final = 1.01563 5.16882e-11 Force max component initial, final = 0.967055 3.59349e-11 Final line search alpha, max atom move = 1 3.59349e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62824 | 0.62824 | 0.62824 | 0.0 | 82.08 Neigh | 0.044287 | 0.044287 | 0.044287 | 0.0 | 5.79 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.04 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.06864 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 121 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 : 526678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526678 -330.20957 -330.20957 -278.55506 89.725151 -115.70676 -809.68356 -330.20957 0 526700 -330.21426 -330.21426 -50.529961 41.65197 -106.90007 -86.341783 -330.21426 0 526800 -330.21463 -330.21463 -0.25027789 -1.5136104 4.1190592 -3.3562825 -330.21463 0 526900 -330.21464 -330.21464 0.014295188 0.027158236 -1.6813688 1.6970962 -330.21464 0 527000 -330.21464 -330.21464 0.012093663 -0.73521203 0.15306754 0.61842547 -330.21464 0 527080 -330.21464 -330.21464 -0.023710097 -0.051637902 -0.050502554 0.031010166 -330.21464 0 Loop time of 0.354793 on 1 procs for 402 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 = -330.209570444 -330.21464264 -330.21464264 Force two-norm initial, final = 1.05626 0.000106867 Force max component initial, final = 1.00371 6.3981e-05 Final line search alpha, max atom move = 1 6.3981e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 78.17 Neigh | 0.031784 | 0.031784 | 0.031784 | 0.0 | 8.96 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 3.38 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03316 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 527080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527080 -330.26799 -330.26799 -267.09227 91.007239 -113.59029 -778.69375 -330.26799 0 527100 -330.27255 -330.27255 -13.53759 -13.159578 -2.6852215 -24.76797 -330.27255 0 527200 -330.27298 -330.27298 3.4410079 4.2979845 3.0210482 3.003991 -330.27298 0 527300 -330.27299 -330.27299 -0.20862389 0.31525529 -0.84342744 -0.097699508 -330.27299 0 527400 -330.27299 -330.27299 0.22781463 0.465388 0.41725209 -0.19919621 -330.27299 0 527500 -330.27299 -330.27299 0.081404257 0.076021597 0.052032585 0.11615859 -330.27299 0 527600 -330.27299 -330.27299 0.00015356192 0.00039663385 -2.2470787e-05 8.6522695e-05 -330.27299 0 527700 -330.27299 -330.27299 4.8108323e-05 4.175517e-05 4.7685551e-05 5.4884249e-05 -330.27299 0 527800 -330.27299 -330.27299 2.0397667e-08 -6.0035687e-07 5.0036149e-08 6.1151372e-07 -330.27299 0 527900 -330.27299 -330.27299 1.1272423e-08 1.8570855e-08 9.1404632e-09 6.1059521e-09 -330.27299 0 527927 -330.27299 -330.27299 -1.6247799e-09 -1.2181933e-09 -1.0754613e-09 -2.5806851e-09 -330.27299 0 Loop time of 0.667153 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267990619 -330.272991128 -330.272991128 Force two-norm initial, final = 1.01812 4.5341e-12 Force max component initial, final = 0.96507 3.19905e-12 Final line search alpha, max atom move = 1 3.19905e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 82.59 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 4.31 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 3.25 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.06471 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 527927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527927 -330.31719 -330.31719 -231.80994 81.56957 -102.71136 -674.28803 -330.31719 0 528000 -330.32118 -330.32118 -9.6727448 -0.40527718 -32.589903 3.9769453 -330.32118 0 528100 -330.32127 -330.32127 -2.2668319 -3.6922528 -0.40356334 -2.7046796 -330.32127 0 528200 -330.32127 -330.32127 0.2096816 0.97201376 -1.2940209 0.951052 -330.32127 0 528300 -330.32127 -330.32127 0.0066602703 0.013724012 -0.0064560559 0.012712854 -330.32127 0 528366 -330.32127 -330.32127 -0.0069967377 -0.0078445676 -0.0033945542 -0.0097510915 -330.32127 0 Loop time of 0.355542 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317185256 -330.321274723 -330.321274723 Force two-norm initial, final = 0.884099 1.66338e-05 Force max component initial, final = 0.835491 1.20848e-05 Final line search alpha, max atom move = 1 1.20848e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27553 | 0.27553 | 0.27553 | 0.0 | 77.49 Neigh | 0.035669 | 0.035669 | 0.035669 | 0.0 | 10.03 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03161 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 101 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 : 528366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528366 -330.34941 -330.34941 -161.25983 68.155748 -79.509289 -472.42596 -330.34941 0 528400 -330.35162 -330.35162 -51.060391 -92.295764 -7.2127946 -53.672614 -330.35162 0 528500 -330.35172 -330.35172 0.8819737 -1.4791029 0.16618328 3.9588407 -330.35172 0 528600 -330.35172 -330.35172 0.88613386 0.33229968 2.2978549 0.028247037 -330.35172 0 528700 -330.35172 -330.35172 1.8638562 1.2019357 0.24303293 4.1466 -330.35172 0 528800 -330.35172 -330.35172 -0.059951376 -0.064595206 -0.058223677 -0.057035246 -330.35172 0 528817 -330.35172 -330.35172 0.0086565451 -0.0022950763 0.008840036 0.019424675 -330.35172 0 Loop time of 0.383495 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349414668 -330.351722447 -330.351722447 Force two-norm initial, final = 0.623965 4.03659e-05 Force max component initial, final = 0.585255 2.40678e-05 Final line search alpha, max atom move = 1 2.40678e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31352 | 0.31352 | 0.31352 | 0.0 | 81.75 Neigh | 0.019343 | 0.019343 | 0.019343 | 0.0 | 5.04 Comm | 0.012375 | 0.012375 | 0.012375 | 0.0 | 3.23 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.13 Other | | 0.03765 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 528817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528817 -330.35778 -330.35778 -33.594033 68.016207 -41.271235 -127.52707 -330.35778 0 528900 -330.35815 -330.35815 1.645483 4.420448 0.075308815 0.44069217 -330.35815 0 529000 -330.35816 -330.35816 0.013009555 -0.2340452 0.051740915 0.22133295 -330.35816 0 529100 -330.35816 -330.35816 -0.070157107 0.53628297 -0.5096095 -0.23714478 -330.35816 0 529200 -330.35816 -330.35816 -0.087885956 -0.11114728 -0.11951774 -0.032992856 -330.35816 0 529300 -330.35816 -330.35816 6.2075638e-05 0.00026403061 -0.00013962344 6.1819747e-05 -330.35816 0 529400 -330.35816 -330.35816 1.1276987e-07 1.356743e-06 -3.0304081e-07 -7.1539258e-07 -330.35816 0 529500 -330.35816 -330.35816 -3.4889374e-08 -4.2814527e-08 -3.6483957e-08 -2.5369638e-08 -330.35816 0 529539 -330.35816 -330.35816 -7.7768037e-09 -3.3494014e-08 2.419275e-08 -1.4029148e-08 -330.35816 0 Loop time of 0.636249 on 1 procs for 722 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 = -330.357776147 -330.35816077 -330.35816077 Force two-norm initial, final = 0.197622 5.47629e-11 Force max component initial, final = 0.157961 4.14804e-11 Final line search alpha, max atom move = 1 4.14804e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52751 | 0.52751 | 0.52751 | 0.0 | 82.91 Neigh | 0.022961 | 0.022961 | 0.022961 | 0.0 | 3.61 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.06671 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 529539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529539 -330.33744 -330.33744 175.65982 103.70966 7.8580794 415.41173 -330.33744 0 529600 -330.33895 -330.33895 0.72828803 19.179919 -4.1330851 -12.86197 -330.33895 0 529700 -330.33897 -330.33897 0.54951691 0.37255935 0.28683907 0.9891523 -330.33897 0 529800 -330.33897 -330.33897 0.31882865 0.32286427 0.62499501 0.0086266615 -330.33897 0 529900 -330.33897 -330.33897 -0.23098293 -0.36173393 0.71925668 -1.0504715 -330.33897 0 530000 -330.33897 -330.33897 0.30110203 0.32832332 0.31715809 0.25782468 -330.33897 0 530100 -330.33897 -330.33897 0.074863087 0.19825989 -0.010973306 0.037302677 -330.33897 0 530200 -330.33897 -330.33897 0.089170301 0.098753666 0.085375719 0.083381518 -330.33897 0 530300 -330.33897 -330.33897 -0.041341938 0.0013943911 -0.27457888 0.14915868 -330.33897 0 530400 -330.33897 -330.33897 0.01239738 0.0088894431 0.014610079 0.013692618 -330.33897 0 530500 -330.33897 -330.33897 2.0786984e-05 4.2103771e-05 8.7105051e-05 -6.6847869e-05 -330.33897 0 530600 -330.33897 -330.33897 6.4371778e-07 -0.00033992742 0.00018696729 0.00015489128 -330.33897 0 530700 -330.33897 -330.33897 3.9108209e-09 1.1570046e-08 3.1437152e-10 -1.5195543e-10 -330.33897 0 530725 -330.33897 -330.33897 -1.1960249e-09 1.9571214e-08 5.2563678e-09 -2.8415657e-08 -330.33897 0 Loop time of 0.886131 on 1 procs for 1186 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33743556 -330.338970051 -330.338970051 Force two-norm initial, final = 0.552527 4.35142e-11 Force max component initial, final = 0.514528 3.51929e-11 Final line search alpha, max atom move = 1 3.51929e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7525 | 0.7525 | 0.7525 | 0.0 | 84.92 Neigh | 0.017936 | 0.017936 | 0.017936 | 0.0 | 2.02 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 3.07 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.03 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.12 Other | | 0.08715 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 530725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530725 -330.29158 -330.29158 310.75479 81.810353 38.80277 811.65126 -330.29158 0 530800 -330.29637 -330.29637 -0.61954735 -6.7875853 -10.085375 15.014319 -330.29637 0 530900 -330.29642 -330.29642 0.5169391 -0.18233547 0.75101401 0.98213876 -330.29642 0 531000 -330.29642 -330.29642 0.23811739 -0.050125612 0.45255641 0.31192138 -330.29642 0 531100 -330.29642 -330.29642 -0.0830687 0.0011858526 0.04993985 -0.3003318 -330.29642 0 531200 -330.29642 -330.29642 0.0046766518 -0.015250704 -0.0082184301 0.037499089 -330.29642 0 531206 -330.29642 -330.29642 -0.052366004 -0.053245016 -0.04221955 -0.061633445 -330.29642 0 Loop time of 0.424336 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 = -330.291581831 -330.296421648 -330.296421648 Force two-norm initial, final = 1.05198 0.00011413 Force max component initial, final = 1.00545 7.63365e-05 Final line search alpha, max atom move = 1 7.63365e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32178 | 0.32178 | 0.32178 | 0.0 | 75.83 Neigh | 0.047934 | 0.047934 | 0.047934 | 0.0 | 11.30 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 3.55 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.11 Other | | 0.03898 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 111 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 : 531206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531206 -330.22974 -330.22974 357.10925 18.084701 52.352218 1000.8908 -330.22974 0 531300 -330.23664 -330.23664 -17.887864 -13.483792 -42.414031 2.2342313 -330.23664 0 531400 -330.23669 -330.23669 -0.2700052 -0.18534863 -0.021515788 -0.60315118 -330.23669 0 531500 -330.2367 -330.2367 0.19334752 0.913684 -0.21354213 -0.12009931 -330.2367 0 531600 -330.2367 -330.2367 -0.72393934 -0.41476228 -1.1917863 -0.56526941 -330.2367 0 531679 -330.2367 -330.2367 0.011394213 0.015309335 0.050109232 -0.031235928 -330.2367 0 Loop time of 0.401153 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229735515 -330.236695196 -330.236695196 Force two-norm initial, final = 1.29169 8.23869e-05 Force max component initial, final = 1.24016 6.21031e-05 Final line search alpha, max atom move = 1 6.21031e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31423 | 0.31423 | 0.31423 | 0.0 | 78.33 Neigh | 0.035549 | 0.035549 | 0.035549 | 0.0 | 8.86 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 3.44 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.03703 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531679 -330.15923 -330.15923 366.1339 -38.912899 59.035172 1078.2794 -330.15923 0 531700 -330.16657 -330.16657 -43.529511 -6.6438967 -57.267497 -66.677139 -330.16657 0 531800 -330.16701 -330.16701 -18.980678 24.016005 -43.58418 -37.373859 -330.16701 0 531900 -330.16701 -330.16701 -1.1343903 -1.7537381 -2.0841846 0.43475177 -330.16701 0 532000 -330.16701 -330.16701 -0.40918813 0.14411066 -0.53310084 -0.8385742 -330.16701 0 532100 -330.16701 -330.16701 -0.0049807573 0.0045711118 -0.087314747 0.067801363 -330.16701 0 532200 -330.16701 -330.16701 -0.00389462 -0.0077705657 -0.005537267 0.0016239728 -330.16701 0 532238 -330.16701 -330.16701 -0.013540577 -0.043989113 0.038449145 -0.035081761 -330.16701 0 Loop time of 0.441898 on 1 procs for 559 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 = -330.159233633 -330.16701161 -330.16701161 Force two-norm initial, final = 1.39199 8.88942e-05 Force max component initial, final = 1.33638 5.45467e-05 Final line search alpha, max atom move = 1 5.45467e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35781 | 0.35781 | 0.35781 | 0.0 | 80.97 Neigh | 0.027244 | 0.027244 | 0.027244 | 0.0 | 6.17 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 3.29 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04165 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 72 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 : 532238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532238 -330.08626 -330.08626 359.41697 -71.660078 63.920742 1085.9902 -330.08626 0 532300 -330.09375 -330.09375 3.2617613 132.80567 -74.381801 -48.638589 -330.09375 0 532400 -330.09389 -330.09389 -0.9368243 -2.3265361 1.4584549 -1.9423917 -330.09389 0 532500 -330.09389 -330.09389 -1.7830895 -3.8850212 -1.3594261 -0.10482109 -330.09389 0 532600 -330.09389 -330.09389 0.30354604 0.46958156 0.017830358 0.4232262 -330.09389 0 532700 -330.09389 -330.09389 0.40639049 0.41673543 0.45844197 0.34399406 -330.09389 0 532800 -330.09389 -330.09389 0.079253056 0.074843904 0.095617984 0.06729728 -330.09389 0 532900 -330.09389 -330.09389 0.048531432 -0.0047979354 0.078398707 0.071993526 -330.09389 0 533000 -330.09389 -330.09389 -0.038052215 -0.11741081 0.061508906 -0.058254739 -330.09389 0 533100 -330.09389 -330.09389 -0.00022123251 0.0078989376 -0.0012399056 -0.0073227296 -330.09389 0 533120 -330.09389 -330.09389 -0.00030724706 -0.00045400735 -0.00018787593 -0.00027985792 -330.09389 0 Loop time of 0.698765 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.086255382 -330.093887252 -330.093887252 Force two-norm initial, final = 1.40332 7.30436e-07 Force max component initial, final = 1.34628 5.63114e-07 Final line search alpha, max atom move = 1 5.63114e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56954 | 0.56954 | 0.56954 | 0.0 | 81.51 Neigh | 0.038356 | 0.038356 | 0.038356 | 0.0 | 5.49 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 3.29 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06678 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 109 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 : 533120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533120 -330.05698 -330.05698 165.91921 52.198343 -26.081628 471.64091 -330.05698 0 533200 -330.05843 -330.05843 -7.0182386 8.4519664 -11.805288 -17.701394 -330.05843 0 533300 -330.05845 -330.05845 -0.58951945 -0.42059678 -0.62459283 -0.72336874 -330.05845 0 533400 -330.05845 -330.05845 -0.13403114 -0.1052433 -0.16971028 -0.12713984 -330.05845 0 533500 -330.05845 -330.05845 -0.053726757 -0.080290217 -0.067052833 -0.013837222 -330.05845 0 533600 -330.05845 -330.05845 -4.1026644e-05 0.00022998471 -0.0021409435 0.0017878788 -330.05845 0 533700 -330.05845 -330.05845 -1.2458022e-07 -9.8958244e-07 8.1279586e-07 -1.9695407e-07 -330.05845 0 533800 -330.05845 -330.05845 -4.2618474e-07 -4.4091528e-07 -4.1446466e-07 -4.2317427e-07 -330.05845 0 533894 -330.05845 -330.05845 2.1522659e-09 1.8328463e-09 2.4739371e-09 2.1500143e-09 -330.05845 0 Loop time of 0.597566 on 1 procs for 774 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 = -330.056981481 -330.058445961 -330.058445961 Force two-norm initial, final = 0.61106 8.78403e-12 Force max component initial, final = 0.584835 3.10279e-12 Final line search alpha, max atom move = 1 3.10279e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49469 | 0.49469 | 0.49469 | 0.0 | 82.78 Neigh | 0.024761 | 0.024761 | 0.024761 | 0.0 | 4.14 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.25 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.13 Other | | 0.05778 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 533894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533894 -329.97809 -329.97809 359.22774 -65.693154 59.913809 1083.4625 -329.97809 0 533900 -329.98308 -329.98308 100.96398 159.50756 -32.168903 175.55327 -329.98308 0 534000 -329.9853 -329.9853 -0.25469865 4.093211 -11.171646 6.3143386 -329.9853 0 534100 -329.98534 -329.98534 -0.042354895 -0.011441335 -0.11365936 -0.0019639902 -329.98534 0 534200 -329.98534 -329.98534 0.15650523 0.29017117 0.17645092 0.0028936081 -329.98534 0 534300 -329.98534 -329.98534 -7.5743731e-05 0.00028957826 0.00019816209 -0.00071497154 -329.98534 0 534400 -329.98534 -329.98534 -1.5429875e-05 4.647486e-06 -3.5685603e-05 -1.5251509e-05 -329.98534 0 534460 -329.98534 -329.98534 -3.4063219e-07 1.0328437e-06 -1.9470612e-06 -1.0767901e-07 -329.98534 0 Loop time of 0.483022 on 1 procs for 566 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 = -329.97809348 -329.985337755 -329.985337755 Force two-norm initial, final = 1.3974 2.74775e-09 Force max component initial, final = 1.34367 2.41528e-09 Final line search alpha, max atom move = 1 2.41528e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38568 | 0.38568 | 0.38568 | 0.0 | 79.85 Neigh | 0.034125 | 0.034125 | 0.034125 | 0.0 | 7.06 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.33 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.12 Other | | 0.04641 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 534460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534460 -329.9136 -329.9136 331.61869 -56.635117 61.846285 989.64489 -329.9136 0 534500 -329.9193 -329.9193 51.717657 68.039304 -21.137016 108.25068 -329.9193 0 534600 -329.91949 -329.91949 1.5777458 3.4862107 -2.2235477 3.4705743 -329.91949 0 534700 -329.9195 -329.9195 1.2047076 -0.16747839 0.66585229 3.115749 -329.9195 0 534800 -329.9195 -329.9195 0.3442935 0.013623926 0.52999747 0.48925909 -329.9195 0 534900 -329.9195 -329.9195 0.025829418 0.024509523 0.025438545 0.027540186 -329.9195 0 535000 -329.9195 -329.9195 -3.7217046e-05 -0.00012687266 -0.000200725 0.00021594652 -329.9195 0 535100 -329.9195 -329.9195 3.4285234e-07 9.5775211e-07 -4.1992888e-06 4.2700937e-06 -329.9195 0 535162 -329.9195 -329.9195 -1.658275e-08 -2.0534945e-08 -2.2947217e-08 -6.2660888e-09 -329.9195 0 Loop time of 0.572276 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 = -329.91359978 -329.919498865 -329.919498865 Force two-norm initial, final = 1.27555 4.44396e-11 Force max component initial, final = 1.22766 2.84732e-11 Final line search alpha, max atom move = 1 2.84732e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46113 | 0.46113 | 0.46113 | 0.0 | 80.58 Neigh | 0.037272 | 0.037272 | 0.037272 | 0.0 | 6.51 Comm | 0.018985 | 0.018985 | 0.018985 | 0.0 | 3.32 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.05407 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 103 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 : 535162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535162 -329.85856 -329.85856 289.21733 -52.618174 57.912073 862.35808 -329.85856 0 535200 -329.8628 -329.8628 41.08428 59.05223 21.903218 42.297393 -329.8628 0 535300 -329.86295 -329.86295 0.10103691 -1.615716 1.6103494 0.30847737 -329.86295 0 535400 -329.86296 -329.86296 -0.31768406 -0.66494625 -0.2116353 -0.07647063 -329.86296 0 535500 -329.86296 -329.86296 0.2703331 0.38100712 0.20468721 0.22530497 -329.86296 0 535600 -329.86296 -329.86296 -0.0013621285 -0.010143351 -0.016386543 0.022443509 -329.86296 0 535700 -329.86296 -329.86296 0.014841842 0.0096239948 0.013298668 0.021602864 -329.86296 0 535800 -329.86296 -329.86296 0.0026550515 0.0034708319 0.0028146944 0.001679628 -329.86296 0 535900 -329.86296 -329.86296 0.00039093167 0.00017117813 0.0005824619 0.00041915497 -329.86296 0 536000 -329.86296 -329.86296 -1.0639867e-08 -1.3533554e-07 1.2268268e-07 -1.9266741e-08 -329.86296 0 536024 -329.86296 -329.86296 -2.3293266e-09 3.1288896e-10 -3.8509262e-09 -3.4499424e-09 -329.86296 0 Loop time of 0.70317 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858561104 -329.862956922 -329.862956922 Force two-norm initial, final = 1.11121 1.78917e-11 Force max component initial, final = 1.07005 5.80299e-12 Final line search alpha, max atom move = 1 5.80299e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57797 | 0.57797 | 0.57797 | 0.0 | 82.20 Neigh | 0.033301 | 0.033301 | 0.033301 | 0.0 | 4.74 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 3.26 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.12 Other | | 0.06797 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 536024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536024 -329.81336 -329.81336 235.56671 -53.719102 48.454128 711.9651 -329.81336 0 536100 -329.81629 -329.81629 -9.5992884 -26.289703 6.9078751 -9.416037 -329.81629 0 536200 -329.81632 -329.81632 -1.1666892 -0.00225259 -0.099745093 -3.39807 -329.81632 0 536300 -329.81632 -329.81632 -0.24381895 -0.39029484 -0.36497899 0.023816965 -329.81632 0 536400 -329.81632 -329.81632 -0.067489543 -0.21128906 -0.079579379 0.088399809 -329.81632 0 536500 -329.81632 -329.81632 -0.0098683534 -0.014178659 -0.013120082 -0.0023063186 -329.81632 0 536600 -329.81632 -329.81632 -0.00370195 -0.0030974529 -0.01057574 0.0025673424 -329.81632 0 536700 -329.81632 -329.81632 -0.037904399 -0.014725464 -0.044084843 -0.054902891 -329.81632 0 536800 -329.81632 -329.81632 0.00022240938 0.00024722704 0.00018230479 0.0002376963 -329.81632 0 536862 -329.81632 -329.81632 -3.0922283e-06 -4.9112916e-06 4.5835835e-06 -8.9489768e-06 -329.81632 0 Loop time of 0.671738 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813363281 -329.816322467 -329.816322467 Force two-norm initial, final = 0.917767 2.42344e-08 Force max component initial, final = 0.883648 1.11059e-08 Final line search alpha, max atom move = 1 1.11059e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54696 | 0.54696 | 0.54696 | 0.0 | 81.43 Neigh | 0.038826 | 0.038826 | 0.038826 | 0.0 | 5.78 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 3.30 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.11 Other | | 0.06289 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 97 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 : 536862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536862 -329.77791 -329.77791 182.37946 -42.440889 37.343226 552.23603 -329.77791 0 536900 -329.77961 -329.77961 -24.260278 -26.839097 -24.416616 -21.525121 -329.77961 0 537000 -329.77968 -329.77968 -2.4828226 -4.8289054 -3.9622578 1.3426955 -329.77968 0 537100 -329.77968 -329.77968 0.027954142 -0.35582521 0.42886718 0.010820456 -329.77968 0 537200 -329.77968 -329.77968 0.0015319844 -0.68158234 -0.45945433 1.1456326 -329.77968 0 537300 -329.77968 -329.77968 -0.0036060719 -0.026996117 -0.00066141919 0.016839321 -329.77968 0 537400 -329.77968 -329.77968 0.0016294605 0.001731469 0.0018973025 0.0012596101 -329.77968 0 537500 -329.77968 -329.77968 0.00057321399 0.00035238395 0.00032545763 0.0010418004 -329.77968 0 537600 -329.77968 -329.77968 -1.5592393e-06 -1.5518369e-06 -1.5016742e-06 -1.6242069e-06 -329.77968 0 537626 -329.77968 -329.77968 -3.6704228e-09 6.767302e-10 -7.0019628e-08 5.8331629e-08 -329.77968 0 Loop time of 0.615187 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.777912731 -329.779684574 -329.779684574 Force two-norm initial, final = 0.71165 2.48606e-10 Force max component initial, final = 0.685538 8.69343e-11 Final line search alpha, max atom move = 1 8.69343e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50297 | 0.50297 | 0.50297 | 0.0 | 81.76 Neigh | 0.0328 | 0.0328 | 0.0328 | 0.0 | 5.33 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 3.24 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.12 Other | | 0.05856 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 83 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 : 537626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537626 -329.7525 -329.7525 134.43439 -13.778615 26.496843 390.58495 -329.7525 0 537700 -329.75339 -329.75339 -6.1860775 1.205882 -10.275689 -9.488425 -329.75339 0 537800 -329.75339 -329.75339 0.47866156 0.32996179 0.61828485 0.48773803 -329.75339 0 537900 -329.75339 -329.75339 0.073975978 0.14558237 0.16769701 -0.091351444 -329.75339 0 538000 -329.75339 -329.75339 0.22517837 0.027892068 0.42813538 0.21950765 -329.75339 0 538100 -329.75339 -329.75339 -0.0028195282 0.0096081198 -0.0098520543 -0.0082146502 -329.75339 0 538200 -329.75339 -329.75339 -0.00011659696 -0.00053199282 -0.00018839918 0.00037060111 -329.75339 0 538300 -329.75339 -329.75339 -1.7114775e-06 -4.0139239e-07 -3.3167184e-06 -1.4163218e-06 -329.75339 0 538307 -329.75339 -329.75339 1.5857267e-07 1.3107324e-06 -7.3546494e-07 -9.9549485e-08 -329.75339 0 Loop time of 0.551612 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752502834 -329.753394111 -329.753394111 Force two-norm initial, final = 0.502201 1.92096e-09 Force max component initial, final = 0.484943 1.62763e-09 Final line search alpha, max atom move = 1 1.62763e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45439 | 0.45439 | 0.45439 | 0.0 | 82.38 Neigh | 0.025391 | 0.025391 | 0.025391 | 0.0 | 4.60 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 3.18 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.12 Other | | 0.05344 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 65 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 : 538307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538307 -329.73786 -329.73786 83.774161 10.744846 15.572199 225.00544 -329.73786 0 538400 -329.73816 -329.73816 -4.998921 -2.9417289 -9.328996 -2.7260381 -329.73816 0 538500 -329.73816 -329.73816 -0.3782759 -0.47652378 -0.35621239 -0.30209154 -329.73816 0 538600 -329.73816 -329.73816 -0.23581407 -0.21559572 -0.11892032 -0.37292617 -329.73816 0 538700 -329.73816 -329.73816 -0.0063260147 -0.021422687 -0.012936095 0.015380738 -329.73816 0 538716 -329.73816 -329.73816 0.00099300846 -0.00069440669 0.0049650704 -0.0012916383 -329.73816 0 Loop time of 0.343764 on 1 procs for 409 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737859607 -329.738164865 -329.738164865 Force two-norm initial, final = 0.289634 9.31683e-06 Force max component initial, final = 0.279395 6.16579e-06 Final line search alpha, max atom move = 1 6.16579e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28485 | 0.28485 | 0.28485 | 0.0 | 82.86 Neigh | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.79 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 3.27 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.12 Other | | 0.03415 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 34 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 : 538716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538716 -329.73455 -329.73455 20.941581 6.3970478 4.0392025 52.388492 -329.73455 0 538800 -329.73458 -329.73458 -1.6473868 -3.2385724 -1.0238272 -0.67976077 -329.73458 0 538900 -329.73458 -329.73458 -1.2444361 -0.78981696 -0.54531946 -2.398172 -329.73458 0 539000 -329.73458 -329.73458 -0.11585548 -0.31456476 0.078187405 -0.11118907 -329.73458 0 539100 -329.73458 -329.73458 0.0036286759 0.021866978 -0.054107052 0.043126101 -329.73458 0 539200 -329.73458 -329.73458 -0.019064839 0.026334661 -0.038120118 -0.04540906 -329.73458 0 539300 -329.73458 -329.73458 -3.2797208e-05 -0.00011741038 -3.4269229e-05 5.3287983e-05 -329.73458 0 539391 -329.73458 -329.73458 -5.5896344e-06 -3.2484148e-05 3.6535496e-06 1.2061695e-05 -329.73458 0 Loop time of 0.536766 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 = -329.734550737 -329.734580019 -329.734580019 Force two-norm initial, final = 0.0693778 4.53177e-08 Force max component initial, final = 0.0650571 4.03401e-08 Final line search alpha, max atom move = 1 4.03401e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45743 | 0.45743 | 0.45743 | 0.0 | 85.22 Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 1.51 Comm | 0.016755 | 0.016755 | 0.016755 | 0.0 | 3.12 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05372 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 539391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539391 -329.74263 -329.74263 -45.326535 -9.8790827 -7.4382933 -118.66223 -329.74263 0 539400 -329.74271 -329.74271 -16.21329 -37.883897 -8.5197475 -2.2362255 -329.74271 0 539500 -329.74273 -329.74273 -0.23629037 -0.39805106 -1.0131019 0.70228182 -329.74273 0 539600 -329.74273 -329.74273 -0.098945254 -0.13873461 -0.062778599 -0.09532255 -329.74273 0 539700 -329.74273 -329.74273 -0.00091001327 -0.00063702427 -0.00075480242 -0.0013382131 -329.74273 0 539800 -329.74273 -329.74273 -0.00010966403 -0.00011120174 4.4295884e-05 -0.00026208624 -329.74273 0 539837 -329.74273 -329.74273 -7.1519678e-09 3.4744278e-08 -5.4655642e-08 -1.5445396e-09 -329.74273 0 Loop time of 0.336424 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 = -329.742630117 -329.742733141 -329.742733141 Force two-norm initial, final = 0.154053 7.66867e-10 Force max component initial, final = 0.14736 1.90219e-10 Final line search alpha, max atom move = 1 1.90219e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28542 | 0.28542 | 0.28542 | 0.0 | 84.84 Neigh | 0.0075328 | 0.0075328 | 0.0075328 | 0.0 | 2.24 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 3.11 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.12 Other | | 0.03251 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 539837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539837 -329.7617 -329.7617 -98.814907 -2.563793 -17.788335 -276.09259 -329.7617 0 539900 -329.76219 -329.76219 7.8816798 -0.79499966 8.2671954 16.172844 -329.76219 0 540000 -329.7622 -329.7622 -0.094175336 -1.3585092 0.25532355 0.82065962 -329.7622 0 540100 -329.7622 -329.7622 0.96264461 0.79037057 1.1904604 0.90710286 -329.7622 0 540200 -329.7622 -329.7622 0.0044793433 -0.04654749 -0.004596513 0.064582033 -329.7622 0 540300 -329.7622 -329.7622 -0.00047133349 0.0059348481 -0.0065882275 -0.00076062107 -329.7622 0 540400 -329.7622 -329.7622 -5.1576335e-05 -5.3090429e-05 5.9349198e-05 -0.00016098777 -329.7622 0 540500 -329.7622 -329.7622 -2.212442e-05 -2.5622278e-05 -2.3729651e-05 -1.7021331e-05 -329.7622 0 540533 -329.7622 -329.7622 1.5708997e-06 -9.7856492e-06 -6.2000432e-06 2.0698392e-05 -329.7622 0 Loop time of 0.571171 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.761704789 -329.76219845 -329.76219845 Force two-norm initial, final = 0.355517 2.95615e-08 Force max component initial, final = 0.34285 2.57036e-08 Final line search alpha, max atom move = 1 2.57036e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 82.63 Neigh | 0.024464 | 0.024464 | 0.024464 | 0.0 | 4.28 Comm | 0.018498 | 0.018498 | 0.018498 | 0.0 | 3.24 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.05538 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 540533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540533 -329.79106 -329.79106 -141.18079 24.414312 -27.045475 -420.91121 -329.79106 0 540600 -329.79219 -329.79219 0.66691016 -3.7317425 0.7327671 4.9997059 -329.79219 0 540700 -329.79221 -329.79221 0.19393326 0.36406077 0.27228899 -0.054549967 -329.79221 0 540800 -329.79221 -329.79221 0.15717306 0.19825574 -0.14518246 0.4184459 -329.79221 0 540900 -329.79221 -329.79221 -0.18733736 -0.047875703 -0.55349744 0.039361067 -329.79221 0 541000 -329.79221 -329.79221 -0.18918128 -0.2370688 -0.11380013 -0.21667491 -329.79221 0 541100 -329.79221 -329.79221 -0.12228842 -0.091334849 -0.10522597 -0.17030443 -329.79221 0 541200 -329.79221 -329.79221 -0.034884654 -0.042378735 -0.014031186 -0.04824404 -329.79221 0 541300 -329.79221 -329.79221 -0.027910087 0.017313759 -0.081999544 -0.019044477 -329.79221 0 541309 -329.79221 -329.79221 0.00046577971 -0.00038105513 -0.0059310326 0.0077094268 -329.79221 0 Loop time of 0.631553 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.791058423 -329.792205322 -329.792205322 Force two-norm initial, final = 0.542368 2.49042e-05 Force max component initial, final = 0.522638 9.57311e-06 Final line search alpha, max atom move = 1 9.57311e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52449 | 0.52449 | 0.52449 | 0.0 | 83.05 Neigh | 0.025727 | 0.025727 | 0.025727 | 0.0 | 4.07 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 3.16 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.13 Other | | 0.06041 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541309 -329.83014 -329.83014 -185.24883 42.248247 -36.103494 -561.89123 -329.83014 0 541400 -329.83219 -329.83219 -5.41621 -7.0784639 -14.266128 5.0959614 -329.83219 0 541500 -329.83221 -329.83221 2.9257522 6.8698574 0.73208026 1.175319 -329.83221 0 541600 -329.83221 -329.83221 1.6555358 0.5319163 3.0802602 1.354431 -329.83221 0 541700 -329.83222 -329.83222 -1.6076495 -0.88477316 -2.8823815 -1.0557938 -329.83222 0 541800 -329.83222 -329.83222 0.10409485 0.020755645 0.47492407 -0.18339518 -329.83222 0 541900 -329.83222 -329.83222 0.090005227 0.17642176 0.046237425 0.047356502 -329.83222 0 541977 -329.83222 -329.83222 -0.0022052664 0.0010240843 -0.0072122888 -0.00042759447 -329.83222 0 Loop time of 0.570807 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 = -329.830142435 -329.832216294 -329.832216294 Force two-norm initial, final = 0.724427 1.50733e-05 Force max component initial, final = 0.697602 8.9528e-06 Final line search alpha, max atom move = 1 8.9528e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44072 | 0.44072 | 0.44072 | 0.0 | 77.21 Neigh | 0.058804 | 0.058804 | 0.058804 | 0.0 | 10.30 Comm | 0.019771 | 0.019771 | 0.019771 | 0.0 | 3.46 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.05076 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 152 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 : 541977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541977 -329.879 -329.879 -235.38377 40.309745 -45.058859 -701.40219 -329.879 0 542000 -329.88205 -329.88205 -14.919221 -85.329615 32.649338 7.9226136 -329.88205 0 542100 -329.88229 -329.88229 1.3528815 0.97508326 1.6951952 1.3883661 -329.88229 0 542200 -329.88229 -329.88229 0.69151159 0.8198418 0.69962977 0.5550632 -329.88229 0 542300 -329.88229 -329.88229 -0.28763139 -0.038578872 -0.17942994 -0.64488535 -329.88229 0 542400 -329.8823 -329.8823 -0.47675766 -0.39432223 -0.27292189 -0.76302886 -329.8823 0 542500 -329.8823 -329.8823 -0.025097793 0.002345668 -0.11149535 0.033856302 -329.8823 0 542600 -329.8823 -329.8823 -0.077503183 -0.083180804 -0.16366248 0.014333734 -329.8823 0 542700 -329.8823 -329.8823 -0.01876252 -0.043283916 0.0088650109 -0.021868655 -329.8823 0 542715 -329.8823 -329.8823 0.00095485278 0.0066186742 -0.0062852084 0.0025310926 -329.8823 0 Loop time of 0.620713 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879000604 -329.882295174 -329.882295174 Force two-norm initial, final = 0.902889 1.23225e-05 Force max component initial, final = 0.870661 8.21323e-06 Final line search alpha, max atom move = 1 8.21323e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51358 | 0.51358 | 0.51358 | 0.0 | 82.74 Neigh | 0.025915 | 0.025915 | 0.025915 | 0.0 | 4.18 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 3.21 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.13 Other | | 0.06032 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 542715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542715 -329.93798 -329.93798 -282.6663 33.300207 -51.603199 -829.69591 -329.93798 0 542800 -329.94266 -329.94266 -2.2571282 -3.8490661 7.1781125 -10.100431 -329.94266 0 542900 -329.9427 -329.9427 -1.3139233 -1.1199748 -0.39700598 -2.424789 -329.9427 0 543000 -329.9427 -329.9427 -0.72853616 -0.93609131 -0.3831378 -0.86637936 -329.9427 0 543100 -329.9427 -329.9427 0.035352399 -0.25945456 0.17386726 0.19164449 -329.9427 0 543200 -329.9427 -329.9427 -0.02714776 -0.0018207356 -0.06053881 -0.019083735 -329.9427 0 543250 -329.9427 -329.9427 -0.0038039842 0.021925158 -0.0063461645 -0.026990946 -329.9427 0 Loop time of 0.45636 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 = -329.937976491 -329.942696731 -329.942696731 Force two-norm initial, final = 1.06677 4.61819e-05 Force max component initial, final = 1.02969 3.35012e-05 Final line search alpha, max atom move = 1 3.35012e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36727 | 0.36727 | 0.36727 | 0.0 | 80.48 Neigh | 0.03029 | 0.03029 | 0.03029 | 0.0 | 6.64 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 3.33 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.13 Other | | 0.04291 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 543250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543250 -330.00666 -330.00666 -314.17737 38.260811 -52.826768 -927.96615 -330.00666 0 543300 -330.01253 -330.01253 71.08004 64.74872 12.795084 135.69632 -330.01253 0 543400 -330.01276 -330.01276 -0.03638347 0.93243875 0.0046591616 -1.0462483 -330.01276 0 543500 -330.01276 -330.01276 0.057727116 0.090034321 0.039653443 0.043493583 -330.01276 0 543600 -330.01276 -330.01276 0.050701565 0.055812135 -0.021274975 0.11756754 -330.01276 0 543700 -330.01276 -330.01276 -9.891058e-05 -0.0023401315 0.0023188852 -0.00027548539 -330.01276 0 543800 -330.01276 -330.01276 -1.4803339e-06 -1.1315691e-06 -6.4564359e-07 -2.6637891e-06 -330.01276 0 543900 -330.01276 -330.01276 -1.3536612e-09 -5.48203e-10 -5.4800524e-09 1.967272e-09 -330.01276 0 543910 -330.01276 -330.01276 -2.9261201e-08 -3.1070049e-08 -3.1474044e-08 -2.5239509e-08 -330.01276 0 Loop time of 0.564605 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 = -330.00666262 -330.012759806 -330.012759806 Force two-norm initial, final = 1.19309 6.44677e-11 Force max component initial, final = 1.15135 3.90395e-11 Final line search alpha, max atom move = 1 3.90395e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4622 | 0.4622 | 0.4622 | 0.0 | 81.86 Neigh | 0.029013 | 0.029013 | 0.029013 | 0.0 | 5.14 Comm | 0.018333 | 0.018333 | 0.018333 | 0.0 | 3.25 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05417 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 77 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 : 543910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543910 -330.08279 -330.08279 -326.80876 49.424477 -50.117434 -979.73334 -330.08279 0 544000 -330.0899 -330.0899 -22.941493 -5.0695316 -34.327769 -29.427179 -330.0899 0 544100 -330.08991 -330.08991 0.94436169 1.8927401 0.091192681 0.84915231 -330.08991 0 544200 -330.08991 -330.08991 0.36343158 -0.29399195 0.57918048 0.80510622 -330.08991 0 544300 -330.08991 -330.08991 -0.062593668 -0.71507634 0.31146807 0.21582727 -330.08991 0 544400 -330.08991 -330.08991 0.10058964 0.12570661 0.07322153 0.10284078 -330.08991 0 544500 -330.08991 -330.08991 0.0011627044 -0.011930557 0.0096916936 0.0057269766 -330.08991 0 544600 -330.08991 -330.08991 0.0028186516 0.0027941854 0.0014287696 0.0042329998 -330.08991 0 544700 -330.08991 -330.08991 1.1693079e-06 -1.0631558e-05 1.733846e-05 -3.1989784e-06 -330.08991 0 544800 -330.08991 -330.08991 -1.1987403e-08 -5.531811e-08 -1.1047812e-08 3.0403713e-08 -330.08991 0 544823 -330.08991 -330.08991 1.8622921e-09 -3.2421546e-09 4.7758043e-09 4.0532266e-09 -330.08991 0 Loop time of 0.758141 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.082786509 -330.089913665 -330.089913665 Force two-norm initial, final = 1.26109 9.00642e-12 Force max component initial, final = 1.21523 5.92211e-12 Final line search alpha, max atom move = 1 5.92211e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62354 | 0.62354 | 0.62354 | 0.0 | 82.25 Neigh | 0.037333 | 0.037333 | 0.037333 | 0.0 | 4.92 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 3.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.12 Other | | 0.07175 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 544823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544823 -330.16198 -330.16198 -326.75887 46.944149 -47.399635 -979.82114 -330.16198 0 544900 -330.16951 -330.16951 10.608644 3.9937979 4.0437506 23.788385 -330.16951 0 545000 -330.16959 -330.16959 0.21660296 0.097422005 0.11970716 0.43267973 -330.16959 0 545100 -330.16959 -330.16959 -0.44456322 -0.32576856 -0.7556391 -0.252282 -330.16959 0 545200 -330.16959 -330.16959 -0.007739219 0.0073524924 -0.0057925959 -0.024777553 -330.16959 0 545300 -330.16959 -330.16959 -0.068712422 -0.03287292 -0.034992313 -0.13827203 -330.16959 0 545400 -330.16959 -330.16959 -0.015904552 -0.016653894 -0.0036691366 -0.027390626 -330.16959 0 545500 -330.16959 -330.16959 -0.0014578692 0.0033626746 -0.0044472639 -0.0032890183 -330.16959 0 545600 -330.16959 -330.16959 -0.00066792335 -0.00047440472 -0.00038354444 -0.0011458209 -330.16959 0 545700 -330.16959 -330.16959 -2.394089e-07 -1.6759498e-07 -2.0196795e-07 -3.4866377e-07 -330.16959 0 545720 -330.16959 -330.16959 -8.3473849e-08 -1.8523573e-07 -1.0935188e-07 4.4166057e-08 -330.16959 0 Loop time of 0.749218 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 = -330.16198209 -330.169590831 -330.169590831 Force two-norm initial, final = 1.26307 2.98783e-10 Force max component initial, final = 1.21498 2.29569e-10 Final line search alpha, max atom move = 1 2.29569e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61683 | 0.61683 | 0.61683 | 0.0 | 82.33 Neigh | 0.03514 | 0.03514 | 0.03514 | 0.0 | 4.69 Comm | 0.024292 | 0.024292 | 0.024292 | 0.0 | 3.24 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.13 Other | | 0.07184 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545720 -330.23833 -330.23833 -317.21658 20.761781 -45.601127 -926.81041 -330.23833 0 545800 -330.24561 -330.24561 83.801779 87.487061 133.527 30.391277 -330.24561 0 545900 -330.2457 -330.2457 -1.3130933 0.52833926 -4.0903695 -0.37724963 -330.2457 0 546000 -330.2457 -330.2457 -0.57566473 -0.60768387 -0.46171379 -0.65759653 -330.2457 0 546100 -330.2457 -330.2457 0.0011087665 -0.0017289096 0.0033949002 0.0016603089 -330.2457 0 546200 -330.2457 -330.2457 -0.0001650705 -0.00020708274 0.0010461536 -0.0013342824 -330.2457 0 546294 -330.2457 -330.2457 -1.8103212e-06 1.7273176e-07 -2.0063427e-06 -3.5973526e-06 -330.2457 0 Loop time of 0.504893 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23832899 -330.245699789 -330.245699789 Force two-norm initial, final = 1.19605 9.15523e-09 Force max component initial, final = 1.14893 4.46055e-09 Final line search alpha, max atom move = 1 4.46055e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39106 | 0.39106 | 0.39106 | 0.0 | 77.45 Neigh | 0.050177 | 0.050177 | 0.050177 | 0.0 | 9.94 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 3.45 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.04556 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546294 -330.3049 -330.3049 -290.70732 -23.04503 -41.096527 -807.98041 -330.3049 0 546300 -330.30963 -330.30963 220.06957 53.290697 206.324 400.59401 -330.30963 0 546400 -330.31104 -330.31104 3.6017874 4.023186 2.5207207 4.2614555 -330.31104 0 546500 -330.31106 -330.31106 -0.28345727 -1.692122 -1.6926332 2.5343833 -330.31106 0 546600 -330.31106 -330.31106 -0.0061382131 -0.034002917 -0.0091228991 0.024711177 -330.31106 0 546694 -330.31106 -330.31106 -0.014712507 0.011852697 -0.052108481 -0.0038817373 -330.31106 0 Loop time of 0.360374 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.304896693 -330.31106393 -330.31106393 Force two-norm initial, final = 1.04469 6.87395e-05 Force max component initial, final = 1.00135 6.45631e-05 Final line search alpha, max atom move = 1 6.45631e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26802 | 0.26802 | 0.26802 | 0.0 | 74.37 Neigh | 0.047486 | 0.047486 | 0.047486 | 0.0 | 13.18 Comm | 0.01294 | 0.01294 | 0.01294 | 0.0 | 3.59 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.11 Other | | 0.03144 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546694 -330.35428 -330.35428 -228.04318 -64.663437 -26.936687 -592.52942 -330.35428 0 546700 -330.3571 -330.3571 178.11457 143.10374 70.349215 320.89075 -330.3571 0 546800 -330.35805 -330.35805 -16.444463 -60.838222 -10.230192 21.735026 -330.35805 0 546900 -330.35809 -330.35809 0.31622561 -0.95819209 -0.37413834 2.2810073 -330.35809 0 547000 -330.35809 -330.35809 -0.0038901983 -0.18501279 0.062146596 0.1111956 -330.35809 0 547100 -330.35809 -330.35809 0.0059640476 0.11832599 0.015497336 -0.11593118 -330.35809 0 547163 -330.35809 -330.35809 -5.3139007e-05 -0.00053162784 0.0010848294 -0.00071261854 -330.35809 0 Loop time of 0.384683 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354278382 -330.358086272 -330.358086272 Force two-norm initial, final = 0.77133 2.19955e-06 Force max component initial, final = 0.734147 1.34378e-06 Final line search alpha, max atom move = 1 1.34378e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30418 | 0.30418 | 0.30418 | 0.0 | 79.07 Neigh | 0.032454 | 0.032454 | 0.032454 | 0.0 | 8.44 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 3.32 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.03478 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 547163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547163 -330.38004 -330.38004 -109.86776 -77.313069 5.1165054 -257.40671 -330.38004 0 547200 -330.38092 -330.38092 2.4944386 12.432383 12.954699 -17.903766 -330.38092 0 547300 -330.38097 -330.38097 2.0745969 7.0956063 -0.10676696 -0.76504871 -330.38097 0 547400 -330.38097 -330.38097 0.80212645 0.8234118 0.77771351 0.80525402 -330.38097 0 547500 -330.38097 -330.38097 0.16907143 0.14654309 0.11262728 0.24804392 -330.38097 0 547600 -330.38097 -330.38097 -0.03633722 -0.031291827 -0.042621176 -0.035098656 -330.38097 0 547700 -330.38097 -330.38097 -0.032250108 0.0081211209 -0.051891087 -0.052980359 -330.38097 0 547800 -330.38097 -330.38097 -0.0002463783 0.0003461306 -0.00066872069 -0.00041654481 -330.38097 0 547900 -330.38097 -330.38097 -0.00015526397 -4.2387702e-05 -0.00031304727 -0.00011035694 -330.38097 0 548000 -330.38097 -330.38097 1.2644968e-08 2.3050066e-08 1.3257108e-08 1.6277296e-09 -330.38097 0 548018 -330.38097 -330.38097 5.6527254e-09 4.6535926e-09 7.0041662e-09 5.3004172e-09 -330.38097 0 Loop time of 0.652026 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 = -330.380040512 -330.380969715 -330.380969715 Force two-norm initial, final = 0.349596 1.34353e-11 Force max component initial, final = 0.318859 8.67488e-12 Final line search alpha, max atom move = 1 8.67488e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54434 | 0.54434 | 0.54434 | 0.0 | 83.48 Neigh | 0.025084 | 0.025084 | 0.025084 | 0.0 | 3.85 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.12 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.06126 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 548018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548018 -330.37786 -330.37786 75.344665 -54.879974 66.932721 213.98125 -330.37786 0 548100 -330.37837 -330.37837 -4.9004535 -3.2062892 -4.5856103 -6.9094611 -330.37837 0 548200 -330.37837 -330.37837 0.50622086 0.49379259 -0.11279364 1.1376636 -330.37837 0 548300 -330.37837 -330.37837 1.2813091 1.3483876 1.7662811 0.72925862 -330.37837 0 548400 -330.37838 -330.37838 0.1743522 -1.1846201 0.88384478 0.8238319 -330.37838 0 548500 -330.37838 -330.37838 -0.39230038 -0.55594154 -0.60441762 -0.016541993 -330.37838 0 548600 -330.37838 -330.37838 -0.05184412 0.16674193 -0.24208555 -0.080188742 -330.37838 0 548700 -330.37838 -330.37838 0.013431624 -0.039773093 0.16749313 -0.087425168 -330.37838 0 548800 -330.37838 -330.37838 2.2018925e-05 0.020149464 -0.04379188 0.023708472 -330.37838 0 548900 -330.37838 -330.37838 0.010092425 -0.0017828697 0.010573482 0.021486662 -330.37838 0 549000 -330.37838 -330.37838 -0.0019094149 -0.002020289 -0.0021337377 -0.0015742181 -330.37838 0 549100 -330.37838 -330.37838 -2.1404142e-05 -0.00023125074 -0.00026884471 0.00043588302 -330.37838 0 549200 -330.37838 -330.37838 -8.5049059e-09 -1.3491396e-09 -3.581229e-08 1.1646712e-08 -330.37838 0 549255 -330.37838 -330.37838 -1.8579509e-08 -9.4269905e-09 -3.6217319e-08 -1.0094218e-08 -330.37838 0 Loop time of 0.978118 on 1 procs for 1237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377864616 -330.378376422 -330.378376422 Force two-norm initial, final = 0.299079 4.97616e-11 Force max component initial, final = 0.265036 4.48582e-11 Final line search alpha, max atom move = 1 4.48582e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.832 | 0.832 | 0.832 | 0.0 | 85.06 Neigh | 0.017022 | 0.017022 | 0.017022 | 0.0 | 1.74 Comm | 0.030355 | 0.030355 | 0.030355 | 0.0 | 3.10 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.03 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.13 Other | | 0.09723 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 549255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549255 -330.34973 -330.34973 210.82847 -62.707477 121.18868 574.0042 -330.34973 0 549300 -330.35223 -330.35223 15.413754 72.334355 -1.6477507 -24.445341 -330.35223 0 549400 -330.35232 -330.35232 0.31411494 0.31124883 0.34664473 0.28445126 -330.35232 0 549500 -330.35232 -330.35232 0.41504546 0.8333142 0.032901365 0.3789208 -330.35232 0 549600 -330.35232 -330.35232 0.88618437 1.6382572 -0.043232518 1.0635284 -330.35232 0 549700 -330.35232 -330.35232 -0.0093124419 -0.246907 -0.051099118 0.2700688 -330.35232 0 549800 -330.35232 -330.35232 -0.084050617 0.17486737 -0.19506156 -0.23195767 -330.35232 0 549900 -330.35232 -330.35232 0.0018178451 0.032094567 -0.13413744 0.1074964 -330.35232 0 550000 -330.35232 -330.35232 3.9154332e-05 -0.0023852874 -0.0020584954 0.0045612458 -330.35232 0 550100 -330.35232 -330.35232 3.3614789e-06 2.1416276e-05 1.8400377e-05 -2.9732216e-05 -330.35232 0 550200 -330.35232 -330.35232 -1.5751853e-08 -1.39394e-08 -1.5380251e-08 -1.7935908e-08 -330.35232 0 550219 -330.35232 -330.35232 6.1754006e-09 5.4237331e-09 3.9172633e-09 9.1852054e-09 -330.35232 0 Loop time of 0.773557 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349734654 -330.352316376 -330.352316376 Force two-norm initial, final = 0.759829 2.03817e-11 Force max component initial, final = 0.711 1.13757e-11 Final line search alpha, max atom move = 1 1.13757e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64951 | 0.64951 | 0.64951 | 0.0 | 83.96 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.95 Comm | 0.024568 | 0.024568 | 0.024568 | 0.0 | 3.18 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.13 Other | | 0.07552 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 550219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550219 -330.30462 -330.30462 267.91594 -92.739615 146.88415 749.6033 -330.30462 0 550300 -330.30873 -330.30873 7.0627538 -0.0044503152 -1.1934373 22.386149 -330.30873 0 550400 -330.30876 -330.30876 -0.90234786 -1.3878677 -1.5125018 0.19332593 -330.30876 0 550500 -330.30877 -330.30877 -0.18040439 0.28819416 -0.28102827 -0.54837906 -330.30877 0 550600 -330.30877 -330.30877 0.036444374 -0.029882487 0.10057475 0.038640861 -330.30877 0 550700 -330.30877 -330.30877 0.00042941067 -0.0018310521 0.0025825623 0.00053672178 -330.30877 0 550800 -330.30877 -330.30877 -1.2074942e-05 0.00037248729 -0.0089231661 0.008514454 -330.30877 0 550900 -330.30877 -330.30877 -2.2086874e-06 2.0708103e-05 -2.7431203e-06 -2.4591045e-05 -330.30877 0 550938 -330.30877 -330.30877 1.7287056e-05 1.7036158e-05 1.7383929e-05 1.7441081e-05 -330.30877 0 Loop time of 0.608873 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.304619436 -330.30876516 -330.30876516 Force two-norm initial, final = 0.991073 3.79426e-08 Force max component initial, final = 0.928647 2.16029e-08 Final line search alpha, max atom move = 1 2.16029e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49418 | 0.49418 | 0.49418 | 0.0 | 81.16 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 5.84 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 3.30 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.13 Other | | 0.05812 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550938 -330.25009 -330.25009 285.27888 -116.40778 153.68666 818.55777 -330.25009 0 551000 -330.25481 -330.25481 9.5365256 6.2994708 12.461619 9.8484865 -330.25481 0 551100 -330.25485 -330.25485 -0.29079725 -0.52975798 -1.5877396 1.2451058 -330.25485 0 551200 -330.25485 -330.25485 0.79024246 1.7873425 0.35945329 0.22393161 -330.25485 0 551300 -330.25485 -330.25485 0.69096494 0.54261985 0.59395119 0.93632379 -330.25485 0 551400 -330.25485 -330.25485 -0.00026318141 -0.0035264354 -0.0012794706 0.0040163618 -330.25485 0 551497 -330.25485 -330.25485 -0.0044935931 -0.010214036 -0.004908005 0.001641262 -330.25485 0 Loop time of 0.460218 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.250090017 -330.254849421 -330.254849421 Force two-norm initial, final = 1.08285 1.43089e-05 Force max component initial, final = 1.01425 1.26619e-05 Final line search alpha, max atom move = 1 1.26619e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37345 | 0.37345 | 0.37345 | 0.0 | 81.15 Neigh | 0.027253 | 0.027253 | 0.027253 | 0.0 | 5.92 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 3.31 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04364 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 551497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551497 -330.19235 -330.19235 280.9013 -123.07574 148.58615 817.19348 -330.19235 0 551500 -330.19301 -330.19301 397.74279 348.6001 241.72359 602.90469 -330.19301 0 551600 -330.19693 -330.19693 -3.5730042 -20.729214 -9.6563887 19.66659 -330.19693 0 551700 -330.19695 -330.19695 -0.80995699 -1.598943 -0.11337361 -0.71755434 -330.19695 0 551800 -330.19695 -330.19695 -0.38374137 -0.85571938 0.099465071 -0.39496982 -330.19695 0 551900 -330.19695 -330.19695 -0.063215607 0.16788707 -0.16326867 -0.19426522 -330.19695 0 552000 -330.19695 -330.19695 0.10131028 0.10704282 0.12898662 0.067901393 -330.19695 0 552005 -330.19695 -330.19695 -0.0032231041 0.010368727 -0.001329403 -0.018708637 -330.19695 0 Loop time of 0.404802 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192347237 -330.196948941 -330.196948941 Force two-norm initial, final = 1.08063 2.82771e-05 Force max component initial, final = 1.01276 2.31818e-05 Final line search alpha, max atom move = 1 2.31818e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31709 | 0.31709 | 0.31709 | 0.0 | 78.33 Neigh | 0.038273 | 0.038273 | 0.038273 | 0.0 | 9.45 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 3.34 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03534 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 552005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552005 -330.13632 -330.13632 264.79935 -108.85029 136.90495 766.34338 -330.13632 0 552100 -330.14027 -330.14027 -4.6476661 -6.7071342 3.2464722 -10.482336 -330.14027 0 552200 -330.14028 -330.14028 0.36797761 0.25157254 0.10443778 0.7479225 -330.14028 0 552300 -330.14028 -330.14028 0.050454298 -0.083814433 0.30377228 -0.068594957 -330.14028 0 552400 -330.14028 -330.14028 -0.00096810734 -0.0023702618 0.0012579905 -0.0017920508 -330.14028 0 552500 -330.14028 -330.14028 3.260204e-05 0.0001152542 -0.00019328658 0.0001758385 -330.14028 0 552600 -330.14028 -330.14028 -4.2141698e-09 8.1787025e-07 -2.5608422e-07 -5.7442854e-07 -330.14028 0 552700 -330.14028 -330.14028 1.5893638e-09 1.3801949e-09 3.584993e-09 -1.9709654e-10 -330.14028 0 552727 -330.14028 -330.14028 2.1805071e-08 1.7866996e-09 2.9674996e-08 3.3953517e-08 -330.14028 0 Loop time of 0.516233 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136323177 -330.140275184 -330.140275184 Force two-norm initial, final = 1.01116 6.48917e-11 Force max component initial, final = 0.949924 4.20811e-11 Final line search alpha, max atom move = 1 4.20811e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43109 | 0.43109 | 0.43109 | 0.0 | 83.51 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 4.25 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 3.09 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.04649 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 552727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552727 -330.08582 -330.08582 240.11668 -79.626183 120.83196 679.14427 -330.08582 0 552800 -330.08884 -330.08884 1.0452763 2.5719699 -10.179207 10.743066 -330.08884 0 552900 -330.08887 -330.08887 -0.55893232 -0.60807006 -0.21550649 -0.8532204 -330.08887 0 553000 -330.08887 -330.08887 -0.30139451 0.041762628 0.031224124 -0.97717027 -330.08887 0 553100 -330.08887 -330.08887 0.26879468 0.28439181 0.29113061 0.23086163 -330.08887 0 553200 -330.08887 -330.08887 0.11262847 0.20629823 0.0091681622 0.12241903 -330.08887 0 553300 -330.08887 -330.08887 0.029796032 0.014553857 0.045291245 0.029542995 -330.08887 0 553400 -330.08887 -330.08887 0.009150839 -5.5249321e-05 -0.028567717 0.056075483 -330.08887 0 553500 -330.08887 -330.08887 0.0010149716 0.0007119039 0.0019317716 0.00040123939 -330.08887 0 553600 -330.08887 -330.08887 4.7239183e-05 4.6685454e-05 5.2641238e-05 4.2390856e-05 -330.08887 0 553640 -330.08887 -330.08887 7.2633029e-07 -2.7903098e-07 1.8120961e-06 6.4592579e-07 -330.08887 0 Loop time of 0.649015 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085819804 -330.088871424 -330.088871424 Force two-norm initial, final = 0.892936 5.1858e-09 Force max component initial, final = 0.841996 2.24694e-09 Final line search alpha, max atom move = 1 2.24694e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55106 | 0.55106 | 0.55106 | 0.0 | 84.91 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 2.66 Comm | 0.019606 | 0.019606 | 0.019606 | 0.0 | 3.02 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.13 Other | | 0.06006 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 553640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553640 -330.04344 -330.04344 204.41744 -50.454786 99.478435 564.22866 -330.04344 0 553700 -330.0455 -330.0455 1.4000533 3.5401528 -1.6699867 2.3299939 -330.0455 0 553800 -330.04553 -330.04553 -0.1002746 -0.18214956 -0.15117125 0.032497017 -330.04553 0 553900 -330.04553 -330.04553 -0.31961107 -0.32118939 -0.14244961 -0.49519422 -330.04553 0 554000 -330.04553 -330.04553 -0.00031995743 0.007418022 0.018489421 -0.026867315 -330.04553 0 554100 -330.04553 -330.04553 0.0018686362 0.00060280836 0.0013264595 0.0036766407 -330.04553 0 554200 -330.04553 -330.04553 5.540067e-05 4.9929368e-05 5.8262486e-05 5.8010157e-05 -330.04553 0 554300 -330.04553 -330.04553 1.6374618e-05 1.6499304e-05 1.4651228e-05 1.7973321e-05 -330.04553 0 554400 -330.04553 -330.04553 7.1567076e-08 6.832475e-08 7.3213867e-08 7.3162611e-08 -330.04553 0 554492 -330.04553 -330.04553 -1.3383447e-08 -1.2088886e-08 -1.2454079e-08 -1.5607376e-08 -330.04553 0 Loop time of 0.646496 on 1 procs for 852 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 = -330.043443366 -330.045526287 -330.045526287 Force two-norm initial, final = 0.739317 2.97452e-11 Force max component initial, final = 0.699652 1.93519e-11 Final line search alpha, max atom move = 1 1.93519e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53791 | 0.53791 | 0.53791 | 0.0 | 83.20 Neigh | 0.026678 | 0.026678 | 0.026678 | 0.0 | 4.13 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 3.10 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.13 Other | | 0.06084 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 554492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554492 -330.01065 -330.01065 159.65845 -25.835636 73.621923 431.18905 -330.01065 0 554500 -330.01149 -330.01149 78.107887 17.931626 157.63375 58.758283 -330.01149 0 554600 -330.01185 -330.01185 1.3666983 -2.3689174 1.5951463 4.8738661 -330.01185 0 554700 -330.01186 -330.01186 -0.33917316 -0.33142743 -0.34702558 -0.33906646 -330.01186 0 554800 -330.01186 -330.01186 -0.25039002 -0.024422677 -0.79905892 0.072311536 -330.01186 0 554900 -330.01186 -330.01186 0.13526677 0.12402553 0.12949636 0.15227841 -330.01186 0 555000 -330.01186 -330.01186 0.0006060939 -0.0021941721 0.0036557295 0.00035672429 -330.01186 0 555100 -330.01186 -330.01186 6.0887524e-05 3.086784e-05 0.0001177587 3.4036026e-05 -330.01186 0 555200 -330.01186 -330.01186 -1.4463104e-08 4.3637141e-09 -9.2362914e-08 4.4609887e-08 -330.01186 0 555296 -330.01186 -330.01186 -4.6423778e-09 -4.0671839e-09 -7.2773955e-09 -2.582554e-09 -330.01186 0 Loop time of 0.58635 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010648857 -330.011855832 -330.011855832 Force two-norm initial, final = 0.562978 1.64909e-11 Force max component initial, final = 0.534766 9.02663e-12 Final line search alpha, max atom move = 1 9.02663e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49328 | 0.49328 | 0.49328 | 0.0 | 84.13 Neigh | 0.019205 | 0.019205 | 0.019205 | 0.0 | 3.28 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.13 Other | | 0.05511 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 555296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555296 -329.98837 -329.98837 111.06667 -2.4753809 46.819437 288.85595 -329.98837 0 555300 -329.98851 -329.98851 -74.666 -167.76485 -213.475 157.24186 -329.98851 0 555400 -329.98891 -329.98891 3.9280219 4.6441134 2.8695203 4.270432 -329.98891 0 555500 -329.98891 -329.98891 0.17470081 0.076061266 -0.0034648401 0.451506 -329.98891 0 555600 -329.98891 -329.98891 0.27993211 0.14365746 0.12035379 0.57578508 -329.98891 0 555700 -329.98891 -329.98891 -0.0018528227 0.003955474 -0.0020239179 -0.0074900242 -329.98891 0 555800 -329.98891 -329.98891 0.037647719 0.074481639 0.036217231 0.0022442868 -329.98891 0 555900 -329.98891 -329.98891 -0.00013124099 0.00055409 -9.5225187e-05 -0.00085258777 -329.98891 0 556000 -329.98891 -329.98891 -1.7887914e-07 -6.5145033e-05 6.6389041e-06 5.7969491e-05 -329.98891 0 556100 -329.98891 -329.98891 -1.9826814e-07 -1.0301784e-07 -2.2693181e-07 -2.6485479e-07 -329.98891 0 556113 -329.98891 -329.98891 -6.059018e-09 -6.7497031e-09 -1.1065173e-08 -3.6217787e-10 -329.98891 0 Loop time of 0.601591 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.988373678 -329.988911366 -329.988911366 Force two-norm initial, final = 0.37566 2.58622e-11 Force max component initial, final = 0.358289 1.37263e-11 Final line search alpha, max atom move = 1 1.37263e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50729 | 0.50729 | 0.50729 | 0.0 | 84.32 Neigh | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.96 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 3.08 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.12 Other | | 0.0571 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 556113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556113 -329.97742 -329.97742 55.435684 6.7481231 20.914707 138.64422 -329.97742 0 556200 -329.97754 -329.97754 -0.57752441 3.9020314 -1.7960075 -3.8385971 -329.97754 0 556300 -329.97754 -329.97754 0.81205018 1.2221264 1.1323488 0.081675387 -329.97754 0 556400 -329.97754 -329.97754 0.15951284 0.44522221 0.039611275 -0.0062949647 -329.97754 0 556500 -329.97754 -329.97754 -0.00050518032 0.0022696721 0.00045257773 -0.0042377908 -329.97754 0 556600 -329.97754 -329.97754 -0.00024614177 -0.00068196976 -0.0011804352 0.0011239797 -329.97754 0 556700 -329.97754 -329.97754 -4.8569942e-05 -5.9789784e-05 -3.4987079e-05 -5.0932963e-05 -329.97754 0 556800 -329.97754 -329.97754 -4.0505028e-07 6.1884653e-07 -1.0048859e-06 -8.291115e-07 -329.97754 0 556819 -329.97754 -329.97754 7.8430565e-09 2.2857571e-09 1.1634547e-08 9.6088653e-09 -329.97754 0 Loop time of 0.517516 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 = -329.977419328 -329.977544653 -329.977544653 Force two-norm initial, final = 0.179985 4.49295e-11 Force max component initial, final = 0.171987 1.44333e-11 Final line search alpha, max atom move = 1 1.44333e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43495 | 0.43495 | 0.43495 | 0.0 | 84.05 Neigh | 0.017608 | 0.017608 | 0.017608 | 0.0 | 3.40 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 3.07 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.04833 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556819 -329.97816 -329.97816 -8.1529395 -3.0869498 -4.2936564 -17.078212 -329.97816 0 556900 -329.97818 -329.97818 -0.1238468 0.035833309 -0.57190748 0.16453376 -329.97818 0 557000 -329.97818 -329.97818 -0.070091432 -0.063736052 -0.057718823 -0.088819422 -329.97818 0 557100 -329.97818 -329.97818 0.007079279 0.00048870787 0.0094091268 0.011340002 -329.97818 0 557200 -329.97818 -329.97818 0.0016907691 0.00379432 0.0026981346 -0.0014201472 -329.97818 0 557300 -329.97818 -329.97818 -2.1563135e-07 -2.2076602e-07 -2.228857e-07 -2.0324233e-07 -329.97818 0 557397 -329.97818 -329.97818 -7.1996814e-09 -5.1453291e-09 -3.4670756e-09 -1.2986639e-08 -329.97818 0 Loop time of 0.400594 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978161191 -329.978179502 -329.978179502 Force two-norm initial, final = 0.0290076 1.8003e-11 Force max component initial, final = 0.0211864 1.61105e-11 Final line search alpha, max atom move = 1 1.61105e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34575 | 0.34575 | 0.34575 | 0.0 | 86.31 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 1.11 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 2.97 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.12 Other | | 0.03794 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 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 : 557397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557397 -329.99043 -329.99043 -68.652632 -7.4979837 -29.358517 -169.10139 -329.99043 0 557400 -329.99046 -329.99046 95.364052 28.147248 65.197069 192.74784 -329.99046 0 557500 -329.99066 -329.99066 -0.12730301 0.032642029 -0.29736627 -0.11718481 -329.99066 0 557600 -329.99066 -329.99066 -0.21042988 0.27751459 0.032964091 -0.94176831 -329.99066 0 557700 -329.99066 -329.99066 0.23760749 0.36448758 0.20030365 0.14803122 -329.99066 0 557800 -329.99066 -329.99066 0.15043122 0.14492202 0.12269829 0.18367334 -329.99066 0 557900 -329.99066 -329.99066 2.0849152e-05 0.00015840784 6.2705869e-05 -0.00015856625 -329.99066 0 558000 -329.99066 -329.99066 4.3064442e-07 8.6342378e-08 1.2233755e-06 -1.7784564e-08 -329.99066 0 558100 -329.99066 -329.99066 3.1539874e-08 8.4475484e-08 4.8616328e-08 -3.8472189e-08 -329.99066 0 558200 -329.99066 -329.99066 -9.8868789e-09 7.8696228e-09 -2.7306162e-08 -1.0224097e-08 -329.99066 0 558300 -329.99066 -329.99066 -3.624326e-08 -3.7985866e-08 -6.4580891e-08 -6.1630244e-09 -329.99066 0 558400 -329.99066 -329.99066 -9.8465589e-09 -3.6082185e-09 -2.1058476e-08 -4.8729823e-09 -329.99066 0 558416 -329.99066 -329.99066 -1.3663941e-08 -1.1412608e-08 -2.2552066e-08 -7.027149e-09 -329.99066 0 Loop time of 0.774539 on 1 procs for 1019 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.990425413 -329.990660623 -329.990660623 Force two-norm initial, final = 0.222745 3.90431e-11 Force max component initial, final = 0.209777 2.79749e-11 Final line search alpha, max atom move = 1 2.79749e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66502 | 0.66502 | 0.66502 | 0.0 | 85.86 Neigh | 0.0075331 | 0.0075331 | 0.0075331 | 0.0 | 0.97 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 3.01 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.13 Other | | 0.07746 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 558416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558416 -330.01362 -330.01362 -120.0766 6.7444145 -54.729919 -312.24429 -330.01362 0 558500 -330.01435 -330.01435 11.115837 10.544156 -0.66651877 23.469873 -330.01435 0 558600 -330.01435 -330.01435 0.63246623 0.40930623 1.3585765 0.12951598 -330.01435 0 558700 -330.01435 -330.01435 0.11659219 -0.10697292 0.15747586 0.29927361 -330.01435 0 558800 -330.01435 -330.01435 0.10399815 0.19026138 -0.065519266 0.18725233 -330.01435 0 558900 -330.01435 -330.01435 0.0013256139 0.0019851422 0.0017230705 0.00026862912 -330.01435 0 559000 -330.01435 -330.01435 0.0008139153 0.00080596956 0.00076407308 0.00087170326 -330.01435 0 559100 -330.01435 -330.01435 1.4976303e-05 4.6845412e-05 5.1550177e-06 -7.071522e-06 -330.01435 0 559200 -330.01435 -330.01435 -1.7822199e-07 -6.1856552e-08 -2.857043e-07 -1.8710511e-07 -330.01435 0 559286 -330.01435 -330.01435 -1.1666307e-07 -1.4647529e-07 -1.2553942e-07 -7.7974487e-08 -330.01435 0 Loop time of 0.688172 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 = -330.013617753 -330.014354238 -330.014354238 Force two-norm initial, final = 0.409003 2.59102e-10 Force max component initial, final = 0.387328 1.81674e-10 Final line search alpha, max atom move = 1 1.81674e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57647 | 0.57647 | 0.57647 | 0.0 | 83.77 Neigh | 0.021471 | 0.021471 | 0.021471 | 0.0 | 3.12 Comm | 0.021472 | 0.021472 | 0.021472 | 0.0 | 3.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.13 Other | | 0.06773 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 559286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559286 -330.04699 -330.04699 -167.65237 25.364799 -79.971684 -448.35021 -330.04699 0 559300 -330.04833 -330.04833 15.162995 17.156987 17.044853 11.287147 -330.04833 0 559400 -330.04848 -330.04848 0.80606841 0.50692388 -2.2232598 4.1345411 -330.04848 0 559500 -330.04848 -330.04848 0.04837686 0.30210456 -0.33789078 0.1809168 -330.04848 0 559600 -330.04848 -330.04848 0.012968896 0.015289823 -0.071963287 0.095580153 -330.04848 0 559700 -330.04848 -330.04848 -0.012601114 -0.058304786 -0.055233946 0.075735389 -330.04848 0 559800 -330.04848 -330.04848 0.0093937048 0.0058328056 0.011822655 0.010525654 -330.04848 0 559900 -330.04848 -330.04848 -0.00083235926 -0.00035338484 -3.9303683e-05 -0.0021043892 -330.04848 0 560000 -330.04848 -330.04848 9.4309808e-05 6.9413175e-05 6.0512133e-05 0.00015300412 -330.04848 0 560100 -330.04848 -330.04848 -1.1222727e-08 -5.9148897e-07 8.097074e-07 -2.5188662e-07 -330.04848 0 560137 -330.04848 -330.04848 4.4213064e-08 4.7275985e-08 4.9295844e-08 3.6067362e-08 -330.04848 0 Loop time of 0.68665 on 1 procs for 851 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.04699308 -330.048480093 -330.048480093 Force two-norm initial, final = 0.587031 9.9864e-11 Force max component initial, final = 0.556105 6.11352e-11 Final line search alpha, max atom move = 1 6.11352e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57331 | 0.57331 | 0.57331 | 0.0 | 83.49 Neigh | 0.022577 | 0.022577 | 0.022577 | 0.0 | 3.29 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 3.15 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.12 Other | | 0.0681 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 560137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560137 -330.08974 -330.08974 -210.8323 43.685751 -102.20384 -573.97882 -330.08974 0 560200 -330.09212 -330.09212 -3.8069181 8.3970234 -18.027575 -1.790203 -330.09212 0 560300 -330.09216 -330.09216 -0.29262485 -0.69675972 -0.52449727 0.34338243 -330.09216 0 560400 -330.09216 -330.09216 -0.024892095 -0.06057521 -0.11232328 0.098222208 -330.09216 0 560500 -330.09216 -330.09216 0.00070932254 0.0002849934 -0.0060835694 0.0079265436 -330.09216 0 560600 -330.09216 -330.09216 2.841476e-06 0.00024754976 -0.0003411859 0.00010216056 -330.09216 0 560700 -330.09216 -330.09216 7.7673191e-09 2.1959976e-08 -3.1744226e-09 4.5164044e-09 -330.09216 0 560800 -330.09216 -330.09216 5.5959023e-09 6.9690199e-09 5.466812e-09 4.3518749e-09 -330.09216 0 560801 -330.09216 -330.09216 -2.6925757e-09 3.6773486e-09 -6.4273487e-09 -5.3277269e-09 -330.09216 0 Loop time of 0.551638 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 = -330.089735987 -330.092163038 -330.092163038 Force two-norm initial, final = 0.751277 1.32252e-11 Force max component initial, final = 0.711823 7.96963e-12 Final line search alpha, max atom move = 1 7.96963e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44579 | 0.44579 | 0.44579 | 0.0 | 80.81 Neigh | 0.034739 | 0.034739 | 0.034739 | 0.0 | 6.30 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 3.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05241 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 560801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560801 -330.14038 -330.14038 -242.79146 67.837452 -118.74444 -677.46738 -330.14038 0 560900 -330.14376 -330.14376 7.9459928 -7.1715643 10.316641 20.692902 -330.14376 0 561000 -330.14379 -330.14379 0.00057464624 -0.61114378 -0.83021018 1.4430779 -330.14379 0 561100 -330.14379 -330.14379 -0.25759122 -0.0093005657 -0.30410056 -0.45937253 -330.14379 0 561200 -330.14379 -330.14379 -0.088706948 0.03615985 -0.14368025 -0.15860045 -330.14379 0 561300 -330.14379 -330.14379 -0.14798235 -0.31860201 -0.0014861033 -0.12385893 -330.14379 0 561400 -330.14379 -330.14379 -0.0094443942 0.010293766 -0.034397454 -0.0042294939 -330.14379 0 561500 -330.14379 -330.14379 0.0072709423 0.017243393 0.0052008508 -0.00063141721 -330.14379 0 561598 -330.14379 -330.14379 -5.7130995e-06 -7.8175094e-06 -7.4895491e-06 -1.8322398e-06 -330.14379 0 Loop time of 0.586597 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140381876 -330.143791468 -330.143791468 Force two-norm initial, final = 0.887208 1.68497e-08 Force max component initial, final = 0.840012 9.68959e-09 Final line search alpha, max atom move = 1 9.68959e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48056 | 0.48056 | 0.48056 | 0.0 | 81.92 Neigh | 0.032662 | 0.032662 | 0.032662 | 0.0 | 5.57 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 3.18 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.13 Other | | 0.05385 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 561598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561598 -330.19624 -330.19624 -261.71825 90.588909 -130.39514 -745.34851 -330.19624 0 561600 -330.1966 -330.1966 -58.933068 -93.307246 -102.3354 18.843439 -330.1966 0 561700 -330.20045 -330.20045 -10.719178 -21.007676 -4.099634 -7.0502237 -330.20045 0 561800 -330.20046 -330.20046 -0.57111324 0.89995669 -1.4203796 -1.1929168 -330.20046 0 561900 -330.20046 -330.20046 -1.0650517 -1.6288902 -0.079300408 -1.4869645 -330.20046 0 562000 -330.20046 -330.20046 -0.18253995 -0.25659674 -0.13175526 -0.15926785 -330.20046 0 562100 -330.20046 -330.20046 0.00018861711 -3.5628074e-05 0.00012098875 0.00048049064 -330.20046 0 562102 -330.20046 -330.20046 -0.0091281902 -0.0057554875 -0.010494683 -0.0111344 -330.20046 0 Loop time of 0.406122 on 1 procs for 504 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 = -330.196236989 -330.200464573 -330.200464573 Force two-norm initial, final = 0.977873 2.02964e-05 Force max component initial, final = 0.923989 1.38054e-05 Final line search alpha, max atom move = 1 1.38054e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32632 | 0.32632 | 0.32632 | 0.0 | 80.35 Neigh | 0.027847 | 0.027847 | 0.027847 | 0.0 | 6.86 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 3.31 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.11 Other | | 0.03791 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 562102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562102 -330.25319 -330.25319 -266.37274 101.61673 -137.78885 -762.94611 -330.25319 0 562200 -330.25776 -330.25776 9.4321367 -2.3471923 30.28749 0.35611243 -330.25776 0 562300 -330.25781 -330.25781 -1.1956053 -1.1879441 0.54308763 -2.9419596 -330.25781 0 562400 -330.25781 -330.25781 -0.059691282 0.53086177 -0.87679816 0.16686254 -330.25781 0 562500 -330.25781 -330.25781 0.03894494 -0.091757525 -0.12878482 0.33737716 -330.25781 0 562600 -330.25781 -330.25781 -0.00039084846 -0.0013118663 -0.0048397452 0.0049790662 -330.25781 0 562700 -330.25781 -330.25781 -1.7807337e-06 0.00021731663 -1.2189497e-05 -0.00021046933 -330.25781 0 562719 -330.25781 -330.25781 0.00045913818 0.0001552596 0.00044602414 0.00077613079 -330.25781 0 Loop time of 0.483125 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 = -330.25318595 -330.25781273 -330.25781273 Force two-norm initial, final = 1.0037 1.13012e-06 Force max component initial, final = 0.945597 9.6213e-07 Final line search alpha, max atom move = 1 9.6213e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38809 | 0.38809 | 0.38809 | 0.0 | 80.33 Neigh | 0.033966 | 0.033966 | 0.033966 | 0.0 | 7.03 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.26 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.13 Other | | 0.04461 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 562719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562719 -330.30552 -330.30552 -251.10174 100.22325 -138.11161 -715.41686 -330.30552 0 562800 -330.30979 -330.30979 -2.1688823 -2.2789895 5.0881052 -9.3157626 -330.30979 0 562900 -330.30986 -330.30986 0.16308248 0.47702643 -0.42463738 0.43685837 -330.30986 0 563000 -330.30986 -330.30986 0.16302226 0.051719424 0.12108325 0.3162641 -330.30986 0 563100 -330.30986 -330.30986 0.14433241 0.086685368 0.21796668 0.12834517 -330.30986 0 563200 -330.30986 -330.30986 -0.04664968 -0.09447238 0.041134506 -0.086611164 -330.30986 0 563300 -330.30986 -330.30986 -0.01356027 0.060118479 -0.10049981 -0.00029947933 -330.30986 0 563400 -330.30986 -330.30986 0.13815084 0.073031819 0.14253642 0.19888427 -330.30986 0 563500 -330.30986 -330.30986 -0.012336371 -0.042223339 0.0065435722 -0.0013293457 -330.30986 0 563600 -330.30986 -330.30986 7.7575729e-06 -3.8597137e-05 9.770172e-06 5.2099683e-05 -330.30986 0 563700 -330.30986 -330.30986 -5.4249571e-06 -2.7872358e-06 -4.8338034e-06 -8.6538319e-06 -330.30986 0 563755 -330.30986 -330.30986 4.0651242e-07 -4.3559432e-07 9.4484198e-07 7.1028961e-07 -330.30986 0 Loop time of 0.798197 on 1 procs for 1036 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.305515994 -330.309860333 -330.309860333 Force two-norm initial, final = 0.944946 1.73951e-09 Force max component initial, final = 0.886494 1.17064e-09 Final line search alpha, max atom move = 1 1.17064e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66637 | 0.66637 | 0.66637 | 0.0 | 83.49 Neigh | 0.028776 | 0.028776 | 0.028776 | 0.0 | 3.61 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 3.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.13 Other | | 0.07682 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 563755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563755 -330.34598 -330.34598 -207.04145 90.901914 -126.36682 -585.65945 -330.34598 0 563800 -330.34906 -330.34906 -89.056079 -37.304637 -115.46433 -114.39927 -330.34906 0 563900 -330.34919 -330.34919 -0.1133571 -0.90074176 1.7574743 -1.1968038 -330.34919 0 564000 -330.34919 -330.34919 -0.060949002 -0.059146773 -0.20237616 0.078675928 -330.34919 0 564100 -330.34919 -330.34919 -0.01532612 -0.081900849 0.005277717 0.030644773 -330.34919 0 564181 -330.34919 -330.34919 -0.091988815 -0.07288591 -0.047279769 -0.15580077 -330.34919 0 Loop time of 0.353336 on 1 procs for 426 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 = -330.345984579 -330.349190353 -330.349190353 Force two-norm initial, final = 0.779404 0.000229333 Force max component initial, final = 0.725557 0.000193053 Final line search alpha, max atom move = 1 0.000193053 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27909 | 0.27909 | 0.27909 | 0.0 | 78.99 Neigh | 0.029638 | 0.029638 | 0.029638 | 0.0 | 8.39 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 3.30 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.11 Other | | 0.03249 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 564181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564181 -330.36675 -330.36675 -118.8269 83.431927 -96.604419 -343.30822 -330.36675 0 564200 -330.3679 -330.3679 -8.2985261 -79.64462 24.875412 29.873629 -330.3679 0 564300 -330.36808 -330.36808 -1.0607698 -0.13244635 -2.5392233 -0.5106397 -330.36808 0 564400 -330.36809 -330.36809 0.21621167 0.91253854 -0.92003008 0.65612655 -330.36809 0 564500 -330.36809 -330.36809 -0.032531777 0.006338838 -0.027271656 -0.076662511 -330.36809 0 564600 -330.36809 -330.36809 -0.00087251323 0.00092814608 -0.0025098672 -0.0010358186 -330.36809 0 564639 -330.36809 -330.36809 0.0021456701 0.0018754619 0.0020149208 0.0025466277 -330.36809 0 Loop time of 0.34933 on 1 procs for 458 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 = -330.366754548 -330.368089357 -330.368089357 Force two-norm initial, final = 0.471862 4.84654e-06 Force max component initial, final = 0.42524 3.15478e-06 Final line search alpha, max atom move = 1 3.15478e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28252 | 0.28252 | 0.28252 | 0.0 | 80.87 Neigh | 0.02253 | 0.02253 | 0.02253 | 0.0 | 6.45 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 3.25 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.03243 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564639 -330.36141 -330.36141 47.167854 105.75836 -45.797375 81.542576 -330.36141 0 564700 -330.36171 -330.36171 3.1273938 1.0862684 6.3580854 1.9378277 -330.36171 0 564800 -330.36172 -330.36172 -1.6750166 -1.1704434 -2.3043287 -1.5502776 -330.36172 0 564900 -330.36173 -330.36173 -0.2375227 -0.26026895 0.06845308 -0.52075222 -330.36173 0 565000 -330.36173 -330.36173 0.64032839 -1.9445771 0.71853862 3.1470236 -330.36173 0 565100 -330.36173 -330.36173 -0.055164616 -0.23474434 0.017231225 0.052019272 -330.36173 0 565200 -330.36173 -330.36173 -0.037029536 -0.078277299 0.022156359 -0.054967667 -330.36173 0 565300 -330.36173 -330.36173 -0.041534321 -0.058146357 -0.022441593 -0.044015011 -330.36173 0 565400 -330.36173 -330.36173 -0.011525314 -0.0092462257 -0.010195798 -0.015133919 -330.36173 0 565500 -330.36173 -330.36173 0.00032491405 0.00040010768 0.00029906072 0.00027557375 -330.36173 0 565542 -330.36173 -330.36173 -2.2406164e-07 2.7520348e-06 1.6077397e-06 -5.0319595e-06 -330.36173 0 Loop time of 0.67858 on 1 procs for 903 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36141448 -330.361726604 -330.361726604 Force two-norm initial, final = 0.186438 1.37295e-08 Force max component initial, final = 0.130983 6.23218e-09 Final line search alpha, max atom move = 1 6.23218e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57442 | 0.57442 | 0.57442 | 0.0 | 84.65 Neigh | 0.01565 | 0.01565 | 0.01565 | 0.0 | 2.31 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 3.09 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.13 Other | | 0.06651 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 565542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565542 -330.32661 -330.32661 265.63446 146.67247 7.844291 642.38664 -330.32661 0 565600 -330.32979 -330.32979 -1.00405 -1.3666955 -2.8204283 1.1749739 -330.32979 0 565700 -330.32984 -330.32984 -2.2638872 -2.9559548 -3.3975715 -0.4381355 -330.32984 0 565800 -330.32984 -330.32984 -1.1845767 -2.782481 -0.1255723 -0.64567678 -330.32984 0 565900 -330.32984 -330.32984 2.9168801 -3.2166215 5.9869111 5.9803508 -330.32984 0 566000 -330.32984 -330.32984 -0.1782796 -0.37967238 -0.17910781 0.02394138 -330.32984 0 566100 -330.32984 -330.32984 -0.048377651 -0.10796032 -0.0024033011 -0.034769329 -330.32984 0 566146 -330.32984 -330.32984 -0.014728292 -0.028075805 -0.023818516 0.0077094468 -330.32984 0 Loop time of 0.466053 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 = -330.326607018 -330.329841796 -330.329841796 Force two-norm initial, final = 0.847924 4.67431e-05 Force max component initial, final = 0.795635 3.47824e-05 Final line search alpha, max atom move = 1 3.47824e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37745 | 0.37745 | 0.37745 | 0.0 | 80.99 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 6.28 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 3.26 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.04344 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 566146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566146 -330.26995 -330.26995 365.31153 103.89922 36.481158 955.5542 -330.26995 0 566200 -330.2763 -330.2763 13.835493 -11.566206 21.411751 31.660933 -330.2763 0 566300 -330.27643 -330.27643 2.0159147 8.1836906 2.017339 -4.1532855 -330.27643 0 566400 -330.27643 -330.27643 -0.79298055 -1.6445036 0.13077359 -0.86521163 -330.27643 0 566500 -330.27643 -330.27643 -0.43616853 -0.43776502 -0.53469638 -0.33604421 -330.27643 0 566600 -330.27643 -330.27643 0.00086644234 -0.010226244 0.0088226249 0.0040029459 -330.27643 0 566700 -330.27643 -330.27643 0.00019276882 0.00019566128 0.0002944125 8.8232689e-05 -330.27643 0 566778 -330.27643 -330.27643 0.00012339263 5.0076804e-05 0.00011006874 0.00021003235 -330.27643 0 Loop time of 0.485448 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26994535 -330.276433843 -330.276433843 Force two-norm initial, final = 1.23869 3.25262e-07 Force max component initial, final = 1.18375 2.6014e-07 Final line search alpha, max atom move = 1 2.6014e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39211 | 0.39211 | 0.39211 | 0.0 | 80.77 Neigh | 0.031479 | 0.031479 | 0.031479 | 0.0 | 6.48 Comm | 0.015897 | 0.015897 | 0.015897 | 0.0 | 3.27 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.13 Other | | 0.04524 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 566778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566778 -330.20027 -330.20027 394.17089 32.657516 48.821972 1101.0332 -330.20027 0 566800 -330.20801 -330.20801 100.82781 76.999068 298.97705 -73.492679 -330.20801 0 566900 -330.20849 -330.20849 -14.505967 -38.705988 1.5506717 -6.3625852 -330.20849 0 567000 -330.2085 -330.2085 -0.82870731 -0.37506448 -0.96325061 -1.1478068 -330.2085 0 567100 -330.2085 -330.2085 -0.81615096 -0.92822302 -1.0862359 -0.43399397 -330.2085 0 567200 -330.2085 -330.2085 -0.7929528 -0.31799896 -0.64196096 -1.4188985 -330.2085 0 567300 -330.2085 -330.2085 -0.020202261 -0.079643403 0.0068412501 0.01219537 -330.2085 0 567400 -330.2085 -330.2085 -0.12925647 -0.074139356 -0.21978776 -0.093842278 -330.2085 0 567500 -330.2085 -330.2085 -0.15405805 -0.14622064 -0.14593121 -0.1700223 -330.2085 0 567600 -330.2085 -330.2085 0.0018160671 0.0017884071 0.0019901784 0.0016696157 -330.2085 0 567634 -330.2085 -330.2085 2.7974168e-05 0.00098245809 -0.001290541 0.00039200537 -330.2085 0 Loop time of 1.08801 on 1 procs for 856 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.200273702 -330.208501126 -330.208501126 Force two-norm initial, final = 1.42039 2.07555e-06 Force max component initial, final = 1.36433 1.59959e-06 Final line search alpha, max atom move = 1 1.59959e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93428 | 0.93428 | 0.93428 | 0.0 | 85.87 Neigh | 0.027394 | 0.027394 | 0.027394 | 0.0 | 2.52 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 1.93 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.01305 | 0.01305 | 0.01305 | 0.0 | 1.20 Other | | 0.09213 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 567634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567634 -330.12445 -330.12445 391.93789 -27.724048 53.405586 1150.1321 -330.12445 0 567700 -330.13299 -330.13299 -13.421164 -40.433682 -7.439932 7.6101203 -330.13299 0 567800 -330.13312 -330.13312 0.30146208 3.5085346 -0.95482859 -1.6493198 -330.13312 0 567900 -330.13312 -330.13312 -0.17503378 0.20355651 -0.013571147 -0.7150867 -330.13312 0 568000 -330.13312 -330.13312 -0.00032593702 -0.0017804459 -0.00026740901 0.0010700438 -330.13312 0 568100 -330.13312 -330.13312 -6.1590771e-05 -9.1693354e-05 0.00043712268 -0.00053020164 -330.13312 0 568200 -330.13312 -330.13312 -7.380378e-07 8.4763986e-06 -1.3366483e-05 2.6759714e-06 -330.13312 0 568300 -330.13312 -330.13312 -1.012894e-07 -5.3646815e-08 -3.059001e-07 5.5678698e-08 -330.13312 0 568400 -330.13312 -330.13312 -2.7435115e-07 -4.193986e-07 -4.4466489e-07 4.101003e-08 -330.13312 0 568459 -330.13312 -330.13312 3.837582e-08 6.5264281e-08 5.6374386e-09 4.4225741e-08 -330.13312 0 Loop time of 0.957984 on 1 procs for 825 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.124451534 -330.133121552 -330.133121552 Force two-norm initial, final = 1.48307 9.93235e-11 Force max component initial, final = 1.42556 8.09375e-11 Final line search alpha, max atom move = 1 8.09375e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75657 | 0.75657 | 0.75657 | 0.0 | 78.98 Neigh | 0.038616 | 0.038616 | 0.038616 | 0.0 | 4.03 Comm | 0.036824 | 0.036824 | 0.036824 | 0.0 | 3.84 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.08 Other | | 0.125 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 568459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568459 -330.04823 -330.04823 377.87909 -60.837107 56.353497 1138.1209 -330.04823 0 568500 -330.05619 -330.05619 4.3014205 0.1937383 10.931131 1.7793926 -330.05619 0 568600 -330.05645 -330.05645 2.2137891 -0.91718873 1.6959567 5.8625992 -330.05645 0 568700 -330.05645 -330.05645 -0.16243897 -0.31320861 -0.10133008 -0.072778224 -330.05645 0 568800 -330.05645 -330.05645 0.034174695 0.0055589401 0.033911652 0.063053494 -330.05645 0 568900 -330.05645 -330.05645 0.034855307 0.029313166 0.035981696 0.039271058 -330.05645 0 568987 -330.05645 -330.05645 -5.8087417e-05 -4.0214046e-05 -7.4607399e-05 -5.9440805e-05 -330.05645 0 Loop time of 0.826703 on 1 procs for 528 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048228459 -330.056450853 -330.056450853 Force two-norm initial, final = 1.46822 1.3795e-07 Force max component initial, final = 1.41107 9.25231e-08 Final line search alpha, max atom move = 1 9.25231e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 80.75 Neigh | 0.072514 | 0.072514 | 0.072514 | 0.0 | 8.77 Comm | 0.015325 | 0.015325 | 0.015325 | 0.0 | 1.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.07 Other | | 0.07066 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568987 -330.02292 -330.02292 151.47548 49.896793 -33.628045 438.1577 -330.02292 0 569000 -330.02401 -330.02401 6.8690712 1.1003999 -6.8613722 26.368186 -330.02401 0 569100 -330.02415 -330.02415 0.44366506 -0.60937484 1.4493181 0.49105189 -330.02415 0 569200 -330.02416 -330.02416 -0.038159262 -0.2483956 -0.28446879 0.4183866 -330.02416 0 569300 -330.02416 -330.02416 -0.08696706 -0.16224839 -0.058208323 -0.040444465 -330.02416 0 569400 -330.02416 -330.02416 0.049213776 0.010163157 0.041189659 0.096288513 -330.02416 0 569500 -330.02416 -330.02416 3.6523176e-06 1.2772925e-05 2.1245462e-05 -2.3061434e-05 -330.02416 0 569563 -330.02416 -330.02416 -2.509436e-06 4.7891587e-06 -1.6870141e-05 4.5526739e-06 -330.02416 0 Loop time of 0.58862 on 1 procs for 576 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.022922184 -330.024156868 -330.024156868 Force two-norm initial, final = 0.567969 2.27571e-08 Force max component initial, final = 0.543391 2.09258e-08 Final line search alpha, max atom move = 1 2.09258e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5018 | 0.5018 | 0.5018 | 0.0 | 85.25 Neigh | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.95 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 2.63 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.11 Other | | 0.0473 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569563 -329.94219 -329.94219 372.70485 -53.270317 55.211771 1116.1731 -329.94219 0 569600 -329.94948 -329.94948 -14.94694 -21.732561 -17.24173 -5.8665298 -329.94948 0 569700 -329.94975 -329.94975 1.6447709 0.93487477 3.0059676 0.99347041 -329.94975 0 569800 -329.94975 -329.94975 -1.8436558 -3.4433565 -1.6224545 -0.46515646 -329.94975 0 569900 -329.94975 -329.94975 -0.19910126 -0.28297598 -0.28743171 -0.026896085 -329.94975 0 570000 -329.94975 -329.94975 0.24829089 0.13281973 0.41485752 0.19719542 -329.94975 0 570100 -329.94975 -329.94975 -0.0017092096 -0.0034975386 -0.0015572923 -7.279791e-05 -329.94975 0 570200 -329.94975 -329.94975 4.5680114e-06 3.3377099e-06 5.5056506e-06 4.8606738e-06 -329.94975 0 570243 -329.94975 -329.94975 -5.7129628e-08 8.7598359e-09 -1.0148826e-08 -1.6999989e-07 -329.94975 0 Loop time of 0.687655 on 1 procs for 680 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 = -329.942185202 -329.949753353 -329.949753353 Force two-norm initial, final = 1.43756 3.892e-10 Force max component initial, final = 1.38441 2.10818e-10 Final line search alpha, max atom move = 1 2.10818e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53327 | 0.53327 | 0.53327 | 0.0 | 77.55 Neigh | 0.053085 | 0.053085 | 0.053085 | 0.0 | 7.72 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 2.69 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.08197 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 570243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570243 -329.87769 -329.87769 336.8826 -50.593466 53.720951 1007.5203 -329.87769 0 570300 -329.88356 -329.88356 5.5275576 -11.652176 -5.4593989 33.694248 -329.88356 0 570400 -329.88371 -329.88371 3.9079642 2.0830376 3.6726921 5.9681629 -329.88371 0 570500 -329.88371 -329.88371 0.60212543 1.2260402 0.78582809 -0.20549203 -329.88371 0 570600 -329.88371 -329.88371 0.80503372 1.8096244 0.27425399 0.33122278 -329.88371 0 570700 -329.88371 -329.88371 0.31974042 0.33763759 0.32372882 0.29785486 -329.88371 0 570800 -329.88371 -329.88371 -0.0015466773 -0.0015113639 -0.0019838656 -0.0011448025 -329.88371 0 570813 -329.88371 -329.88371 0.00039772133 0.00044384923 0.00035186963 0.00039744514 -329.88371 0 Loop time of 0.678698 on 1 procs for 570 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.877686491 -329.883714059 -329.883714059 Force two-norm initial, final = 1.29697 1.01913e-06 Force max component initial, final = 1.25002 5.5092e-07 Final line search alpha, max atom move = 1 5.5092e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52501 | 0.52501 | 0.52501 | 0.0 | 77.36 Neigh | 0.073756 | 0.073756 | 0.073756 | 0.0 | 10.87 Comm | 0.016116 | 0.016116 | 0.016116 | 0.0 | 2.37 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.06311 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570813 -329.8231 -329.8231 286.3763 -54.634633 46.237387 867.52613 -329.8231 0 570900 -329.82747 -329.82747 -6.8515875 -22.328668 1.8463788 -0.072473746 -329.82747 0 571000 -329.82749 -329.82749 -2.3959111 -4.9909506 -4.8084709 2.6116882 -329.82749 0 571100 -329.82749 -329.82749 -0.51211249 -1.0770419 -1.1378251 0.67852952 -329.82749 0 571200 -329.82749 -329.82749 0.0046895901 0.034439654 -0.026702618 0.0063317339 -329.82749 0 571300 -329.82749 -329.82749 -0.00015780027 -0.00094494236 0.00083053219 -0.00035899064 -329.82749 0 571400 -329.82749 -329.82749 -1.0121639e-05 2.2489884e-05 2.537007e-05 -7.8224872e-05 -329.82749 0 571494 -329.82749 -329.82749 -1.2786918e-06 -7.1255687e-06 1.7045726e-05 -1.3756233e-05 -329.82749 0 Loop time of 0.947918 on 1 procs for 681 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 = -329.823096841 -329.827490137 -329.827490137 Force two-norm initial, final = 1.1168 2.89042e-08 Force max component initial, final = 1.07663 2.1159e-08 Final line search alpha, max atom move = 1 2.1159e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78164 | 0.78164 | 0.78164 | 0.0 | 82.46 Neigh | 0.030639 | 0.030639 | 0.030639 | 0.0 | 3.23 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.104 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 571494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571494 -329.7784 -329.7784 229.13086 -57.93739 35.973921 709.35606 -329.7784 0 571500 -329.78034 -329.78034 106.37649 140.16406 7.0616677 171.90373 -329.78034 0 571600 -329.7813 -329.7813 -1.3580751 -11.674775 -0.6179551 8.2185045 -329.7813 0 571700 -329.78131 -329.78131 0.044676218 0.95947367 -0.14647961 -0.67896541 -329.78131 0 571800 -329.78131 -329.78131 0.2158782 0.501903 0.29505065 -0.14931905 -329.78131 0 571900 -329.78131 -329.78131 -0.015844923 -0.030746314 0.0039174368 -0.02070589 -329.78131 0 572000 -329.78131 -329.78131 2.6145592e-05 0.0011634435 -0.00070819902 -0.00037680769 -329.78131 0 572100 -329.78131 -329.78131 8.4275261e-07 -1.1947855e-05 -6.5994063e-06 2.1075519e-05 -329.78131 0 572200 -329.78131 -329.78131 -8.0968028e-06 -8.0360224e-06 -7.9920699e-06 -8.2623162e-06 -329.78131 0 572300 -329.78131 -329.78131 -7.2105812e-08 -2.6029289e-07 -2.7438863e-07 3.1836409e-07 -329.78131 0 572334 -329.78131 -329.78131 1.0310775e-08 2.0044039e-08 -1.0102386e-08 2.0990672e-08 -329.78131 0 Loop time of 1.00863 on 1 procs for 840 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 = -329.778403974 -329.781312012 -329.781312012 Force two-norm initial, final = 0.913832 3.84624e-11 Force max component initial, final = 0.880547 2.60539e-11 Final line search alpha, max atom move = 1 2.60539e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8331 | 0.8331 | 0.8331 | 0.0 | 82.60 Neigh | 0.058719 | 0.058719 | 0.058719 | 0.0 | 5.82 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 3.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.08 Other | | 0.0791 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14683 ave 14683 max 14683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14683 Ave neighs/atom = 126.578 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 : 572334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572334 -329.74343 -329.74343 176.11132 -44.25751 26.533057 546.05842 -329.74343 0 572400 -329.7451 -329.7451 -2.9254666 -4.5841925 -4.179266 -0.012941101 -329.7451 0 572500 -329.74515 -329.74515 0.94328318 -0.091667303 1.0817058 1.839811 -329.74515 0 572600 -329.74515 -329.74515 0.42641078 -0.27614399 1.0265559 0.52882039 -329.74515 0 572700 -329.74515 -329.74515 -0.089687091 -0.0077088691 -0.48315854 0.22180614 -329.74515 0 572800 -329.74515 -329.74515 -0.0033600216 -0.0089659827 0.07911673 -0.080230812 -329.74515 0 572900 -329.74515 -329.74515 -0.00061029119 -0.00054142406 -0.00062926168 -0.00066018784 -329.74515 0 573000 -329.74515 -329.74515 -5.5425136e-06 4.7382297e-05 -0.0001214649 5.7455062e-05 -329.74515 0 573007 -329.74515 -329.74515 1.6083878e-06 2.6523541e-06 8.2193004e-06 -6.046491e-06 -329.74515 0 Loop time of 0.853761 on 1 procs for 673 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.743431351 -329.745152149 -329.745152149 Force two-norm initial, final = 0.703236 4.27236e-08 Force max component initial, final = 0.677972 1.0488e-08 Final line search alpha, max atom move = 1 1.0488e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66971 | 0.66971 | 0.66971 | 0.0 | 78.44 Neigh | 0.087609 | 0.087609 | 0.087609 | 0.0 | 10.26 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 1.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.08 Other | | 0.07928 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 573007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573007 -329.7185 -329.7185 129.39272 -13.231669 18.424099 382.98574 -329.7185 0 573100 -329.71935 -329.71935 -0.45994507 -0.3912266 -1.0241907 0.035582091 -329.71935 0 573200 -329.71935 -329.71935 -0.69658455 -0.83432884 -1.1426341 -0.11279069 -329.71935 0 573300 -329.71935 -329.71935 -1.0081814 -0.084922139 -1.4919116 -1.4477104 -329.71935 0 573400 -329.71935 -329.71935 0.040796602 0.0084409763 0.17965165 -0.065702823 -329.71935 0 573500 -329.71935 -329.71935 0.047046353 -0.0058452743 0.016100454 0.13088388 -329.71935 0 573600 -329.71935 -329.71935 0.0064463801 -0.012094248 0.027890095 0.0035432937 -329.71935 0 573700 -329.71935 -329.71935 0.0064391046 0.020120274 0.023575272 -0.024378232 -329.71935 0 573800 -329.71935 -329.71935 -0.00010013509 -7.4873575e-05 -0.00088280948 0.00065727779 -329.71935 0 573900 -329.71935 -329.71935 2.261792e-08 3.7664827e-08 6.0157273e-09 2.4173205e-08 -329.71935 0 573991 -329.71935 -329.71935 -6.5009679e-10 -1.3339451e-09 1.9826548e-11 -6.3617183e-10 -329.71935 0 Loop time of 0.850068 on 1 procs for 984 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718497171 -329.719352545 -329.719352545 Force two-norm initial, final = 0.492051 7.79266e-12 Force max component initial, final = 0.475577 2.13627e-12 Final line search alpha, max atom move = 1 2.13627e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73919 | 0.73919 | 0.73919 | 0.0 | 86.96 Neigh | 0.018643 | 0.018643 | 0.018643 | 0.0 | 2.19 Comm | 0.022119 | 0.022119 | 0.022119 | 0.0 | 2.60 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.11 Other | | 0.06902 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 573991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573991 -329.70433 -329.70433 79.539258 11.266587 10.580656 216.77053 -329.70433 0 574000 -329.70458 -329.70458 -68.463148 -58.380779 -84.627557 -62.38111 -329.70458 0 574100 -329.70461 -329.70461 -0.45085022 -0.054512405 -0.3229982 -0.97504006 -329.70461 0 574200 -329.70462 -329.70462 0.23652306 0.19231606 0.25510353 0.2621496 -329.70462 0 574300 -329.70462 -329.70462 -0.027502855 -0.058867985 -0.058247941 0.034607361 -329.70462 0 574400 -329.70462 -329.70462 -0.01056233 -0.010795752 -0.012386407 -0.0085048327 -329.70462 0 574465 -329.70462 -329.70462 5.677517e-05 6.7144762e-05 0.00010376927 -5.8852442e-07 -329.70462 0 Loop time of 0.640237 on 1 procs for 474 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704329386 -329.704615219 -329.704615219 Force two-norm initial, final = 0.278997 5.64298e-07 Force max component initial, final = 0.269208 1.44245e-07 Final line search alpha, max atom move = 1 1.44245e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51317 | 0.51317 | 0.51317 | 0.0 | 80.15 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 2.91 Comm | 0.028442 | 0.028442 | 0.028442 | 0.0 | 4.44 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.07 Other | | 0.07941 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 43 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 : 574465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574465 -329.70147 -329.70147 17.345449 5.8053856 2.1835583 44.047404 -329.70147 0 574500 -329.70149 -329.70149 -0.25254233 -0.066563409 0.18492867 -0.87599224 -329.70149 0 574600 -329.70149 -329.70149 0.94798349 0.76638621 0.81446232 1.263102 -329.70149 0 574700 -329.70149 -329.70149 0.15094766 0.21403438 0.47733505 -0.23852646 -329.70149 0 574800 -329.70149 -329.70149 0.071904224 0.18313568 -0.14064268 0.17321967 -329.70149 0 574900 -329.70149 -329.70149 0.05742148 0.0045664433 -0.16951909 0.33721708 -329.70149 0 575000 -329.70149 -329.70149 -0.0096732109 -0.035036168 -0.019364035 0.02538057 -329.70149 0 575039 -329.70149 -329.70149 -0.010779919 -0.011409935 -0.028013203 0.0070833802 -329.70149 0 Loop time of 0.571633 on 1 procs for 574 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.701467521 -329.701492807 -329.701492807 Force two-norm initial, final = 0.0590599 4.63186e-05 Force max component initial, final = 0.0547066 3.47929e-05 Final line search alpha, max atom move = 1 3.47929e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50515 | 0.50515 | 0.50515 | 0.0 | 88.37 Neigh | 0.0039511 | 0.0039511 | 0.0039511 | 0.0 | 0.69 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 2.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.04933 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575039 -329.70996 -329.70996 -47.666799 -10.52131 -6.0846272 -126.39446 -329.70996 0 575100 -329.71007 -329.71007 -0.42307965 -1.1177305 -0.15357967 0.0020711753 -329.71007 0 575200 -329.71007 -329.71007 -0.54079283 -0.9091556 -0.88539589 0.17217299 -329.71007 0 575300 -329.71007 -329.71007 -0.72650971 -1.2537299 -0.040190019 -0.88560921 -329.71007 0 575400 -329.71007 -329.71007 -0.28313743 1.6284238 1.1100168 -3.5878529 -329.71007 0 575500 -329.71007 -329.71007 -0.15503787 -0.43641741 0.22495423 -0.25365041 -329.71007 0 575600 -329.71007 -329.71007 -0.036539405 -0.024412782 0.10853566 -0.19374109 -329.71007 0 575700 -329.71007 -329.71007 -0.11232063 0.047038447 -0.30927436 -0.074725963 -329.71007 0 575800 -329.71007 -329.71007 -0.0055543449 -0.014329543 -0.020873651 0.01854016 -329.71007 0 575900 -329.71007 -329.71007 -0.00041093642 -0.00029372147 -0.0002235272 -0.00071556059 -329.71007 0 576000 -329.71007 -329.71007 6.36747e-06 1.6536761e-05 2.6685385e-06 -1.028893e-07 -329.71007 0 576032 -329.71007 -329.71007 9.9055942e-07 6.2721692e-06 -7.3041731e-06 4.0036821e-06 -329.71007 0 Loop time of 0.728535 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.709961216 -329.71007248 -329.71007248 Force two-norm initial, final = 0.163643 1.29929e-08 Force max component initial, final = 0.156983 9.07141e-09 Final line search alpha, max atom move = 1 9.07141e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62593 | 0.62593 | 0.62593 | 0.0 | 85.92 Neigh | 0.0090077 | 0.0090077 | 0.0090077 | 0.0 | 1.24 Comm | 0.021849 | 0.021849 | 0.021849 | 0.0 | 3.00 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.13 Other | | 0.07064 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 576032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576032 -329.72945 -329.72945 -99.354477 -2.1808233 -13.125732 -282.75688 -329.72945 0 576100 -329.72994 -329.72994 -0.36647823 -0.51141425 -1.3619424 0.77392196 -329.72994 0 576200 -329.72995 -329.72995 0.44136632 0.33204015 0.62663261 0.36542619 -329.72995 0 576300 -329.72995 -329.72995 0.038561003 0.1331947 -0.060544271 0.043032578 -329.72995 0 576328 -329.72995 -329.72995 0.047253884 0.073953545 0.026098783 0.041709323 -329.72995 0 Loop time of 0.233809 on 1 procs for 296 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 = -329.729445708 -329.729954065 -329.729954065 Force two-norm initial, final = 0.363554 0.000125826 Force max component initial, final = 0.351172 9.1838e-05 Final line search alpha, max atom move = 1 9.1838e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18966 | 0.18966 | 0.18966 | 0.0 | 81.12 Neigh | 0.014849 | 0.014849 | 0.014849 | 0.0 | 6.35 Comm | 0.0075476 | 0.0075476 | 0.0075476 | 0.0 | 3.23 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.12 Other | | 0.02141 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 576328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576328 -329.75924 -329.75924 -139.52174 26.873565 -19.127561 -426.31122 -329.75924 0 576400 -329.7604 -329.7604 -1.4353499 0.9071549 -1.1935478 -4.0196569 -329.7604 0 576500 -329.7604 -329.7604 -0.79536495 0.1075029 -1.4825592 -1.0110386 -329.7604 0 576600 -329.7604 -329.7604 -1.6156869 -1.5330237 -0.80144957 -2.5125873 -329.7604 0 576700 -329.7604 -329.7604 -7.7579507 -9.9484351 -10.068622 -3.256795 -329.7604 0 576800 -329.7604 -329.7604 0.85627879 0.66371035 1.4967436 0.40838245 -329.7604 0 576900 -329.7604 -329.7604 0.098337558 0.17785246 0.21818861 -0.1010284 -329.7604 0 577000 -329.7604 -329.7604 0.0079659391 0.022763632 4.3236026e-07 0.0011337526 -329.7604 0 577100 -329.7604 -329.7604 0.0046929169 0.0051312948 0.0046320569 0.0043153991 -329.7604 0 577200 -329.7604 -329.7604 7.2005225e-07 2.8566935e-07 4.0106847e-07 1.4734189e-06 -329.7604 0 577300 -329.7604 -329.7604 9.0061826e-09 7.2395141e-09 1.2304403e-08 7.4746308e-09 -329.7604 0 577351 -329.7604 -329.7604 1.8177448e-09 3.2039485e-09 -1.0434978e-10 2.3536358e-09 -329.7604 0 Loop time of 0.836541 on 1 procs for 1023 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.759239965 -329.760402884 -329.760402884 Force two-norm initial, final = 0.548796 7.45952e-12 Force max component initial, final = 0.529413 3.97811e-12 Final line search alpha, max atom move = 1 3.97811e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72373 | 0.72373 | 0.72373 | 0.0 | 86.51 Neigh | 0.01929 | 0.01929 | 0.01929 | 0.0 | 2.31 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 2.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.03 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.12 Other | | 0.06987 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577351 -329.79881 -329.79881 -181.73424 47.016774 -25.616871 -566.60261 -329.79881 0 577400 -329.80086 -329.80086 9.3432885 5.3496393 30.092442 -7.4122163 -329.80086 0 577500 -329.8009 -329.8009 0.81082339 -0.44115361 2.2339575 0.63966626 -329.8009 0 577600 -329.80091 -329.80091 0.4290719 0.39681333 0.14934592 0.74105646 -329.80091 0 577700 -329.80091 -329.80091 0.0095439158 0.025507398 -0.03223423 0.03535858 -329.80091 0 577800 -329.80091 -329.80091 4.8340784e-07 3.1134311e-05 3.1866531e-05 -6.1550619e-05 -329.80091 0 577900 -329.80091 -329.80091 6.1380119e-07 1.7321762e-07 4.2500688e-07 1.2431791e-06 -329.80091 0 577978 -329.80091 -329.80091 1.1703418e-10 2.3809849e-09 -1.8346641e-09 -1.9521827e-10 -329.80091 0 Loop time of 0.998251 on 1 procs for 627 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79881378 -329.800905924 -329.800905924 Force two-norm initial, final = 0.730107 4.74586e-12 Force max component initial, final = 0.703544 2.9557e-12 Final line search alpha, max atom move = 1 2.9557e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82812 | 0.82812 | 0.82812 | 0.0 | 82.96 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 10.39 Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 1.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.04984 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 577978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577978 -329.84824 -329.84824 -231.66356 45.719463 -33.607907 -707.10223 -329.84824 0 578000 -329.85132 -329.85132 -9.8687904 -29.516562 -16.134796 16.044987 -329.85132 0 578100 -329.85156 -329.85156 2.6197608 1.2753207 8.4876239 -1.9036622 -329.85156 0 578200 -329.85156 -329.85156 0.82201535 0.13856128 -0.2454884 2.5729732 -329.85156 0 578300 -329.85157 -329.85157 -0.31240765 0.17215548 -0.94848126 -0.16089717 -329.85157 0 578400 -329.85157 -329.85157 0.039813099 0.015858561 0.028937814 0.074642922 -329.85157 0 578500 -329.85157 -329.85157 0.005206261 0.024561933 0.012377836 -0.021320987 -329.85157 0 578600 -329.85157 -329.85157 0.0056844118 0.0056695293 0.0057055782 0.0056781277 -329.85157 0 578700 -329.85157 -329.85157 -2.3803088e-05 -0.0040964559 0.0033512475 0.00067379912 -329.85157 0 578800 -329.85157 -329.85157 -8.8021904e-07 -3.8686322e-07 -2.1487928e-06 -1.0500111e-07 -329.85157 0 578900 -329.85157 -329.85157 1.6687639e-09 7.6636792e-09 1.6436951e-09 -4.3010826e-09 -329.85157 0 578942 -329.85157 -329.85157 3.9353935e-08 5.2870548e-09 4.7676339e-08 6.5098413e-08 -329.85157 0 Loop time of 0.954685 on 1 procs for 964 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 = -329.84823576 -329.851565281 -329.851565281 Force two-norm initial, final = 0.90973 1.00649e-10 Force max component initial, final = 0.877855 8.08267e-11 Final line search alpha, max atom move = 1 8.08267e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76551 | 0.76551 | 0.76551 | 0.0 | 80.18 Neigh | 0.045908 | 0.045908 | 0.045908 | 0.0 | 4.81 Comm | 0.023601 | 0.023601 | 0.023601 | 0.0 | 2.47 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.10 Other | | 0.1185 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 578942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578942 -329.90799 -329.90799 -282.75066 33.990081 -42.038693 -840.20337 -329.90799 0 579000 -329.91269 -329.91269 -22.08744 -10.896513 -27.942622 -27.423184 -329.91269 0 579100 -329.91281 -329.91281 1.8167292 1.3446018 0.035193649 4.0703922 -329.91281 0 579200 -329.91281 -329.91281 -0.18716159 -0.15068344 -0.24635141 -0.1644499 -329.91281 0 579300 -329.91281 -329.91281 -0.012564283 0.005182447 0.014551873 -0.057427168 -329.91281 0 579400 -329.91281 -329.91281 0.0022293494 -0.0095152518 0.0054748858 0.010728414 -329.91281 0 579482 -329.91281 -329.91281 1.6477065e-05 6.5705204e-05 -0.00010599471 8.9720703e-05 -329.91281 0 Loop time of 0.517581 on 1 procs for 540 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.907987686 -329.91280651 -329.91280651 Force two-norm initial, final = 1.07953 4.68505e-07 Force max component initial, final = 1.04287 1.31528e-07 Final line search alpha, max atom move = 1 1.31528e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41258 | 0.41258 | 0.41258 | 0.0 | 79.71 Neigh | 0.034501 | 0.034501 | 0.034501 | 0.0 | 6.67 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.77 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.05555 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 579482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579482 -329.97804 -329.97804 -321.35668 30.480561 -47.086334 -947.46427 -329.97804 0 579500 -329.98371 -329.98371 176.10355 161.24016 285.75889 81.311604 -329.98371 0 579600 -329.98434 -329.98434 3.8959965 -2.4225245 -0.70746246 14.817976 -329.98434 0 579700 -329.98436 -329.98436 -1.3447503 -1.7863662 0.15894159 -2.4068261 -329.98436 0 579800 -329.98436 -329.98436 -0.7629004 -1.0338178 -1.776472 0.52158853 -329.98436 0 579900 -329.98436 -329.98436 -0.07721192 -0.14631231 -0.017285248 -0.068038199 -329.98436 0 580000 -329.98437 -329.98437 -0.00090961203 -0.0002320198 -0.00013538459 -0.0023614317 -329.98437 0 580100 -329.98437 -329.98437 -4.6583241e-05 -0.00096086648 0.00037467434 0.00044644242 -329.98437 0 580200 -329.98437 -329.98437 -5.4809423e-07 -3.5739018e-07 -4.4319432e-07 -8.436982e-07 -329.98437 0 580293 -329.98437 -329.98437 1.1593712e-09 2.2657797e-09 1.4738763e-10 1.0649462e-09 -329.98437 0 Loop time of 0.937876 on 1 procs for 811 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 = -329.978040809 -329.984365005 -329.984365005 Force two-norm initial, final = 1.21725 5.83969e-12 Force max component initial, final = 1.17569 2.81027e-12 Final line search alpha, max atom move = 1 2.81027e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74753 | 0.74753 | 0.74753 | 0.0 | 79.70 Neigh | 0.065802 | 0.065802 | 0.065802 | 0.0 | 7.02 Comm | 0.033097 | 0.033097 | 0.033097 | 0.0 | 3.53 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.09056 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 138 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 : 580293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580293 -330.05661 -330.05661 -340.23969 36.566917 -47.111845 -1010.1741 -330.05661 0 580300 -330.06247 -330.06247 -40.392922 -60.011076 16.587387 -77.755077 -330.06247 0 580400 -330.06411 -330.06411 -17.489531 -25.853527 -28.215361 1.6002946 -330.06411 0 580500 -330.06413 -330.06413 1.9552342 3.4833785 2.5071798 -0.12485588 -330.06413 0 580600 -330.06413 -330.06413 0.2566023 0.45301635 0.40527171 -0.088481152 -330.06413 0 580700 -330.06413 -330.06413 -0.19460461 -0.78880371 -0.41063552 0.61562541 -330.06413 0 580800 -330.06413 -330.06413 -0.0056432713 -0.012082523 -0.0049363559 8.9065249e-05 -330.06413 0 580900 -330.06413 -330.06413 0.0077373317 0.0069911429 0.0091595412 0.0070613109 -330.06413 0 581000 -330.06413 -330.06413 -5.6702417e-07 1.6642528e-05 2.4533489e-05 -4.287709e-05 -330.06413 0 581060 -330.06413 -330.06413 -1.1576219e-06 -2.1114322e-06 -4.297678e-06 2.9362444e-06 -330.06413 0 Loop time of 0.582002 on 1 procs for 767 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 = -330.05660546 -330.064126583 -330.064126583 Force two-norm initial, final = 1.29908 7.06661e-09 Force max component initial, final = 1.25313 5.32978e-09 Final line search alpha, max atom move = 1 5.32978e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47277 | 0.47277 | 0.47277 | 0.0 | 81.23 Neigh | 0.038241 | 0.038241 | 0.038241 | 0.0 | 6.57 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 3.18 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.12 Other | | 0.05165 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581060 -330.13968 -330.13968 -344.76289 32.763623 -45.059307 -1021.993 -330.13968 0 581100 -330.14761 -330.14761 -9.0291044 12.343994 -50.885697 11.45439 -330.14761 0 581200 -330.14786 -330.14786 -1.3024636 -1.2327942 -2.1996716 -0.4749249 -330.14786 0 581300 -330.14787 -330.14787 -0.12214552 -1.624 1.4036654 -0.14610192 -330.14787 0 581400 -330.14787 -330.14787 0.12368362 0.17642068 0.14714447 0.047485726 -330.14787 0 581500 -330.14787 -330.14787 -0.002789841 -0.015898741 -0.0088727197 0.016401938 -330.14787 0 581558 -330.14787 -330.14787 5.5807723e-05 0.00037715532 0.00045158627 -0.00066131842 -330.14787 0 Loop time of 0.791747 on 1 procs for 498 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.139681703 -330.147872364 -330.147872364 Force two-norm initial, final = 1.31619 1.26419e-06 Force max component initial, final = 1.26741 8.2031e-07 Final line search alpha, max atom move = 1 8.2031e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59805 | 0.59805 | 0.59805 | 0.0 | 75.54 Neigh | 0.05894 | 0.05894 | 0.05894 | 0.0 | 7.44 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 1.69 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.06 Other | | 0.1208 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581558 -330.22165 -330.22165 -340.08576 5.3397316 -42.461567 -983.13546 -330.22165 0 581600 -330.22949 -330.22949 -2.469125 30.827122 -20.973653 -17.260844 -330.22949 0 581700 -330.22982 -330.22982 6.5879584 7.2174352 15.940404 -3.3939638 -330.22982 0 581800 -330.22983 -330.22983 1.4568259 1.5835445 1.0164555 1.7704777 -330.22983 0 581900 -330.22983 -330.22983 -0.1742327 -0.18722887 -0.22997925 -0.10548998 -330.22983 0 582000 -330.22983 -330.22983 0.007671815 0.011400252 0.033911738 -0.022296546 -330.22983 0 582100 -330.22983 -330.22983 -0.00032841872 -0.001218923 -0.00037545392 0.00060912075 -330.22983 0 582200 -330.22983 -330.22983 7.1602845e-05 8.0676447e-05 4.8779832e-05 8.5352257e-05 -330.22983 0 582300 -330.22983 -330.22983 6.5102493e-06 2.9395337e-06 9.670294e-06 6.9209202e-06 -330.22983 0 582400 -330.22983 -330.22983 -3.3890264e-08 -2.7215216e-08 -1.2238485e-07 4.7929277e-08 -330.22983 0 582472 -330.22983 -330.22983 -8.0132849e-10 -1.7403196e-09 1.1992725e-09 -1.8629384e-09 -330.22983 0 Loop time of 0.903483 on 1 procs for 914 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 = -330.221650695 -330.229826068 -330.229826068 Force two-norm initial, final = 1.26791 6.12528e-12 Force max component initial, final = 1.21885 2.31015e-12 Final line search alpha, max atom move = 1 2.31015e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 80.73 Neigh | 0.067467 | 0.067467 | 0.067467 | 0.0 | 7.47 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.57 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.10 Other | | 0.08228 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 582472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582472 -330.29589 -330.29589 -320.1159 -40.727378 -35.977557 -883.64275 -330.29589 0 582500 -330.30267 -330.30267 75.124895 178.78185 32.39224 14.200597 -330.30267 0 582600 -330.3031 -330.3031 -5.9654548 3.2874167 -5.1692154 -16.014566 -330.3031 0 582700 -330.30311 -330.30311 0.23209527 0.035665463 0.54262908 0.11799128 -330.30311 0 582800 -330.30311 -330.30311 0.64655428 0.70344021 0.40210061 0.83412202 -330.30311 0 582900 -330.30311 -330.30311 -0.07230389 -0.077545836 -0.0080815835 -0.13128425 -330.30311 0 583000 -330.30311 -330.30311 -0.14613888 -0.028116751 -0.21057699 -0.19972289 -330.30311 0 583100 -330.30311 -330.30311 -0.041113623 -0.030612941 -0.039169658 -0.05355827 -330.30311 0 583200 -330.30311 -330.30311 0.012905192 0.0074352366 0.011306598 0.019973742 -330.30311 0 583300 -330.30311 -330.30311 0.00011629789 0.0028152985 0.0012885643 -0.0037549692 -330.30311 0 583400 -330.30311 -330.30311 0.00022900295 0.00017808165 -0.00028932468 0.00079825186 -330.30311 0 583500 -330.30311 -330.30311 2.9056068e-06 2.5885208e-06 2.3150545e-06 3.8132451e-06 -330.30311 0 583600 -330.30311 -330.30311 -3.7009204e-09 -2.7555774e-09 5.3795711e-08 -6.2142895e-08 -330.30311 0 583630 -330.30311 -330.30311 7.9271186e-08 5.6493515e-08 1.5662779e-07 2.469225e-08 -330.30311 0 Loop time of 1.22486 on 1 procs for 1158 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295885271 -330.303106375 -330.303106375 Force two-norm initial, final = 1.1425 2.12817e-10 Force max component initial, final = 1.09519 1.9407e-10 Final line search alpha, max atom move = 1 1.9407e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96787 | 0.96787 | 0.96787 | 0.0 | 79.02 Neigh | 0.031129 | 0.031129 | 0.031129 | 0.0 | 2.54 Comm | 0.080887 | 0.080887 | 0.080887 | 0.0 | 6.60 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.10 Other | | 0.1435 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 583630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583630 -330.35504 -330.35504 -266.22353 -85.165422 -18.378824 -695.12635 -330.35504 0 583700 -330.35988 -330.35988 6.6349594 6.0324881 -21.684592 35.556982 -330.35988 0 583800 -330.36008 -330.36008 -3.328579 1.2711457 -6.5601613 -4.6967214 -330.36008 0 583900 -330.36008 -330.36008 -0.83936196 -0.13506073 -0.52821927 -1.8548059 -330.36008 0 584000 -330.36008 -330.36008 -0.12309151 0.30744051 -0.49317069 -0.18354436 -330.36008 0 584100 -330.36008 -330.36008 0.0053430853 0.13633701 -0.0080147016 -0.11229305 -330.36008 0 584200 -330.36008 -330.36008 0.085213589 0.036251258 0.21792497 0.0014645357 -330.36008 0 584300 -330.36008 -330.36008 -0.0078917472 -0.000747131 0.013443109 -0.03637122 -330.36008 0 584400 -330.36008 -330.36008 1.4162783e-05 -0.00010687344 -0.00018268729 0.00033204908 -330.36008 0 584500 -330.36008 -330.36008 6.5956688e-07 6.8314109e-07 6.0004683e-07 6.9551274e-07 -330.36008 0 584600 -330.36008 -330.36008 -1.4627026e-09 1.2397291e-09 -9.1230529e-09 3.4952161e-09 -330.36008 0 584666 -330.36008 -330.36008 -9.5875792e-10 -2.9269325e-11 8.84936e-10 -3.7319404e-09 -330.36008 0 Loop time of 1.02607 on 1 procs for 1036 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355038276 -330.360082066 -330.360082066 Force two-norm initial, final = 0.90515 5.00107e-12 Force max component initial, final = 0.861302 4.62493e-12 Final line search alpha, max atom move = 1 4.62493e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84403 | 0.84403 | 0.84403 | 0.0 | 82.26 Neigh | 0.078548 | 0.078548 | 0.078548 | 0.0 | 7.66 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 2.51 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.10 Other | | 0.0765 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 113 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 : 584666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584666 -330.392 -330.392 -158.15108 -101.0171 16.678709 -390.11485 -330.392 0 584700 -330.39379 -330.39379 -9.0582468 6.58022 -20.5773 -13.17766 -330.39379 0 584800 -330.39391 -330.39391 1.503382 0.45826445 2.311891 1.7399905 -330.39391 0 584900 -330.39392 -330.39392 -1.102011 -1.5542088 -1.3397159 -0.41210847 -330.39392 0 585000 -330.39392 -330.39392 -0.040617022 -0.015007237 0.091825002 -0.19866883 -330.39392 0 585100 -330.39392 -330.39392 0.069137335 -0.41556269 0.21366233 0.40931237 -330.39392 0 585200 -330.39392 -330.39392 0.025631266 0.14222586 0.068653092 -0.13398515 -330.39392 0 585300 -330.39392 -330.39392 -0.15624651 -0.13369138 -0.13149102 -0.20355714 -330.39392 0 585400 -330.39392 -330.39392 0.039141541 0.04309894 0.041477363 0.03284832 -330.39392 0 585454 -330.39392 -330.39392 0.00011889911 0.015025704 -0.0011210985 -0.013547908 -330.39392 0 Loop time of 0.725602 on 1 procs for 788 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391996975 -330.393917668 -330.393917668 Force two-norm initial, final = 0.522049 3.09175e-05 Force max component initial, final = 0.483256 1.86097e-05 Final line search alpha, max atom move = 1 1.86097e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59905 | 0.59905 | 0.59905 | 0.0 | 82.56 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 4.85 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 2.67 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.0711 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 585454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585454 -330.40188 -330.40188 11.189691 -80.694855 76.425088 37.83884 -330.40188 0 585500 -330.40208 -330.40208 -0.9821842 1.8467826 -4.0706737 -0.72266149 -330.40208 0 585600 -330.40208 -330.40208 -1.222218 -1.6069882 -0.90327545 -1.1563904 -330.40208 0 585700 -330.40209 -330.40209 -0.89218894 -0.93826335 -1.2207736 -0.51752988 -330.40209 0 585800 -330.40209 -330.40209 -0.52836257 -0.50869559 -0.39960999 -0.67678214 -330.40209 0 585900 -330.40209 -330.40209 -0.83417641 -1.8983499 1.183976 -1.7881553 -330.40209 0 586000 -330.40209 -330.40209 -0.1265056 -0.22813557 0.1056652 -0.25704644 -330.40209 0 586100 -330.40209 -330.40209 -0.14497078 0.033888456 -0.046587997 -0.4222128 -330.40209 0 586200 -330.40209 -330.40209 -0.0015410485 -0.062663556 -0.025091127 0.083131538 -330.40209 0 586300 -330.40209 -330.40209 -7.9593163e-06 -0.00023421045 -0.00087787416 0.0010882067 -330.40209 0 586400 -330.40209 -330.40209 3.6680838e-06 -2.3126574e-05 -4.3201207e-06 3.8450946e-05 -330.40209 0 586436 -330.40209 -330.40209 4.5751525e-07 3.1605831e-07 4.8467155e-07 5.718159e-07 -330.40209 0 Loop time of 0.73497 on 1 procs for 982 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 = -330.401883955 -330.402087243 -330.402087243 Force two-norm initial, final = 0.154567 1.29193e-09 Force max component initial, final = 0.0999448 7.08212e-10 Final line search alpha, max atom move = 1 7.08212e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63193 | 0.63193 | 0.63193 | 0.0 | 85.98 Neigh | 0.0086195 | 0.0086195 | 0.0086195 | 0.0 | 1.17 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.13 Other | | 0.07105 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 586436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586436 -330.38406 -330.38406 169.39103 -76.624036 141.39522 443.40191 -330.38406 0 586500 -330.38568 -330.38568 -5.283021 -1.2687801 -6.7188461 -7.8614369 -330.38568 0 586600 -330.3857 -330.3857 0.10543983 -1.3311427 -0.1506545 1.7981167 -330.3857 0 586700 -330.3857 -330.3857 0.47060635 1.5948471 -0.51552112 0.33249312 -330.3857 0 586800 -330.3857 -330.3857 0.054713113 -0.065880294 -0.54616581 0.77618544 -330.3857 0 586844 -330.3857 -330.3857 -0.0035978402 -0.03792093 0.032083033 -0.0049556232 -330.3857 0 Loop time of 0.309456 on 1 procs for 408 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 = -330.38406314 -330.385700802 -330.385700802 Force two-norm initial, final = 0.606335 0.000100359 Force max component initial, final = 0.549179 4.69839e-05 Final line search alpha, max atom move = 1 4.69839e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25391 | 0.25391 | 0.25391 | 0.0 | 82.05 Neigh | 0.016954 | 0.016954 | 0.016954 | 0.0 | 5.48 Comm | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 3.18 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.13 Other | | 0.02827 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 586844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586844 -330.34641 -330.34641 241.86465 -103.40543 172.13097 656.86842 -330.34641 0 586900 -330.34963 -330.34963 4.1711947 -37.4079 56.005263 -6.0837791 -330.34963 0 587000 -330.34971 -330.34971 -0.44672744 4.5203907 -1.5182749 -4.342298 -330.34971 0 587100 -330.34971 -330.34971 -0.023358049 -0.073854255 -0.032951714 0.036731821 -330.34971 0 587200 -330.34971 -330.34971 -1.4829424e-05 0.00025039723 -0.00023380046 -6.1085044e-05 -330.34971 0 587300 -330.34971 -330.34971 -2.0311796e-07 -1.9813287e-05 3.0811923e-07 1.8895814e-05 -330.34971 0 587400 -330.34971 -330.34971 -2.1466392e-07 -1.3501224e-07 -1.1982702e-07 -3.8915248e-07 -330.34971 0 587491 -330.34971 -330.34971 -2.1090458e-09 -2.4155598e-09 -1.2378058e-09 -2.6737717e-09 -330.34971 0 Loop time of 0.728446 on 1 procs for 647 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346406589 -330.349710433 -330.349710433 Force two-norm initial, final = 0.883833 5.20646e-12 Force max component initial, final = 0.81367 3.31149e-12 Final line search alpha, max atom move = 1 3.31149e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63218 | 0.63218 | 0.63218 | 0.0 | 86.78 Neigh | 0.021367 | 0.021367 | 0.021367 | 0.0 | 2.93 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 2.15 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.0585 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 587491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587491 -330.2971 -330.2971 266.863 -127.57074 178.72105 749.43868 -330.2971 0 587500 -330.30026 -330.30026 -145.81596 -496.13749 -30.592433 89.282038 -330.30026 0 587600 -330.30121 -330.30121 -2.0457031 -4.5482602 2.2550927 -3.8439418 -330.30121 0 587700 -330.30122 -330.30122 0.31255387 -0.55411298 0.47243822 1.0193364 -330.30122 0 587800 -330.30122 -330.30122 0.16992595 -0.21015932 0.56772749 0.15220968 -330.30122 0 587900 -330.30122 -330.30122 0.002092834 0.025789125 -0.0041286566 -0.015381966 -330.30122 0 588000 -330.30122 -330.30122 0.036651802 0.048385646 0.032172911 0.029396849 -330.30122 0 588100 -330.30122 -330.30122 -0.00030957039 -0.00038542061 -0.00014790149 -0.00039538907 -330.30122 0 588200 -330.30122 -330.30122 1.1929148e-05 1.6565619e-05 1.1725593e-05 7.4962344e-06 -330.30122 0 588277 -330.30122 -330.30122 -1.5631734e-09 -6.4071752e-09 -6.2037822e-09 7.9214372e-09 -330.30122 0 Loop time of 0.570758 on 1 procs for 786 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 = -330.297101468 -330.301220256 -330.301220256 Force two-norm initial, final = 1.00505 2.29455e-11 Force max component initial, final = 0.928489 9.8122e-12 Final line search alpha, max atom move = 1 9.8122e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47697 | 0.47697 | 0.47697 | 0.0 | 83.57 Neigh | 0.02381 | 0.02381 | 0.02381 | 0.0 | 4.17 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 3.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.05139 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 588277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588277 -330.24278 -330.24278 266.19285 -136.28039 170.94018 763.91877 -330.24278 0 588300 -330.2467 -330.2467 -15.783255 -0.40572493 -40.360011 -6.5840297 -330.2467 0 588400 -330.24692 -330.24692 1.8570412 -0.66609893 1.3599386 4.877284 -330.24692 0 588500 -330.24693 -330.24693 0.27371674 0.3342569 0.2264854 0.26040792 -330.24693 0 588600 -330.24693 -330.24693 0.20806436 0.13333504 0.30819488 0.18266315 -330.24693 0 588700 -330.24693 -330.24693 0.013550343 -0.014083506 0.051411724 0.003322811 -330.24693 0 588800 -330.24693 -330.24693 -0.0002053504 0.00048085243 -0.00034371108 -0.00075319255 -330.24693 0 588900 -330.24693 -330.24693 -9.5059654e-06 -8.2394362e-06 -9.3600998e-06 -1.091836e-05 -330.24693 0 588996 -330.24693 -330.24693 3.8413543e-09 4.8410233e-08 -4.5344802e-08 8.4586318e-09 -330.24693 0 Loop time of 0.580741 on 1 procs for 719 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 = -330.242783966 -330.246928268 -330.246928268 Force two-norm initial, final = 1.02234 1.24644e-10 Force max component initial, final = 0.946597 6.00136e-11 Final line search alpha, max atom move = 1 6.00136e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 82.90 Neigh | 0.026126 | 0.026126 | 0.026126 | 0.0 | 4.50 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.13 Other | | 0.05443 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 588996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588996 -330.18876 -330.18876 251.85434 -124.1349 155.33095 724.36696 -330.18876 0 589000 -330.18962 -330.18962 -228.42299 -378.10594 -615.51368 308.35064 -330.18962 0 589100 -330.19239 -330.19239 -6.212612 -1.6942482 -8.8288748 -8.1147129 -330.19239 0 589200 -330.19239 -330.19239 0.18257818 0.10249333 0.071248314 0.37399291 -330.19239 0 589300 -330.19239 -330.19239 0.1046508 0.11423674 0.26264723 -0.062931577 -330.19239 0 589400 -330.19239 -330.19239 0.010589694 0.075250727 -0.019591628 -0.023890017 -330.19239 0 589500 -330.19239 -330.19239 0.033074649 0.021309541 0.029632929 0.048281475 -330.19239 0 589600 -330.19239 -330.19239 0.094264912 0.17790341 0.13115475 -0.026263426 -330.19239 0 589700 -330.19239 -330.19239 0.0026570944 0.10581532 0.001167269 -0.099011305 -330.19239 0 589800 -330.19239 -330.19239 4.04331e-05 0.00048001381 -0.00033331921 -2.5395298e-05 -330.19239 0 589900 -330.19239 -330.19239 -2.5895075e-06 -4.094608e-06 -2.0103365e-06 -1.6635779e-06 -330.19239 0 590000 -330.19239 -330.19239 1.4349911e-07 2.5152027e-07 -5.2031617e-08 2.3100869e-07 -330.19239 0 590033 -330.19239 -330.19239 3.3752907e-08 3.0353056e-08 2.822578e-08 4.2679885e-08 -330.19239 0 Loop time of 0.870266 on 1 procs for 1037 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 = -330.188759492 -330.192394878 -330.192394878 Force two-norm initial, final = 0.966186 7.54378e-11 Force max component initial, final = 0.897749 5.28877e-11 Final line search alpha, max atom move = 1 5.28877e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72738 | 0.72738 | 0.72738 | 0.0 | 83.58 Neigh | 0.026006 | 0.026006 | 0.026006 | 0.0 | 2.99 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.12 Other | | 0.09143 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 590033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590033 -330.13917 -330.13917 229.4813 -93.134648 135.43086 646.1477 -330.13917 0 590100 -330.14199 -330.14199 8.1765282 46.787198 -14.667534 -7.5900797 -330.14199 0 590200 -330.14202 -330.14202 -0.79642596 -1.3131917 -0.18441596 -0.89167025 -330.14202 0 590300 -330.14202 -330.14202 -0.30629129 -0.32495371 -0.28715423 -0.30676594 -330.14202 0 590400 -330.14202 -330.14202 -0.045251149 0.079895939 -0.12447825 -0.091171133 -330.14202 0 590500 -330.14202 -330.14202 -0.022315701 -0.020578846 -0.021692156 -0.024676102 -330.14202 0 590600 -330.14202 -330.14202 0.00082591373 -0.0039802381 0.0096281639 -0.0031701847 -330.14202 0 590635 -330.14202 -330.14202 -0.010559975 -0.00021429308 0.0020826315 -0.033548263 -330.14202 0 Loop time of 0.620331 on 1 procs for 602 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.13917141 -330.142015805 -330.142015805 Force two-norm initial, final = 0.857485 4.27276e-05 Force max component initial, final = 0.800948 4.15809e-05 Final line search alpha, max atom move = 1 4.15809e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.518 | 0.518 | 0.518 | 0.0 | 83.50 Neigh | 0.033858 | 0.033858 | 0.033858 | 0.0 | 5.46 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.36 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.05319 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 590635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590635 -330.09705 -330.09705 197.96095 -56.438728 111.16373 539.15784 -330.09705 0 590700 -330.09899 -330.09899 -4.26586 -11.32507 4.2172874 -5.6897969 -330.09899 0 590800 -330.09901 -330.09901 -1.9677764 -1.6721921 -0.74665072 -3.4844864 -330.09901 0 590900 -330.09901 -330.09901 -0.9700542 -1.1235165 -1.4939511 -0.29269505 -330.09901 0 591000 -330.09901 -330.09901 -0.13632623 -0.044080348 -0.026932538 -0.3379658 -330.09901 0 591100 -330.09901 -330.09901 -0.30032082 -0.16437458 -0.33667562 -0.39991227 -330.09901 0 591200 -330.09901 -330.09901 0.002184207 -0.0052164495 -0.03693447 0.04870354 -330.09901 0 591300 -330.09901 -330.09901 0.033817361 0.033335836 0.036687929 0.031428316 -330.09901 0 591400 -330.09901 -330.09901 -8.5437436e-06 0.00020184404 0.00021910977 -0.00044658504 -330.09901 0 591500 -330.09901 -330.09901 -1.2267633e-08 -1.4452868e-07 1.2652127e-07 -1.8795497e-08 -330.09901 0 591600 -330.09901 -330.09901 -2.8847146e-08 -3.2211063e-08 -2.5342921e-08 -2.8987455e-08 -330.09901 0 591633 -330.09901 -330.09901 -3.9347554e-09 6.1028616e-09 -6.5345009e-10 -1.7253678e-08 -330.09901 0 Loop time of 0.956352 on 1 procs for 998 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.097049212 -330.099011059 -330.099011059 Force two-norm initial, final = 0.711688 2.31771e-11 Force max component initial, final = 0.668438 2.13892e-11 Final line search alpha, max atom move = 1 2.13892e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74076 | 0.74076 | 0.74076 | 0.0 | 77.46 Neigh | 0.035279 | 0.035279 | 0.035279 | 0.0 | 3.69 Comm | 0.046531 | 0.046531 | 0.046531 | 0.0 | 4.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.09 Other | | 0.1327 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 591633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591633 -330.06427 -330.06427 156.42719 -25.144542 82.36698 412.05913 -330.06427 0 591700 -330.06539 -330.06539 -3.6695479 0.83498105 -10.509504 -1.3341211 -330.06539 0 591800 -330.06541 -330.06541 -0.39347451 -0.9150494 -0.96868722 0.7033131 -330.06541 0 591900 -330.06541 -330.06541 -0.14473314 -0.014277771 -0.021117717 -0.39880394 -330.06541 0 592000 -330.06541 -330.06541 -0.26994647 0.17545743 -0.35928986 -0.62600699 -330.06541 0 592100 -330.06541 -330.06541 -0.00041221704 0.0073435025 -0.0024841083 -0.0060960453 -330.06541 0 592186 -330.06541 -330.06541 -9.25285e-05 0.0010440171 -0.0021313458 0.00080974321 -330.06541 0 Loop time of 0.428647 on 1 procs for 553 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 = -330.064266722 -330.065408251 -330.065408251 Force two-norm initial, final = 0.541313 3.12504e-06 Force max component initial, final = 0.510941 2.64311e-06 Final line search alpha, max atom move = 1 2.64311e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35201 | 0.35201 | 0.35201 | 0.0 | 82.12 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 5.48 Comm | 0.013603 | 0.013603 | 0.013603 | 0.0 | 3.17 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.03901 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592186 -330.04196 -330.04196 108.0535 -0.95223215 51.809523 273.3032 -330.04196 0 592200 -330.04241 -330.04241 -11.642512 -42.613074 12.619087 -4.9335498 -330.04241 0 592300 -330.04246 -330.04246 2.9095346 4.0557211 1.4933978 3.1794848 -330.04246 0 592400 -330.04246 -330.04246 -1.1000596 -1.8717905 -1.6134646 0.18507611 -330.04246 0 592500 -330.04246 -330.04246 0.08155427 0.12748747 0.10144071 0.015734631 -330.04246 0 592600 -330.04246 -330.04246 -0.0056497266 -0.0065053451 -0.0046222624 -0.0058215724 -330.04246 0 592696 -330.04246 -330.04246 1.1209192e-07 4.2958044e-06 -1.1194567e-06 -2.8400719e-06 -330.04246 0 Loop time of 0.364905 on 1 procs for 510 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 = -330.041959583 -330.042462177 -330.042462177 Force two-norm initial, final = 0.357573 6.75559e-09 Force max component initial, final = 0.33893 5.32788e-09 Final line search alpha, max atom move = 1 5.32788e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30218 | 0.30218 | 0.30218 | 0.0 | 82.81 Neigh | 0.017906 | 0.017906 | 0.017906 | 0.0 | 4.91 Comm | 0.011535 | 0.011535 | 0.011535 | 0.0 | 3.16 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.12 Other | | 0.03275 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592696 -330.03094 -330.03094 51.461186 6.3329044 21.791284 126.25937 -330.03094 0 592700 -330.03096 -330.03096 -32.029576 -81.893921 -93.888021 79.693215 -330.03096 0 592800 -330.03105 -330.03105 -1.4387813 -3.2452837 -0.72738825 -0.34367202 -330.03105 0 592900 -330.03105 -330.03105 -0.21077275 -0.27668333 -0.16063487 -0.19500006 -330.03105 0 593000 -330.03105 -330.03105 0.0010376885 -0.0079286526 0.019674454 -0.008632736 -330.03105 0 593100 -330.03105 -330.03105 -1.9232438e-05 0.00061491482 0.00072870207 -0.0014013142 -330.03105 0 593200 -330.03105 -330.03105 -7.8527425e-09 8.4596926e-08 1.0378513e-07 -2.1194028e-07 -330.03105 0 593273 -330.03105 -330.03105 7.7939271e-10 7.4462421e-10 7.5680223e-10 8.3675168e-10 -330.03105 0 Loop time of 0.620184 on 1 procs for 577 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.030936256 -330.031047514 -330.031047514 Force two-norm initial, final = 0.164904 4.20561e-12 Force max component initial, final = 0.156591 1.13486e-12 Final line search alpha, max atom move = 1 1.13486e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51123 | 0.51123 | 0.51123 | 0.0 | 82.43 Neigh | 0.010326 | 0.010326 | 0.010326 | 0.0 | 1.67 Comm | 0.013823 | 0.013823 | 0.013823 | 0.0 | 2.23 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.08411 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 593273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593273 -330.03155 -330.03155 -12.69163 -5.1064257 -7.4846484 -25.483815 -330.03155 0 593300 -330.03157 -330.03157 1.2933951 0.60394622 1.6593447 1.6168943 -330.03157 0 593400 -330.03157 -330.03157 -0.58382861 -0.77485888 -0.93603158 -0.040595378 -330.03157 0 593500 -330.03157 -330.03157 -0.11658367 -0.37992661 -0.10860043 0.13877604 -330.03157 0 593600 -330.03157 -330.03157 -0.35773092 -0.42921425 -0.23398291 -0.4099956 -330.03157 0 593700 -330.03157 -330.03157 0.0090807381 0.018563243 0.034025467 -0.025346495 -330.03157 0 593800 -330.03157 -330.03157 -0.0076616452 -0.0071801474 -0.006995067 -0.0088097211 -330.03157 0 593900 -330.03157 -330.03157 -0.001698377 -0.0064253509 -0.004324127 0.0056543468 -330.03157 0 594000 -330.03157 -330.03157 -1.6649353e-06 4.3330722e-05 -4.6686449e-05 -1.6390798e-06 -330.03157 0 594060 -330.03157 -330.03157 7.7602467e-09 -2.0175513e-06 1.777895e-06 2.6293709e-07 -330.03157 0 Loop time of 0.796613 on 1 procs for 787 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031550052 -330.031570256 -330.031570256 Force two-norm initial, final = 0.0388473 3.41107e-09 Force max component initial, final = 0.0316072 2.50233e-09 Final line search alpha, max atom move = 1 2.50233e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67558 | 0.67558 | 0.67558 | 0.0 | 84.81 Neigh | 0.0058825 | 0.0058825 | 0.0058825 | 0.0 | 0.74 Comm | 0.017253 | 0.017253 | 0.017253 | 0.0 | 2.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.09705 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 594060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594060 -330.04366 -330.04366 -73.128359 -10.165271 -36.333453 -172.88635 -330.04366 0 594100 -330.0439 -330.0439 -0.64905349 -0.09080467 0.52578372 -2.3821395 -330.0439 0 594200 -330.0439 -330.0439 -0.20872274 -0.74484256 -0.29452011 0.41319444 -330.0439 0 594300 -330.0439 -330.0439 -0.030741178 -0.042094507 0.26310316 -0.31323219 -330.0439 0 594400 -330.0439 -330.0439 0.16577359 0.27944236 0.045865283 0.17201311 -330.0439 0 594439 -330.0439 -330.0439 -0.0071897956 0.0080390696 -0.0024338081 -0.027174648 -330.0439 0 Loop time of 0.432666 on 1 procs for 379 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.043659752 -330.043904834 -330.043904834 Force two-norm initial, final = 0.229142 4.81528e-05 Force max component initial, final = 0.214426 3.37041e-05 Final line search alpha, max atom move = 1 3.37041e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32887 | 0.32887 | 0.32887 | 0.0 | 76.01 Neigh | 0.0093231 | 0.0093231 | 0.0093231 | 0.0 | 2.15 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 5.67 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.08 Other | | 0.0695 | | | 16.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 594439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594439 -330.06672 -330.06672 -124.03933 4.0679007 -65.047108 -311.1388 -330.06672 0 594500 -330.06745 -330.06745 -1.1764138 0.41308898 -3.9119493 -0.030381127 -330.06745 0 594600 -330.06746 -330.06746 -0.5586652 -0.81170581 -1.1454724 0.2811826 -330.06746 0 594700 -330.06746 -330.06746 -1.0786488 -1.3002377 -2.4498099 0.5141011 -330.06746 0 594800 -330.06746 -330.06746 -0.042913941 0.67699259 0.095035196 -0.90076961 -330.06746 0 594900 -330.06746 -330.06746 -0.046641685 -0.067065759 -0.011830221 -0.061029075 -330.06746 0 595000 -330.06746 -330.06746 -0.00067202793 -0.00028007533 -0.00099550339 -0.00074050508 -330.06746 0 595045 -330.06746 -330.06746 -4.0248151e-05 -0.00048988117 0.00057314752 -0.00020401081 -330.06746 0 Loop time of 0.745826 on 1 procs for 606 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.066719907 -330.067464189 -330.067464189 Force two-norm initial, final = 0.410012 1.01358e-06 Force max component initial, final = 0.385873 7.10741e-07 Final line search alpha, max atom move = 1 7.10741e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6326 | 0.6326 | 0.6326 | 0.0 | 84.82 Neigh | 0.014727 | 0.014727 | 0.014727 | 0.0 | 1.97 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 1.88 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.08375 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595045 -330.09993 -330.09993 -168.89544 26.728526 -92.704692 -440.71017 -330.09993 0 595100 -330.10136 -330.10136 -6.3136036 -10.54717 -4.9877146 -3.4059258 -330.10136 0 595200 -330.1014 -330.1014 -0.1244888 0.23821724 -0.057810263 -0.55387336 -330.1014 0 595300 -330.1014 -330.1014 -0.0032100129 0.024153026 0.037527934 -0.071310999 -330.1014 0 595400 -330.1014 -330.1014 -0.019283758 -0.019319291 -0.022419108 -0.016112876 -330.1014 0 595500 -330.1014 -330.1014 -2.7038537e-08 1.3723848e-08 5.548372e-08 -1.5032318e-07 -330.1014 0 595592 -330.1014 -330.1014 -3.1923988e-09 -1.1710441e-08 6.4031472e-10 1.4929302e-09 -330.1014 0 Loop time of 0.658256 on 1 procs for 547 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.099931746 -330.101402598 -330.101402598 Force two-norm initial, final = 0.580696 1.54882e-11 Force max component initial, final = 0.546509 1.45186e-11 Final line search alpha, max atom move = 1 1.45186e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53732 | 0.53732 | 0.53732 | 0.0 | 81.63 Neigh | 0.042281 | 0.042281 | 0.042281 | 0.0 | 6.42 Comm | 0.01629 | 0.01629 | 0.01629 | 0.0 | 2.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.06169 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 595592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595592 -330.14217 -330.14217 -206.54537 54.029655 -116.56441 -557.10137 -330.14217 0 595600 -330.14401 -330.14401 -14.51162 -45.198361 -31.292675 32.956176 -330.14401 0 595700 -330.14451 -330.14451 0.25614626 3.2929476 -4.5883712 2.0638624 -330.14451 0 595800 -330.14451 -330.14451 -0.061023896 -0.091662382 -0.87970786 0.78829855 -330.14451 0 595900 -330.14451 -330.14451 0.064489552 0.011500485 0.13244011 0.049528066 -330.14451 0 596000 -330.14451 -330.14451 0.0054082591 0.007232699 0.0074299404 0.0015621379 -330.14451 0 596100 -330.14451 -330.14451 2.0622714e-09 -2.7322208e-08 3.3582041e-08 -7.301918e-11 -330.14451 0 596172 -330.14451 -330.14451 4.0316025e-09 3.9138916e-09 5.2646967e-09 2.9162193e-09 -330.14451 0 Loop time of 0.738544 on 1 procs for 580 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 = -330.142165927 -330.144513238 -330.144513238 Force two-norm initial, final = 0.734764 1.49684e-11 Force max component initial, final = 0.690742 6.52665e-12 Final line search alpha, max atom move = 1 6.52665e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61745 | 0.61745 | 0.61745 | 0.0 | 83.60 Neigh | 0.03113 | 0.03113 | 0.03113 | 0.0 | 4.22 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 2.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.07111 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 69 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 : 596172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596172 -330.19144 -330.19144 -233.83044 84.168876 -135.49718 -650.16301 -330.19144 0 596200 -330.19447 -330.19447 -4.2372034 -27.629559 14.741104 0.176845 -330.19447 0 596300 -330.19467 -330.19467 2.4968478 4.4046821 3.6250869 -0.53922565 -330.19467 0 596400 -330.19467 -330.19467 0.95226768 1.7200351 0.25520449 0.88156346 -330.19467 0 596500 -330.19467 -330.19467 -0.049002391 -0.3274164 0.18536535 -0.0049561254 -330.19467 0 596587 -330.19467 -330.19467 -0.013832598 -0.013353502 -0.036243712 0.0080994207 -330.19467 0 Loop time of 0.539584 on 1 procs for 415 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19143968 -330.194669612 -330.194669612 Force two-norm initial, final = 0.859355 5.37552e-05 Force max component initial, final = 0.805987 4.49234e-05 Final line search alpha, max atom move = 1 4.49234e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36327 | 0.36327 | 0.36327 | 0.0 | 67.32 Neigh | 0.081568 | 0.081568 | 0.081568 | 0.0 | 15.12 Comm | 0.02902 | 0.02902 | 0.02902 | 0.0 | 5.38 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.06514 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596587 -330.24458 -330.24458 -250.48071 106.21247 -150.7821 -706.87251 -330.24458 0 596600 -330.24797 -330.24797 57.244922 64.024799 52.302168 55.407797 -330.24797 0 596700 -330.24849 -330.24849 2.0696997 1.2658913 3.2372651 1.7059428 -330.24849 0 596800 -330.2485 -330.2485 0.77364974 0.79176474 1.5327639 -0.0035794029 -330.2485 0 596900 -330.2485 -330.2485 0.078909704 0.21626786 -0.08584438 0.10630563 -330.2485 0 597000 -330.2485 -330.2485 0.0013871543 -0.0027663838 0.001803332 0.0051245147 -330.2485 0 597039 -330.2485 -330.2485 -0.00035773425 0.0023567503 -0.0046777268 0.0012477738 -330.2485 0 Loop time of 0.476399 on 1 procs for 452 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 = -330.244581651 -330.248498342 -330.248498342 Force two-norm initial, final = 0.937256 1.02001e-05 Force max component initial, final = 0.876116 5.79687e-06 Final line search alpha, max atom move = 1 5.79687e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38725 | 0.38725 | 0.38725 | 0.0 | 81.29 Neigh | 0.03183 | 0.03183 | 0.03183 | 0.0 | 6.68 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.00 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.10 Other | | 0.04247 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 597039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597039 -330.29705 -330.29705 -252.45497 114.55499 -161.50915 -710.41075 -330.29705 0 597100 -330.30106 -330.30106 -11.243643 -7.6716453 -10.968379 -15.090904 -330.30106 0 597200 -330.30119 -330.30119 0.0044320805 -0.061940024 -0.24453935 0.31977561 -330.30119 0 597300 -330.30119 -330.30119 0.032928546 0.57848964 0.11878173 -0.59848574 -330.30119 0 597400 -330.30119 -330.30119 0.28512065 0.27574601 0.24029238 0.33932356 -330.30119 0 597500 -330.30119 -330.30119 0.025516632 0.032863171 0.02376849 0.019918235 -330.30119 0 597600 -330.30119 -330.30119 0.00020406341 0.00045523883 0.0013246245 -0.0011676731 -330.30119 0 597700 -330.30119 -330.30119 8.8761422e-06 -1.625869e-06 1.6771534e-05 1.1482762e-05 -330.30119 0 597728 -330.30119 -330.30119 0.00014174779 0.00015564007 0.00019259683 7.7006459e-05 -330.30119 0 Loop time of 1.22252 on 1 procs for 689 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 = -330.297048412 -330.301189151 -330.301189151 Force two-norm initial, final = 0.946313 3.24624e-07 Force max component initial, final = 0.880319 2.38632e-07 Final line search alpha, max atom move = 1 2.38632e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 84.80 Neigh | 0.067169 | 0.067169 | 0.067169 | 0.0 | 5.49 Comm | 0.019524 | 0.019524 | 0.019524 | 0.0 | 1.60 Output | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.08594 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 597728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597728 -330.34265 -330.34265 -231.66785 111.71702 -163.54997 -643.17061 -330.34265 0 597800 -330.34623 -330.34623 13.444247 60.430023 3.9499326 -24.047216 -330.34623 0 597900 -330.34629 -330.34629 0.35594883 0.61335431 -0.4145793 0.86907148 -330.34629 0 598000 -330.34629 -330.34629 -0.18038194 -1.1038694 -0.33897856 0.90170209 -330.34629 0 598100 -330.34629 -330.34629 1.4426918 0.98514404 1.7149739 1.6279573 -330.34629 0 598200 -330.34629 -330.34629 -0.023247715 -0.13240991 -0.04612295 0.10878971 -330.34629 0 598300 -330.34629 -330.34629 -0.00030544447 0.0062316147 0.00092568404 -0.0080736322 -330.34629 0 598400 -330.34629 -330.34629 -1.8400923e-05 -0.00035356058 -2.9448205e-05 0.00032780602 -330.34629 0 598500 -330.34629 -330.34629 -1.1436944e-08 8.2405494e-09 -3.2625565e-08 -9.9258153e-09 -330.34629 0 598600 -330.34629 -330.34629 3.7322527e-08 -2.9695956e-08 -2.2419284e-08 1.6408282e-07 -330.34629 0 598700 -330.34629 -330.34629 1.1078678e-08 1.2114641e-08 3.3756822e-08 -1.2635428e-08 -330.34629 0 598748 -330.34629 -330.34629 -2.8460499e-10 -2.7739166e-09 -5.1496276e-09 7.0697292e-09 -330.34629 0 Loop time of 1.47767 on 1 procs for 1020 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342645148 -330.346287812 -330.346287812 Force two-norm initial, final = 0.863976 1.15989e-11 Force max component initial, final = 0.796833 8.76046e-12 Final line search alpha, max atom move = 1 8.76046e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 84.57 Neigh | 0.062102 | 0.062102 | 0.062102 | 0.0 | 4.20 Comm | 0.029361 | 0.029361 | 0.029361 | 0.0 | 1.99 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.08 Other | | 0.1351 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 598748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598748 -330.37371 -330.37371 -176.67018 103.5017 -150.23335 -483.27889 -330.37371 0 598800 -330.37591 -330.37591 -7.5958744 -6.7304963 -20.540032 4.4829049 -330.37591 0 598900 -330.37602 -330.37602 -0.39909718 -0.48870151 1.6710382 -2.3796282 -330.37602 0 599000 -330.37602 -330.37602 -0.70956447 1.490725 -0.55507944 -3.0643389 -330.37602 0 599100 -330.37602 -330.37602 0.048122183 -0.0059242289 0.08255393 0.067736847 -330.37602 0 599200 -330.37602 -330.37602 0.0021494986 0.0031616477 0.0024527865 0.00083406175 -330.37602 0 599300 -330.37602 -330.37602 2.5796407e-05 2.120153e-05 3.2199396e-05 2.3988296e-05 -330.37602 0 599400 -330.37602 -330.37602 2.7306504e-09 3.0081662e-08 2.2875025e-08 -4.4764737e-08 -330.37602 0 599454 -330.37602 -330.37602 7.1807649e-09 7.4945237e-09 -1.4878035e-08 2.8925806e-08 -330.37602 0 Loop time of 1.22338 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373710239 -330.376022586 -330.376022586 Force two-norm initial, final = 0.66341 4.50806e-11 Force max component initial, final = 0.598626 3.58353e-11 Final line search alpha, max atom move = 1 3.58353e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93615 | 0.93615 | 0.93615 | 0.0 | 76.52 Neigh | 0.1482 | 0.1482 | 0.1482 | 0.0 | 12.11 Comm | 0.019871 | 0.019871 | 0.019871 | 0.0 | 1.62 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.06 Other | | 0.1182 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 599454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599454 -330.38252 -330.38252 -69.4154 102.15166 -113.61949 -196.77837 -330.38252 0 599500 -330.38307 -330.38307 -5.4136892 -6.2908514 -3.3044814 -6.6457349 -330.38307 0 599600 -330.3831 -330.3831 -0.41227545 0.044002685 -0.62143157 -0.65939746 -330.3831 0 599700 -330.3831 -330.3831 0.37832043 -0.55788572 1.2044086 0.48843843 -330.3831 0 599800 -330.3831 -330.3831 0.24011292 0.66958687 0.27942318 -0.22867127 -330.3831 0 599900 -330.3831 -330.3831 0.050625023 0.081931637 0.24894394 -0.1790005 -330.3831 0 600000 -330.3831 -330.3831 0.010838439 0.010181921 0.012926977 0.0094064205 -330.3831 0 600100 -330.3831 -330.3831 0.0005213235 0.00062156184 0.0010389851 -9.6576444e-05 -330.3831 0 600123 -330.3831 -330.3831 -0.00023687311 -0.00029747687 -0.00024105907 -0.00017208338 -330.3831 0 Loop time of 0.87698 on 1 procs for 669 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 = -330.382523276 -330.383099342 -330.383099342 Force two-norm initial, final = 0.319586 5.74647e-07 Force max component initial, final = 0.243707 3.68319e-07 Final line search alpha, max atom move = 1 3.68319e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71409 | 0.71409 | 0.71409 | 0.0 | 81.43 Neigh | 0.051241 | 0.051241 | 0.051241 | 0.0 | 5.84 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 3.17 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.083 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 600123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600123 -330.36301 -330.36301 144.19898 154.01083 -52.700076 331.2862 -330.36301 0 600200 -330.36412 -330.36412 -6.5736031 -9.9231515 -2.6562531 -7.1414046 -330.36412 0 600300 -330.36414 -330.36414 -0.20371804 0.80054763 -1.3126848 -0.099016959 -330.36414 0 600400 -330.36414 -330.36414 0.30281983 0.32385069 0.26256935 0.32203944 -330.36414 0 600500 -330.36414 -330.36414 0.87692367 1.4872241 0.64209885 0.5014481 -330.36414 0 600600 -330.36414 -330.36414 -0.22285094 0.41851836 -0.54415121 -0.54291997 -330.36414 0 600700 -330.36414 -330.36414 -0.021744367 0.067946269 -0.093382919 -0.03979645 -330.36414 0 600800 -330.36414 -330.36414 0.13482405 0.16483441 0.048225739 0.191412 -330.36414 0 600900 -330.36414 -330.36414 -0.039749961 -0.045323859 -0.037315997 -0.036610026 -330.36414 0 601000 -330.36414 -330.36414 -0.00010871877 -0.00048300599 -0.00019717459 0.00035402426 -330.36414 0 601100 -330.36414 -330.36414 -1.5485993e-06 -8.011733e-06 -7.1235551e-07 4.0782906e-06 -330.36414 0 601200 -330.36414 -330.36414 -8.5211405e-08 6.1693383e-08 -2.4601672e-07 -7.1310881e-08 -330.36414 0 601242 -330.36414 -330.36414 -7.2449235e-08 -1.5770837e-07 1.3222555e-07 -1.9186489e-07 -330.36414 0 Loop time of 1.17719 on 1 procs for 1119 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363008029 -330.36414096 -330.36414096 Force two-norm initial, final = 0.475417 3.52892e-10 Force max component initial, final = 0.410265 2.37591e-10 Final line search alpha, max atom move = 1 2.37591e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95828 | 0.95828 | 0.95828 | 0.0 | 81.40 Neigh | 0.046315 | 0.046315 | 0.046315 | 0.0 | 3.93 Comm | 0.060244 | 0.060244 | 0.060244 | 0.0 | 5.12 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.10 Other | | 0.1109 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 601242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601242 -330.31513 -330.31513 334.85149 176.91106 -0.87392297 828.51734 -330.31513 0 601300 -330.32014 -330.32014 40.639561 45.126315 40.203809 36.588558 -330.32014 0 601400 -330.32022 -330.32022 0.66702388 0.54827674 0.62224538 0.83054953 -330.32022 0 601500 -330.32022 -330.32022 0.087948847 0.060912346 0.037127427 0.16580677 -330.32022 0 601546 -330.32022 -330.32022 0.032550302 0.030669989 -0.011565797 0.078546714 -330.32022 0 Loop time of 0.512196 on 1 procs for 304 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315133084 -330.320221883 -330.320221883 Force two-norm initial, final = 1.08962 0.000117643 Force max component initial, final = 1.02616 9.72677e-05 Final line search alpha, max atom move = 1 9.72677e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38336 | 0.38336 | 0.38336 | 0.0 | 74.85 Neigh | 0.033015 | 0.033015 | 0.033015 | 0.0 | 6.45 Comm | 0.023952 | 0.023952 | 0.023952 | 0.0 | 4.68 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.06 Other | | 0.07148 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 601546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601546 -330.24892 -330.24892 410.322 121.4296 29.951329 1079.5851 -330.24892 0 601600 -330.2568 -330.2568 -1.1255803 -12.959212 -7.9610962 17.543567 -330.2568 0 601700 -330.25699 -330.25699 -0.2746879 -0.18950426 -0.7452811 0.11072165 -330.25699 0 601800 -330.25699 -330.25699 0.23067597 0.23524677 0.25709256 0.19968859 -330.25699 0 601900 -330.25699 -330.25699 6.8845722e-05 0.00018446109 -0.00029532291 0.00031739899 -330.25699 0 602000 -330.25699 -330.25699 -7.2643947e-06 -7.4977387e-06 -1.2501284e-05 -1.7941617e-06 -330.25699 0 602009 -330.25699 -330.25699 7.9397915e-08 1.0470902e-06 1.3038905e-06 -2.1127869e-06 -330.25699 0 Loop time of 0.425318 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.248919838 -330.256988084 -330.256988084 Force two-norm initial, final = 1.39928 7.8956e-09 Force max component initial, final = 1.33744 2.61687e-09 Final line search alpha, max atom move = 1 2.61687e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33545 | 0.33545 | 0.33545 | 0.0 | 78.87 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 8.04 Comm | 0.014343 | 0.014343 | 0.014343 | 0.0 | 3.37 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.04074 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 88 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 : 602009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602009 -330.17245 -330.17245 426.65477 46.371242 44.316944 1189.2761 -330.17245 0 602100 -330.18182 -330.18182 2.7542374 31.934401 -28.6525 4.9808113 -330.18182 0 602200 -330.18186 -330.18186 0.76603353 -0.43692374 1.1537315 1.5812928 -330.18186 0 602300 -330.18186 -330.18186 0.7419143 0.33894662 1.8946628 -0.0078665326 -330.18186 0 602400 -330.18186 -330.18186 -0.064900254 -0.2610663 0.0025833607 0.063782173 -330.18186 0 602500 -330.18186 -330.18186 -0.080723503 -0.14014473 -0.08217465 -0.01985113 -330.18186 0 602600 -330.18186 -330.18186 -0.017494969 -0.030522392 -0.019435244 -0.0025272724 -330.18186 0 602652 -330.18186 -330.18186 -0.026994943 -0.067855864 -0.032085441 0.018956477 -330.18186 0 Loop time of 0.786551 on 1 procs for 643 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.172451432 -330.18185923 -330.18185923 Force two-norm initial, final = 1.53382 9.8221e-05 Force max component initial, final = 1.47376 8.41331e-05 Final line search alpha, max atom move = 1 8.41331e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67595 | 0.67595 | 0.67595 | 0.0 | 85.94 Neigh | 0.031376 | 0.031376 | 0.031376 | 0.0 | 3.99 Comm | 0.029229 | 0.029229 | 0.029229 | 0.0 | 3.72 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.04926 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 602652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602652 -330.09216 -330.09216 416.5288 -15.093192 49.833997 1214.8456 -330.09216 0 602700 -330.10147 -330.10147 -63.553921 42.359254 -154.96102 -78.059994 -330.10147 0 602800 -330.10165 -330.10165 1.4534787 1.9145518 1.1570909 1.2887935 -330.10165 0 602900 -330.10165 -330.10165 0.2023311 -0.36347376 0.59934351 0.37112355 -330.10165 0 603000 -330.10165 -330.10165 0.0046980594 0.078305281 -0.0013974394 -0.062813664 -330.10165 0 603100 -330.10165 -330.10165 0.030295086 0.029921059 0.029591373 0.031372827 -330.10165 0 603200 -330.10165 -330.10165 0.0006650148 0.00014081856 0.0047770831 -0.0029228573 -330.10165 0 603300 -330.10165 -330.10165 0.00012539885 -0.00089348513 0.00083059684 0.00043908485 -330.10165 0 603400 -330.10165 -330.10165 -3.0158087e-06 -1.1063258e-05 4.9325136e-06 -2.9166821e-06 -330.10165 0 603424 -330.10165 -330.10165 -1.5036322e-06 -8.287472e-07 -1.8673409e-06 -1.8148086e-06 -330.10165 0 Loop time of 0.928493 on 1 procs for 772 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.092155003 -330.101652934 -330.101652934 Force two-norm initial, final = 1.56521 3.39297e-09 Force max component initial, final = 1.5059 2.31536e-09 Final line search alpha, max atom move = 1 2.31536e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6922 | 0.6922 | 0.6922 | 0.0 | 74.55 Neigh | 0.11052 | 0.11052 | 0.11052 | 0.0 | 11.90 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 2.23 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.1041 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603424 -330.01337 -330.01337 396.94745 -47.590062 52.91537 1185.517 -330.01337 0 603500 -330.02202 -330.02202 -26.012427 1.6119397 -37.619722 -42.029499 -330.02202 0 603600 -330.02214 -330.02214 -0.50896116 0.38249205 -1.5188448 -0.3905307 -330.02214 0 603700 -330.02214 -330.02214 -0.55808949 0.49166442 -0.31911597 -1.8468169 -330.02214 0 603800 -330.02214 -330.02214 0.024272171 -0.053500719 -0.024534644 0.15085188 -330.02214 0 603900 -330.02214 -330.02214 0.0007248756 -0.002843024 0.0031215288 0.001896122 -330.02214 0 603972 -330.02214 -330.02214 3.5472239e-05 -2.4135975e-05 3.2308005e-05 9.8244686e-05 -330.02214 0 Loop time of 0.470145 on 1 procs for 548 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 = -330.013365903 -330.022136234 -330.022136234 Force two-norm initial, final = 1.52741 1.4021e-07 Force max component initial, final = 1.46999 1.21794e-07 Final line search alpha, max atom move = 1 1.21794e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36825 | 0.36825 | 0.36825 | 0.0 | 78.33 Neigh | 0.041424 | 0.041424 | 0.041424 | 0.0 | 8.81 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 3.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04397 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 603972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603972 -329.99228 -329.99228 136.06325 46.296884 -38.834709 400.72758 -329.99228 0 604000 -329.99322 -329.99322 -10.792506 -17.032142 -3.7206022 -11.624774 -329.99322 0 604100 -329.99328 -329.99328 -0.33043054 6.3416721 -6.6899377 -0.64302601 -329.99328 0 604200 -329.99329 -329.99329 -0.061723403 0.055643709 -0.24405439 0.0032404717 -329.99329 0 604300 -329.99329 -329.99329 -0.31531352 -0.34139944 -0.1221967 -0.4823444 -329.99329 0 604400 -329.99329 -329.99329 0.00060344846 0.009624127 -0.0078423003 2.8518686e-05 -329.99329 0 604500 -329.99329 -329.99329 0.00018197411 0.0016851433 -0.00025463896 -0.000884582 -329.99329 0 604510 -329.99329 -329.99329 -2.2319237e-05 -0.00069198404 -0.00013119463 0.00075622096 -329.99329 0 Loop time of 0.944944 on 1 procs for 538 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.992277989 -329.993286428 -329.993286428 Force two-norm initial, final = 0.519773 2.13275e-06 Force max component initial, final = 0.497035 9.37904e-07 Final line search alpha, max atom move = 1 9.37904e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77518 | 0.77518 | 0.77518 | 0.0 | 82.03 Neigh | 0.040945 | 0.040945 | 0.040945 | 0.0 | 4.33 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 1.65 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.1125 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 604510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604510 -329.91018 -329.91018 385.61785 -40.753637 53.826178 1143.781 -329.91018 0 604600 -329.918 -329.918 10.464894 9.221635 14.919326 7.2537204 -329.918 0 604700 -329.91802 -329.91802 0.90451798 1.6548875 1.1166151 -0.057948664 -329.91802 0 604800 -329.91802 -329.91802 1.2550408 0.62416494 0.91264978 2.2283078 -329.91802 0 604900 -329.91802 -329.91802 -0.083017207 0.0072189282 -0.074025145 -0.1822454 -329.91802 0 605000 -329.91802 -329.91802 0.027965504 0.035368052 -0.058775058 0.10730352 -329.91802 0 605100 -329.91802 -329.91802 0.012626335 0.0035729809 0.016265289 0.018040735 -329.91802 0 605136 -329.91802 -329.91802 0.00070776641 0.0012773785 0.0015296932 -0.00068377246 -329.91802 0 Loop time of 1.15684 on 1 procs for 626 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.91018413 -329.918023383 -329.918023383 Force two-norm initial, final = 1.47171 5.03878e-06 Force max component initial, final = 1.41883 1.89807e-06 Final line search alpha, max atom move = 1 1.89807e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92335 | 0.92335 | 0.92335 | 0.0 | 79.82 Neigh | 0.062927 | 0.062927 | 0.062927 | 0.0 | 5.44 Comm | 0.034961 | 0.034961 | 0.034961 | 0.0 | 3.02 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1347 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605136 -329.84581 -329.84581 341.02681 -46.129718 48.638677 1020.5715 -329.84581 0 605200 -329.85185 -329.85185 -1.5633966 -0.92567314 0.3068893 -4.0714058 -329.85185 0 605300 -329.85192 -329.85192 0.55048621 0.18881141 0.67878919 0.78385803 -329.85192 0 605400 -329.85192 -329.85192 -0.10757505 -0.028481382 -0.13777873 -0.15646504 -329.85192 0 605500 -329.85192 -329.85192 0.00043251041 0.0042864287 -0.00075707492 -0.0022318226 -329.85192 0 605600 -329.85192 -329.85192 -9.3101074e-06 -0.00026867136 0.00016268554 7.8055493e-05 -329.85192 0 605635 -329.85192 -329.85192 1.1489843e-05 7.9900517e-05 7.93004e-05 -0.00012473139 -329.85192 0 Loop time of 0.638248 on 1 procs for 499 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.84581132 -329.851923529 -329.851923529 Force two-norm initial, final = 1.31277 2.08898e-07 Force max component initial, final = 1.26638 1.54754e-07 Final line search alpha, max atom move = 1 1.54754e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50844 | 0.50844 | 0.50844 | 0.0 | 79.66 Neigh | 0.051701 | 0.051701 | 0.051701 | 0.0 | 8.10 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 2.43 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.06195 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 605635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605635 -329.79155 -329.79155 282.90795 -57.382671 37.031164 869.07536 -329.79155 0 605700 -329.79586 -329.79586 -4.2881881 -7.9623595 14.678202 -19.580407 -329.79586 0 605800 -329.79592 -329.79592 1.1903251 1.2172454 0.32445386 2.029276 -329.79592 0 605900 -329.79592 -329.79592 0.25859686 0.4369434 0.092399152 0.24644802 -329.79592 0 606000 -329.79592 -329.79592 -0.2442609 -0.24593129 -0.30010847 -0.18674294 -329.79592 0 606100 -329.79592 -329.79592 0.41491614 0.7641126 0.23669502 0.24394081 -329.79592 0 606200 -329.79592 -329.79592 0.009144088 0.012502894 0.0088399562 0.0060894138 -329.79592 0 606300 -329.79592 -329.79592 0.030131692 -0.0013596419 0.043818788 0.047935929 -329.79592 0 606400 -329.79592 -329.79592 0.00022809291 0.0025810611 -0.0023792411 0.00048245866 -329.79592 0 606500 -329.79592 -329.79592 -1.2289837e-08 -1.9976118e-08 -1.2030415e-08 -4.862978e-09 -329.79592 0 606520 -329.79592 -329.79592 -8.135803e-09 -2.0151799e-08 -1.2089581e-08 7.8339704e-09 -329.79592 0 Loop time of 0.816286 on 1 procs for 885 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 = -329.791554606 -329.795921783 -329.795921783 Force two-norm initial, final = 1.11832 3.72061e-11 Force max component initial, final = 1.07871 2.50219e-11 Final line search alpha, max atom move = 1 2.50219e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65653 | 0.65653 | 0.65653 | 0.0 | 80.43 Neigh | 0.052971 | 0.052971 | 0.052971 | 0.0 | 6.49 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 3.12 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.12 Other | | 0.08013 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 606520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606520 -329.74716 -329.74716 222.63972 -61.733936 25.086121 704.56699 -329.74716 0 606600 -329.74999 -329.74999 -2.1296616 0.50805673 -2.2202337 -4.6768078 -329.74999 0 606700 -329.75001 -329.75001 0.070820334 0.49304087 2.4466306 -2.7272105 -329.75001 0 606800 -329.75001 -329.75001 0.77776609 1.1466571 -0.45926019 1.6459014 -329.75001 0 606900 -329.75001 -329.75001 0.10101244 0.06297847 0.058496174 0.18156266 -329.75001 0 607000 -329.75001 -329.75001 0.0001862709 -4.1188112e-06 -0.0017224545 0.002285386 -329.75001 0 607100 -329.75001 -329.75001 1.0040617e-06 -1.7279558e-06 4.850587e-07 4.2550823e-06 -329.75001 0 607103 -329.75001 -329.75001 3.6582974e-06 -4.6825696e-07 -1.0991473e-06 1.2542297e-05 -329.75001 0 Loop time of 0.88552 on 1 procs for 583 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.747161627 -329.750010892 -329.750010892 Force two-norm initial, final = 0.907549 1.94534e-08 Force max component initial, final = 0.874725 1.55699e-08 Final line search alpha, max atom move = 1 1.55699e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76591 | 0.76591 | 0.76591 | 0.0 | 86.49 Neigh | 0.048859 | 0.048859 | 0.048859 | 0.0 | 5.52 Comm | 0.017661 | 0.017661 | 0.017661 | 0.0 | 1.99 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Other | | 0.05229 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607103 -329.71247 -329.71247 169.71815 -45.86563 16.287786 538.73229 -329.71247 0 607200 -329.71414 -329.71414 1.4092776 7.2086813 13.361326 -16.342175 -329.71414 0 607300 -329.71414 -329.71414 0.16001723 0.045314989 0.28969271 0.14504398 -329.71414 0 607400 -329.71414 -329.71414 -0.2677676 -0.31169562 -0.10512115 -0.38648604 -329.71414 0 607500 -329.71414 -329.71414 0.044814745 0.012640234 0.065920012 0.055883988 -329.71414 0 607600 -329.71414 -329.71414 0.0053957162 0.010568575 0.015559672 -0.0099410993 -329.71414 0 607700 -329.71414 -329.71414 0.0068955768 0.077507904 -0.052556202 -0.0042649721 -329.71414 0 607800 -329.71414 -329.71414 0.0049810872 -0.017435483 0.0032345408 0.029144204 -329.71414 0 607900 -329.71414 -329.71414 0.002682181 0.002785514 0.0029032287 0.0023578004 -329.71414 0 608000 -329.71414 -329.71414 7.8231344e-07 5.8172939e-06 -5.7575828e-06 2.2872293e-06 -329.71414 0 608083 -329.71414 -329.71414 -2.753154e-08 -2.0570378e-08 -2.1627904e-08 -4.0396338e-08 -329.71414 0 Loop time of 1.09042 on 1 procs for 980 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.712474436 -329.71414281 -329.71414281 Force two-norm initial, final = 0.693669 7.58316e-11 Force max component initial, final = 0.668967 5.01584e-11 Final line search alpha, max atom move = 1 5.01584e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90865 | 0.90865 | 0.90865 | 0.0 | 83.33 Neigh | 0.026189 | 0.026189 | 0.026189 | 0.0 | 2.40 Comm | 0.039911 | 0.039911 | 0.039911 | 0.0 | 3.66 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.03 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.11 Other | | 0.1142 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 608083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608083 -329.68787 -329.68787 124.06342 -13.094935 10.236783 375.0484 -329.68787 0 608100 -329.6886 -329.6886 67.350714 78.250847 87.453871 36.347425 -329.6886 0 608200 -329.68868 -329.68868 -0.52649006 -0.88806543 -4.7964393 4.1050346 -329.68868 0 608300 -329.68869 -329.68869 0.42374737 0.31905505 0.30749615 0.64469091 -329.68869 0 608400 -329.68869 -329.68869 0.063403077 0.059501681 0.087103816 0.043603734 -329.68869 0 608500 -329.68869 -329.68869 0.00016056501 0.00017313432 0.00017229621 0.0001362645 -329.68869 0 608600 -329.68869 -329.68869 7.7744883e-07 6.5382785e-07 9.2949978e-07 7.4901885e-07 -329.68869 0 608700 -329.68869 -329.68869 4.5850701e-09 -5.4344916e-09 4.8474227e-09 1.4342279e-08 -329.68869 0 608702 -329.68869 -329.68869 2.7148433e-09 7.5297083e-09 1.8591551e-09 -1.2443334e-09 -329.68869 0 Loop time of 0.757221 on 1 procs for 619 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.687865374 -329.68868547 -329.68868547 Force two-norm initial, final = 0.481668 1.43288e-11 Force max component initial, final = 0.465782 9.3526e-12 Final line search alpha, max atom move = 1 9.3526e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64145 | 0.64145 | 0.64145 | 0.0 | 84.71 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 3.31 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 4.09 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.10 Other | | 0.05883 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 608702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608702 -329.67406 -329.67406 75.114988 11.14193 5.2761787 208.92685 -329.67406 0 608800 -329.67433 -329.67433 0.32909727 0.29588051 0.35527092 0.33614037 -329.67433 0 608900 -329.67433 -329.67433 0.37790509 0.27085974 0.32735558 0.53549995 -329.67433 0 609000 -329.67433 -329.67433 0.28513751 0.47888802 0.66265636 -0.28613185 -329.67433 0 609100 -329.67433 -329.67433 0.030475848 -0.27844519 0.23268623 0.1371865 -329.67433 0 609200 -329.67433 -329.67433 9.3823716e-05 -0.00025241805 0.00065583263 -0.00012194343 -329.67433 0 609300 -329.67433 -329.67433 1.8111679e-05 0.00038071322 -5.0509668e-05 -0.00027586851 -329.67433 0 609400 -329.67433 -329.67433 3.1551964e-08 2.1466124e-07 9.5935486e-08 -2.1594083e-07 -329.67433 0 609500 -329.67433 -329.67433 3.4567927e-07 3.4055066e-07 3.5217777e-07 3.4430938e-07 -329.67433 0 609553 -329.67433 -329.67433 1.4479188e-09 2.7685016e-10 1.3417285e-09 2.7251777e-09 -329.67433 0 Loop time of 1.10968 on 1 procs for 851 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.674064846 -329.674332463 -329.674332463 Force two-norm initial, final = 0.268884 7.2434e-12 Force max component initial, final = 0.2595 3.38481e-12 Final line search alpha, max atom move = 1 3.38481e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92108 | 0.92108 | 0.92108 | 0.0 | 83.00 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 1.74 Comm | 0.050808 | 0.050808 | 0.050808 | 0.0 | 4.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.1173 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 46 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 : 609553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609553 -329.67159 -329.67159 14.176451 5.1092872 0.52595007 36.894115 -329.67159 0 609600 -329.67161 -329.67161 0.19107286 0.12365336 0.66352877 -0.21396355 -329.67161 0 609700 -329.67161 -329.67161 -0.23757112 -0.27823498 -0.13649057 -0.2979878 -329.67161 0 609800 -329.67161 -329.67161 -0.1648731 -0.017756752 -0.25040304 -0.22645952 -329.67161 0 609900 -329.67161 -329.67161 -0.015565396 -0.0073095061 -0.027694883 -0.011691798 -329.67161 0 610000 -329.67161 -329.67161 -0.0014292265 0.0055043602 -0.0031165552 -0.0066754844 -329.67161 0 610100 -329.67161 -329.67161 3.2905253e-05 0.00013516115 -5.6281548e-06 -3.0817233e-05 -329.67161 0 610200 -329.67161 -329.67161 3.5406691e-06 -2.1945591e-06 4.1068874e-06 8.7096789e-06 -329.67161 0 610300 -329.67161 -329.67161 1.7050546e-07 1.4730076e-07 1.5522827e-07 2.0898734e-07 -329.67161 0 610368 -329.67161 -329.67161 1.0670138e-09 5.1156103e-10 4.873476e-09 -2.1839957e-09 -329.67161 0 Loop time of 0.658509 on 1 procs for 815 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671587208 -329.671609287 -329.671609287 Force two-norm initial, final = 0.050283 7.58375e-12 Force max component initial, final = 0.0458279 6.05367e-12 Final line search alpha, max atom move = 1 6.05367e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 84.38 Neigh | 0.023236 | 0.023236 | 0.023236 | 0.0 | 3.53 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 2.88 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.11 Other | | 0.05976 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 18 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 : 610368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610368 -329.68048 -329.68048 -48.956885 -10.643397 -3.8815872 -132.34567 -329.68048 0 610400 -329.68059 -329.68059 -6.3612243 -10.704755 -2.3019476 -6.0769705 -329.68059 0 610500 -329.6806 -329.6806 0.02921266 -0.59329926 0.37864819 0.30228904 -329.6806 0 610600 -329.6806 -329.6806 0.6655045 0.59355306 0.36117327 1.0417872 -329.6806 0 610700 -329.6806 -329.6806 -0.04766911 0.19144504 -0.22747762 -0.10697475 -329.6806 0 610800 -329.6806 -329.6806 0.012013422 0.1776589 -0.051746929 -0.089871704 -329.6806 0 610900 -329.6806 -329.6806 -0.00080583185 -0.00094688989 0.00023007736 -0.001700683 -329.6806 0 611000 -329.6806 -329.6806 1.4805917e-06 -1.0137331e-05 2.5575997e-05 -1.0996891e-05 -329.6806 0 611088 -329.6806 -329.6806 6.251773e-06 5.3839389e-06 7.4571235e-06 5.9142566e-06 -329.6806 0 Loop time of 0.671368 on 1 procs for 720 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.680480627 -329.680598716 -329.680598716 Force two-norm initial, final = 0.170995 1.36391e-08 Force max component initial, final = 0.164395 9.26245e-09 Final line search alpha, max atom move = 1 9.26245e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58994 | 0.58994 | 0.58994 | 0.0 | 87.87 Neigh | 0.0059671 | 0.0059671 | 0.0059671 | 0.0 | 0.89 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.22 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.09 Other | | 0.05982 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 611088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611088 -329.7004 -329.7004 -98.70038 -1.0762318 -7.6080612 -287.41685 -329.7004 0 611100 -329.70087 -329.70087 -39.07367 -57.784569 -17.014046 -42.422396 -329.70087 0 611200 -329.70092 -329.70092 0.27714579 -2.4254487 -0.21064137 3.4675274 -329.70092 0 611300 -329.70092 -329.70092 -0.89030603 -1.0946516 -1.2542118 -0.32205466 -329.70092 0 611400 -329.70092 -329.70092 -0.012597917 0.060858514 0.00077503696 -0.099427303 -329.70092 0 611500 -329.70092 -329.70092 0.076707566 0.060429231 0.067821226 0.10187224 -329.70092 0 611600 -329.70092 -329.70092 -7.3568243e-05 -0.0013547693 -0.00025526196 0.0013893265 -329.70092 0 611700 -329.70092 -329.70092 -5.696577e-06 -5.2459016e-05 3.2050197e-05 3.3190879e-06 -329.70092 0 611800 -329.70092 -329.70092 7.0542523e-07 3.1786676e-07 2.4922074e-07 1.5491882e-06 -329.70092 0 611882 -329.70092 -329.70092 -1.0075016e-07 5.0583476e-09 -3.0377572e-07 -3.5331252e-09 -329.70092 0 Loop time of 0.587905 on 1 procs for 794 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.700403419 -329.700922767 -329.700922767 Force two-norm initial, final = 0.369179 3.78244e-10 Force max component initial, final = 0.357002 3.77283e-10 Final line search alpha, max atom move = 1 3.77283e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48071 | 0.48071 | 0.48071 | 0.0 | 81.77 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.89 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 2.99 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.11 Other | | 0.06597 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611882 -329.73071 -329.73071 -137.29436 29.373678 -11.184689 -430.07208 -329.73071 0 611900 -329.73177 -329.73177 30.496155 28.970309 53.151507 9.3666507 -329.73177 0 612000 -329.73188 -329.73188 -2.7067348 -4.3606508 -0.50427875 -3.2552749 -329.73188 0 612100 -329.73188 -329.73188 -0.21677853 -0.26014037 -0.032120666 -0.35807456 -329.73188 0 612200 -329.73188 -329.73188 -0.13641153 -0.058546324 -0.075777724 -0.27491054 -329.73188 0 612300 -329.73188 -329.73188 0.086189799 -0.087798472 0.18320428 0.16316359 -329.73188 0 612400 -329.73188 -329.73188 -0.0039914115 -0.006998464 -0.015848474 0.010872703 -329.73188 0 612500 -329.73188 -329.73188 1.4033095e-05 3.253145e-05 0.00028509255 -0.00027552471 -329.73188 0 612600 -329.73188 -329.73188 0.0002122385 0.00036459938 0.00034431211 -7.2196005e-05 -329.73188 0 612700 -329.73188 -329.73188 2.2508686e-07 9.0509514e-09 -5.146175e-08 7.1767139e-07 -329.73188 0 612800 -329.73188 -329.73188 4.4525585e-08 6.649824e-08 2.7357236e-08 3.972128e-08 -329.73188 0 612857 -329.73188 -329.73188 1.3004601e-09 -1.9638804e-09 -1.6191309e-09 7.4843915e-09 -329.73188 0 Loop time of 1.0261 on 1 procs for 975 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.730708616 -329.731884341 -329.731884341 Force two-norm initial, final = 0.553402 1.15171e-11 Force max component initial, final = 0.534147 9.29605e-12 Final line search alpha, max atom move = 1 9.29605e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83048 | 0.83048 | 0.83048 | 0.0 | 80.94 Neigh | 0.021233 | 0.021233 | 0.021233 | 0.0 | 2.07 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 2.10 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.08 Other | | 0.1518 | | | 14.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 612857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612857 -329.77088 -329.77088 -178.39547 51.288196 -16.372995 -570.1016 -329.77088 0 612900 -329.77291 -329.77291 35.025523 57.520295 20.977756 26.578517 -329.77291 0 613000 -329.77299 -329.77299 -1.7193822 -3.019347 -1.394283 -0.74451649 -329.77299 0 613100 -329.77299 -329.77299 0.14343628 1.0111154 1.4983702 -2.0791768 -329.77299 0 613200 -329.77299 -329.77299 0.0018552212 -0.01343381 0.026874572 -0.0078750985 -329.77299 0 613300 -329.77299 -329.77299 -1.5357715e-05 0.0002229521 -0.00015325539 -0.00011576985 -329.77299 0 613400 -329.77299 -329.77299 1.7232792e-06 2.2649548e-06 -1.4721546e-06 4.3770374e-06 -329.77299 0 613483 -329.77299 -329.77299 -4.1424741e-08 -5.6428337e-08 -2.9270163e-08 -3.8575722e-08 -329.77299 0 Loop time of 0.888312 on 1 procs for 626 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 = -329.770878866 -329.772987574 -329.772987574 Force two-norm initial, final = 0.734579 9.94279e-11 Force max component initial, final = 0.707973 7.00571e-11 Final line search alpha, max atom move = 1 7.00571e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78089 | 0.78089 | 0.78089 | 0.0 | 87.91 Neigh | 0.031946 | 0.031946 | 0.031946 | 0.0 | 3.60 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 3.51 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.04363 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 613483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613483 -329.82097 -329.82097 -228.79899 50.479645 -24.929446 -711.94717 -329.82097 0 613500 -329.82398 -329.82398 -3.1300611 -10.398984 28.363839 -27.355038 -329.82398 0 613600 -329.82433 -329.82433 -0.78056556 -3.8617005 -2.6310565 4.1510603 -329.82433 0 613700 -329.82433 -329.82433 -0.64413329 -0.55127893 -1.2985929 -0.082528009 -329.82433 0 613800 -329.82433 -329.82433 -0.12914132 -0.21912964 0.034828898 -0.20312322 -329.82433 0 613900 -329.82433 -329.82433 0.20812365 0.35458572 0.068180719 0.2016045 -329.82433 0 614000 -329.82433 -329.82433 0.01667573 0.0024431695 -0.036055645 0.083639664 -329.82433 0 614100 -329.82433 -329.82433 -0.0056851277 0.048297944 -0.042597117 -0.02275621 -329.82433 0 614200 -329.82433 -329.82433 0.012375616 -0.068302968 0.13293011 -0.027500289 -329.82433 0 614300 -329.82433 -329.82433 7.213196e-05 0.00011810156 -3.0203668e-05 0.00012849799 -329.82433 0 614348 -329.82433 -329.82433 -2.7842539e-05 -2.749806e-05 -1.8682229e-05 -3.7347329e-05 -329.82433 0 Loop time of 1.36637 on 1 procs for 865 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 = -329.820969236 -329.824333695 -329.824333695 Force two-norm initial, final = 0.91587 7.38219e-08 Force max component initial, final = 0.883976 4.63764e-08 Final line search alpha, max atom move = 1 4.63764e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 84.01 Neigh | 0.066068 | 0.066068 | 0.066068 | 0.0 | 4.84 Comm | 0.032534 | 0.032534 | 0.032534 | 0.0 | 2.38 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.06 Other | | 0.1189 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 614348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614348 -329.88152 -329.88152 -283.6198 34.915478 -36.192939 -849.58193 -329.88152 0 614400 -329.88629 -329.88629 -21.219813 -4.4105538 -20.778091 -38.470795 -329.88629 0 614500 -329.88643 -329.88643 -0.65964135 -3.8827821 1.8406251 0.063232972 -329.88643 0 614600 -329.88643 -329.88643 1.3913141 0.12516995 2.7327857 1.3159867 -329.88643 0 614700 -329.88643 -329.88643 0.12568079 -0.79071414 0.61785329 0.54990321 -329.88643 0 614800 -329.88643 -329.88643 0.32261856 0.032594385 0.90504905 0.030212253 -329.88643 0 614900 -329.88643 -329.88643 0.0018313241 -0.069921195 0.14164691 -0.066231742 -329.88643 0 615000 -329.88643 -329.88643 0.0014582995 0.0045102111 0.015325181 -0.015460494 -329.88643 0 615100 -329.88643 -329.88643 -0.0015796523 -0.00010006397 0.01685779 -0.021496683 -329.88643 0 615200 -329.88643 -329.88643 -1.3971765e-08 -6.0159932e-07 -6.676995e-07 1.2273835e-06 -329.88643 0 615300 -329.88643 -329.88643 -8.4168038e-08 -5.9082001e-08 -5.9908063e-08 -1.3351405e-07 -329.88643 0 615302 -329.88643 -329.88643 1.1927142e-08 1.4219556e-08 1.3803369e-08 7.7585006e-09 -329.88643 0 Loop time of 0.863191 on 1 procs for 954 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 = -329.881517692 -329.886430339 -329.886430339 Force two-norm initial, final = 1.09124 3.11327e-11 Force max component initial, final = 1.05464 1.76446e-11 Final line search alpha, max atom move = 1 1.76446e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66644 | 0.66644 | 0.66644 | 0.0 | 77.21 Neigh | 0.083353 | 0.083353 | 0.083353 | 0.0 | 9.66 Comm | 0.036902 | 0.036902 | 0.036902 | 0.0 | 4.28 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.03 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.12 Other | | 0.0752 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 615302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615302 -329.95278 -329.95278 -329.09951 23.114347 -45.170694 -965.24219 -329.95278 0 615400 -329.9593 -329.9593 4.6582747 3.9961302 9.219161 0.75953283 -329.9593 0 615500 -329.95932 -329.95932 0.26309142 -1.4447364 -3.8117384 6.045749 -329.95932 0 615600 -329.95932 -329.95932 0.20644122 0.40221275 0.24898142 -0.03187052 -329.95932 0 615700 -329.95932 -329.95932 0.34754591 0.45232593 0.096856534 0.49345527 -329.95932 0 615800 -329.95932 -329.95932 0.0052497995 0.0075746349 -0.0023594506 0.010534214 -329.95932 0 615900 -329.95932 -329.95932 0.00038804675 0.00025944956 0.00053134802 0.00037334267 -329.95932 0 615911 -329.95932 -329.95932 -0.00013026517 -7.2138732e-05 -0.00018210486 -0.00013655193 -329.95932 0 Loop time of 0.707637 on 1 procs for 609 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.952781499 -329.959320128 -329.959320128 Force two-norm initial, final = 1.23959 2.97468e-07 Force max component initial, final = 1.19789 2.2593e-07 Final line search alpha, max atom move = 1 2.2593e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52103 | 0.52103 | 0.52103 | 0.0 | 73.63 Neigh | 0.1079 | 0.1079 | 0.1079 | 0.0 | 15.25 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 2.34 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.06142 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 92 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 : 615911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615911 -330.03345 -330.03345 -354.10603 22.981623 -47.135547 -1038.1642 -330.03345 0 616000 -330.0413 -330.0413 34.759357 63.002236 30.106761 11.169073 -330.0413 0 616100 -330.04134 -330.04134 -2.052069 -6.4407284 -0.30744668 0.5919682 -330.04134 0 616200 -330.04134 -330.04134 -0.038725811 -0.08540498 -0.48651309 0.45574064 -330.04134 0 616300 -330.04134 -330.04134 -0.02174309 0.097930177 -0.029593846 -0.1335656 -330.04134 0 616400 -330.04134 -330.04134 -0.039175061 -0.044343623 0.037039739 -0.1102213 -330.04134 0 616500 -330.04134 -330.04134 -0.036948923 -0.051254382 -0.021641382 -0.037951004 -330.04134 0 616600 -330.04134 -330.04134 -0.0036882873 -0.00072214266 -0.0066161694 -0.0037265498 -330.04134 0 616700 -330.04134 -330.04134 -7.583496e-06 0.0001883521 0.00021148043 -0.00042258301 -330.04134 0 Loop time of 1.01356 on 1 procs for 789 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033445648 -330.041339544 -330.041339544 Force two-norm initial, final = 1.33435 6.37885e-07 Force max component initial, final = 1.28799 5.24373e-07 Final line search alpha, max atom move = 1 5.24373e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84174 | 0.84174 | 0.84174 | 0.0 | 83.05 Neigh | 0.064515 | 0.064515 | 0.064515 | 0.0 | 6.37 Comm | 0.049475 | 0.049475 | 0.049475 | 0.0 | 4.88 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.07 Other | | 0.05693 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 124 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 : 616700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616700 -330.11992 -330.11992 -362.27927 17.669985 -43.927401 -1060.5804 -330.11992 0 616800 -330.1286 -330.1286 2.221598 -2.4248995 0.021674448 9.068019 -330.1286 0 616900 -330.12866 -330.12866 0.86850462 1.1281303 -1.4100938 2.8874773 -330.12866 0 617000 -330.12866 -330.12866 -0.028089311 -0.43470006 0.99623007 -0.64579795 -330.12866 0 617100 -330.12866 -330.12866 -0.76124742 -0.63290313 -0.69005963 -0.96077951 -330.12866 0 617200 -330.12866 -330.12866 0.023958692 0.09548254 -0.083039624 0.059433158 -330.12866 0 617300 -330.12866 -330.12866 0.00091012405 -0.0054753741 0.010181928 -0.0019761813 -330.12866 0 617400 -330.12866 -330.12866 -0.0010869677 -0.00011364372 -0.0025803747 -0.00056688472 -330.12866 0 617500 -330.12866 -330.12866 -4.9688412e-08 8.4467089e-08 2.1481722e-07 -4.4834955e-07 -330.12866 0 617523 -330.12866 -330.12866 -2.6309359e-09 2.6272739e-09 -2.2156817e-09 -8.3043999e-09 -330.12866 0 Loop time of 0.673683 on 1 procs for 823 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 = -330.119924753 -330.128661031 -330.128661031 Force two-norm initial, final = 1.36503 1.69496e-10 Force max component initial, final = 1.31538 5.2528e-11 Final line search alpha, max atom move = 1 5.2528e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53476 | 0.53476 | 0.53476 | 0.0 | 79.38 Neigh | 0.040642 | 0.040642 | 0.040642 | 0.0 | 6.03 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 3.11 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.11 Other | | 0.07646 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 617523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617523 -330.20691 -330.20691 -360.67125 -9.8047691 -38.317764 -1033.8912 -330.20691 0 617600 -330.21572 -330.21572 16.973815 43.413867 31.306124 -23.798545 -330.21572 0 617700 -330.21583 -330.21583 -4.279544 -4.2202618 -7.949266 -0.66910426 -330.21583 0 617800 -330.21584 -330.21584 1.512315 0.38876375 2.7308314 1.41735 -330.21584 0 617900 -330.21584 -330.21584 0.30510256 0.34929035 0.24094595 0.32507137 -330.21584 0 618000 -330.21584 -330.21584 0.35365978 0.3149934 0.57048066 0.17550528 -330.21584 0 618100 -330.21584 -330.21584 0.047042105 0.10909846 -0.035225655 0.067253509 -330.21584 0 618200 -330.21584 -330.21584 0.013883298 -0.01425742 0.0043165947 0.05159072 -330.21584 0 618300 -330.21584 -330.21584 4.9303437e-05 -0.00083204734 0.00026103847 0.00071891918 -330.21584 0 618400 -330.21584 -330.21584 1.0380727e-05 1.0442044e-05 1.0528359e-05 1.0171777e-05 -330.21584 0 618500 -330.21584 -330.21584 -7.9465868e-08 -5.4144739e-08 -1.1074951e-07 -7.3503351e-08 -330.21584 0 618582 -330.21584 -330.21584 4.4985596e-08 7.4561847e-08 -7.795248e-09 6.819019e-08 -330.21584 0 Loop time of 1.57978 on 1 procs for 1059 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206914073 -330.215835985 -330.215835985 Force two-norm initial, final = 1.33284 1.2592e-10 Force max component initial, final = 1.28187 9.23938e-11 Final line search alpha, max atom move = 1 9.23938e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 83.78 Neigh | 0.098081 | 0.098081 | 0.098081 | 0.0 | 6.21 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 3.79 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.07 Other | | 0.09688 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 121 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 : 618582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618582 -330.28807 -330.28807 -344.81386 -56.105203 -27.848223 -950.48817 -330.28807 0 618600 -330.2955 -330.2955 12.356382 -77.617593 39.831399 74.855342 -330.2955 0 618700 -330.29626 -330.29626 -10.493832 -6.3705314 2.5449644 -27.655928 -330.29626 0 618800 -330.29627 -330.29627 0.20150835 0.20909742 0.28769278 0.10773486 -330.29627 0 618900 -330.29627 -330.29627 -0.002345105 -0.034886601 -0.02465687 0.052508155 -330.29627 0 618983 -330.29627 -330.29627 -2.209477e-05 0.00084803691 -0.00094523165 3.0910431e-05 -330.29627 0 Loop time of 0.339552 on 1 procs for 401 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 = -330.288070526 -330.296270942 -330.296270942 Force two-norm initial, final = 1.229 1.96084e-06 Force max component initial, final = 1.1781 1.17122e-06 Final line search alpha, max atom move = 1 1.17122e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26115 | 0.26115 | 0.26115 | 0.0 | 76.91 Neigh | 0.036595 | 0.036595 | 0.036595 | 0.0 | 10.78 Comm | 0.011581 | 0.011581 | 0.011581 | 0.0 | 3.41 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.12 Other | | 0.02977 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 618983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618983 -330.35612 -330.35612 -296.92329 -100.93468 -5.3277462 -784.50746 -330.35612 0 619000 -330.36168 -330.36168 -96.011261 -31.527006 -228.34694 -28.159835 -330.36168 0 619100 -330.36234 -330.36234 3.6959626 -2.3327952 7.0071378 6.4135452 -330.36234 0 619200 -330.36235 -330.36235 -0.44757066 0.58204653 -1.0151056 -0.90965291 -330.36235 0 619300 -330.36235 -330.36235 -0.35305449 -0.36004818 0.061849258 -0.76096456 -330.36235 0 619400 -330.36235 -330.36235 -0.039510323 -0.045167975 -0.38677278 0.31340978 -330.36235 0 619500 -330.36235 -330.36235 0.03010581 0.041978843 -0.056286294 0.10462488 -330.36235 0 619600 -330.36235 -330.36235 0.014420885 -0.01005976 0.0030317152 0.050290699 -330.36235 0 619700 -330.36235 -330.36235 -0.0082081834 -0.0067921987 -0.0067970547 -0.011035297 -330.36235 0 619800 -330.36235 -330.36235 2.2275376e-07 1.6526167e-06 2.0358873e-06 -3.0202427e-06 -330.36235 0 619900 -330.36235 -330.36235 1.0001166e-08 7.3539196e-08 -7.4851276e-08 3.1315577e-08 -330.36235 0 619933 -330.36235 -330.36235 1.2374051e-09 1.2558865e-09 -1.7062055e-09 4.1625342e-09 -330.36235 0 Loop time of 1.20562 on 1 procs for 950 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356124003 -330.362353323 -330.362353323 Force two-norm initial, final = 1.02163 9.40427e-12 Force max component initial, final = 0.972083 5.15886e-12 Final line search alpha, max atom move = 1 5.15886e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97456 | 0.97456 | 0.97456 | 0.0 | 80.84 Neigh | 0.035955 | 0.035955 | 0.035955 | 0.0 | 2.98 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 1.90 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.1711 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 619933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619933 -330.40345 -330.40345 -196.47676 -119.23201 33.665021 -503.8633 -330.40345 0 620000 -330.40642 -330.40642 -9.1231324 -30.007552 20.725509 -18.087354 -330.40642 0 620100 -330.40647 -330.40647 -0.462966 0.30055937 -0.47178238 -1.217675 -330.40647 0 620200 -330.40648 -330.40648 -1.585569 -3.0216382 -1.3205116 -0.4145573 -330.40648 0 620300 -330.40648 -330.40648 0.38576394 0.44696424 0.3069896 0.40333798 -330.40648 0 620400 -330.40648 -330.40648 -0.4188759 -0.38985599 -0.59573045 -0.27104127 -330.40648 0 620500 -330.40648 -330.40648 -0.043296718 -0.11868691 0.14269622 -0.15389947 -330.40648 0 620600 -330.40648 -330.40648 -0.0021404834 -0.0022595946 -0.0005484194 -0.0036134363 -330.40648 0 620700 -330.40648 -330.40648 -0.0007154106 -0.0001627304 -0.00014173628 -0.0018417651 -330.40648 0 620726 -330.40648 -330.40648 9.0610159e-06 -1.6321316e-05 1.9450025e-05 2.4054339e-05 -330.40648 0 Loop time of 0.783277 on 1 procs for 793 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 = -330.403451708 -330.406476167 -330.406476167 Force two-norm initial, final = 0.670727 5.55632e-08 Force max component initial, final = 0.624171 2.98023e-08 Final line search alpha, max atom move = 1 2.98023e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61185 | 0.61185 | 0.61185 | 0.0 | 78.11 Neigh | 0.069304 | 0.069304 | 0.069304 | 0.0 | 8.85 Comm | 0.020202 | 0.020202 | 0.020202 | 0.0 | 2.58 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.11 Other | | 0.08093 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 67 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 : 620726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620726 -330.42446 -330.42446 -47.366394 -105.15899 86.710828 -123.65102 -330.42446 0 620800 -330.42482 -330.42482 0.48830488 3.8722412 -4.465367 2.0580405 -330.42482 0 620900 -330.42483 -330.42483 2.4889257 4.2468528 0.75407217 2.4658522 -330.42483 0 621000 -330.42483 -330.42483 0.34524079 -0.27297096 0.63264489 0.67604844 -330.42483 0 621100 -330.42483 -330.42483 -0.36797567 -0.39482019 -0.46546534 -0.24364148 -330.42483 0 621200 -330.42483 -330.42483 0.07997948 0.11600257 0.13778253 -0.013846663 -330.42483 0 621300 -330.42483 -330.42483 0.008671628 0.012488215 0.024604084 -0.011077415 -330.42483 0 621400 -330.42483 -330.42483 -0.039075755 -0.05569068 -0.019929703 -0.041606882 -330.42483 0 621500 -330.42483 -330.42483 5.2279402e-05 3.9259247e-05 5.9362999e-05 5.8215961e-05 -330.42483 0 621520 -330.42483 -330.42483 -6.5248733e-07 0.00012388956 -0.00012568197 -1.6505442e-07 -330.42483 0 Loop time of 0.927432 on 1 procs for 794 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424458424 -330.424831084 -330.424831084 Force two-norm initial, final = 0.237287 2.2112e-07 Force max component initial, final = 0.153146 1.55631e-07 Final line search alpha, max atom move = 1 1.55631e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80703 | 0.80703 | 0.80703 | 0.0 | 87.02 Neigh | 0.035295 | 0.035295 | 0.035295 | 0.0 | 3.81 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 2.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.08 Other | | 0.06308 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 621520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621520 -330.41723 -330.41723 119.2342 -94.60454 155.66452 296.64263 -330.41723 0 621600 -330.41805 -330.41805 -1.8102552 4.0574315 -9.1533161 -0.33488102 -330.41805 0 621700 -330.41806 -330.41806 0.26537974 0.23786166 0.19756992 0.36070765 -330.41806 0 621800 -330.41806 -330.41806 0.55826443 -0.23775661 1.529874 0.38267591 -330.41806 0 621900 -330.41806 -330.41806 -0.017662286 -0.049854766 -0.036124876 0.032992785 -330.41806 0 622000 -330.41806 -330.41806 0.035390008 0.019124184 0.025853334 0.061192505 -330.41806 0 622100 -330.41806 -330.41806 0.037179287 0.033263253 0.055268079 0.023006528 -330.41806 0 622175 -330.41806 -330.41806 -0.0011569945 -0.014148344 -0.010880758 0.021558118 -330.41806 0 Loop time of 0.664166 on 1 procs for 655 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 = -330.417232102 -330.418062436 -330.418062436 Force two-norm initial, final = 0.445475 4.06956e-05 Force max component initial, final = 0.367383 2.66971e-05 Final line search alpha, max atom move = 1 2.66971e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57347 | 0.57347 | 0.57347 | 0.0 | 86.34 Neigh | 0.019528 | 0.019528 | 0.019528 | 0.0 | 2.94 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.53 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.05356 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 622175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622175 -330.38745 -330.38745 210.5852 -116.5081 193.90883 554.35487 -330.38745 0 622200 -330.38976 -330.38976 -2.0493349 0.23108727 2.2195471 -8.598639 -330.38976 0 622300 -330.38991 -330.38991 -1.320691 -1.8332296 0.36565903 -2.4945025 -330.38991 0 622400 -330.38992 -330.38992 -1.4466726 -2.6338429 -0.1796671 -1.5265079 -330.38992 0 622500 -330.38992 -330.38992 -1.5255033 -1.6699432 -2.864734 -0.041832668 -330.38992 0 622600 -330.38992 -330.38992 -0.48510125 -0.82971778 -0.23966679 -0.38591917 -330.38992 0 622700 -330.38992 -330.38992 -0.22182022 -0.055660695 -0.22728459 -0.38251538 -330.38992 0 622800 -330.38992 -330.38992 -0.091071397 -0.036072764 -0.10954772 -0.12759371 -330.38992 0 622900 -330.38992 -330.38992 0.088875895 0.0069950655 0.24003822 0.019594404 -330.38992 0 623000 -330.38992 -330.38992 0.00059260501 -0.012799174 0.00019953271 0.014377457 -330.38992 0 623100 -330.38992 -330.38992 6.862016e-06 8.1335379e-05 -8.4031656e-05 2.3282325e-05 -330.38992 0 623200 -330.38992 -330.38992 4.8889256e-08 -6.0234757e-07 -2.375963e-07 9.8661164e-07 -330.38992 0 623300 -330.38992 -330.38992 -7.9502916e-09 -1.0733701e-08 1.2530041e-08 -2.5647214e-08 -330.38992 0 623342 -330.38992 -330.38992 -2.9385782e-09 -5.1869141e-09 1.3987901e-09 -5.0276105e-09 -330.38992 0 Loop time of 1.274 on 1 procs for 1167 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387451393 -330.389917251 -330.389917251 Force two-norm initial, final = 0.768977 1.09104e-11 Force max component initial, final = 0.686613 6.42719e-12 Final line search alpha, max atom move = 1 6.42719e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 84.30 Neigh | 0.07906 | 0.07906 | 0.07906 | 0.0 | 6.21 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 2.12 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.09 Other | | 0.09255 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 623342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623342 -330.34376 -330.34376 245.38179 -140.1613 202.16614 674.14053 -330.34376 0 623400 -330.34714 -330.34714 -12.580179 -7.8587562 -17.174201 -12.70758 -330.34714 0 623500 -330.34722 -330.34722 -2.2429956 -1.8775478 -2.45223 -2.3992091 -330.34722 0 623600 -330.34722 -330.34722 -0.97079084 -0.83671944 -1.1565047 -0.91914837 -330.34722 0 623700 -330.34722 -330.34722 -0.11133764 -0.30266936 0.059611333 -0.090954896 -330.34722 0 623800 -330.34722 -330.34722 -0.064008257 0.099100518 -0.17885553 -0.11226976 -330.34722 0 623900 -330.34722 -330.34722 -0.00010501815 -0.0013586811 -0.0009600156 0.0020036422 -330.34722 0 624000 -330.34722 -330.34722 1.5221542e-05 1.4781705e-05 1.6666278e-05 1.4216642e-05 -330.34722 0 624039 -330.34722 -330.34722 3.5545285e-07 -5.4116231e-07 -2.7515569e-07 1.8826766e-06 -330.34722 0 Loop time of 0.782066 on 1 procs for 697 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343757014 -330.347216645 -330.347216645 Force two-norm initial, final = 0.922592 2.47699e-09 Force max component initial, final = 0.835097 2.33179e-09 Final line search alpha, max atom move = 1 2.33179e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66858 | 0.66858 | 0.66858 | 0.0 | 85.49 Neigh | 0.047856 | 0.047856 | 0.047856 | 0.0 | 6.12 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.08 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.08 Other | | 0.04857 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 624039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624039 -330.29323 -330.29323 249.90532 -149.96574 192.9619 706.71981 -330.29323 0 624100 -330.29684 -330.29684 -6.893487 -12.450024 -2.2913819 -5.9390555 -330.29684 0 624200 -330.2969 -330.2969 -0.26468192 -1.7159478 0.62942815 0.29247385 -330.2969 0 624300 -330.2969 -330.2969 -0.46451883 -1.1830974 0.079462128 -0.28992121 -330.2969 0 624400 -330.2969 -330.2969 -0.091896185 -0.090319705 -0.088362093 -0.097006759 -330.2969 0 624500 -330.2969 -330.2969 -0.0016567451 -0.0042719644 -0.0078092894 0.0071110186 -330.2969 0 624600 -330.2969 -330.2969 0.0027120426 0.0035788164 0.006282604 -0.0017252926 -330.2969 0 624614 -330.2969 -330.2969 -0.0070815246 -0.00064736475 -0.0073968043 -0.013200405 -330.2969 0 Loop time of 0.731344 on 1 procs for 575 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.293226856 -330.296896605 -330.296896605 Force two-norm initial, final = 0.961503 2.03457e-05 Force max component initial, final = 0.875597 1.6352e-05 Final line search alpha, max atom move = 1 1.6352e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 78.39 Neigh | 0.049224 | 0.049224 | 0.049224 | 0.0 | 6.73 Comm | 0.053822 | 0.053822 | 0.053822 | 0.0 | 7.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.05435 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 624614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624614 -330.24154 -330.24154 238.17591 -139.54092 174.15658 679.91207 -330.24154 0 624700 -330.24481 -330.24481 -3.7964022 -3.818187 -13.37565 5.8046304 -330.24481 0 624800 -330.24485 -330.24485 0.38799973 0.49142388 0.3779885 0.2945868 -330.24485 0 624900 -330.24485 -330.24485 0.041773314 0.03222247 0.041414795 0.051682678 -330.24485 0 625000 -330.24485 -330.24485 -0.00084545764 2.5774519e-05 -0.00047975114 -0.0020823963 -330.24485 0 625100 -330.24485 -330.24485 3.9059034e-06 -4.2834891e-06 -2.8943457e-06 1.8895545e-05 -330.24485 0 625105 -330.24485 -330.24485 -5.2886967e-05 -0.00018764338 -0.00014281678 0.00017179926 -330.24485 0 Loop time of 0.380567 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241539083 -330.244847529 -330.244847529 Force two-norm initial, final = 0.920082 3.62734e-07 Force max component initial, final = 0.842523 2.32614e-07 Final line search alpha, max atom move = 1 2.32614e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31303 | 0.31303 | 0.31303 | 0.0 | 82.25 Neigh | 0.020013 | 0.020013 | 0.020013 | 0.0 | 5.26 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 3.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.035 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 625105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625105 -330.19316 -330.19316 218.01497 -107.88374 150.51962 611.40902 -330.19316 0 625200 -330.19579 -330.19579 -1.1256733 12.161679 1.9253646 -17.464064 -330.19579 0 625300 -330.19579 -330.19579 -0.17383163 -0.26983166 -0.59684373 0.34518049 -330.19579 0 625400 -330.19579 -330.19579 0.027220156 0.1892671 -0.0044067472 -0.10319988 -330.19579 0 625500 -330.19579 -330.19579 -0.28716362 -0.45916342 -0.10802208 -0.29430536 -330.19579 0 625600 -330.19579 -330.19579 -0.031218856 0.0087957809 -0.081741596 -0.020710754 -330.19579 0 625700 -330.19579 -330.19579 -0.037011651 -0.063762083 0.0029646254 -0.050237496 -330.19579 0 625713 -330.19579 -330.19579 0.0047351211 0.019138449 -0.0047853812 -0.00014770512 -330.19579 0 Loop time of 0.4573 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19316032 -330.19578949 -330.19578949 Force two-norm initial, final = 0.821511 2.92917e-05 Force max component initial, final = 0.757759 2.37274e-05 Final line search alpha, max atom move = 1 2.37274e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38108 | 0.38108 | 0.38108 | 0.0 | 83.33 Neigh | 0.019115 | 0.019115 | 0.019115 | 0.0 | 4.18 Comm | 0.014152 | 0.014152 | 0.014152 | 0.0 | 3.09 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.12 Other | | 0.0423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 625713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625713 -330.1515 -330.1515 190.4442 -64.58552 123.10884 512.80929 -330.1515 0 625800 -330.15331 -330.15331 -2.754298 -8.5974766 -3.1287769 3.4633594 -330.15331 0 625900 -330.15333 -330.15333 0.4289062 -2.6321651 1.7279963 2.1908875 -330.15333 0 626000 -330.15333 -330.15333 -0.043253063 -0.028500481 -0.029863782 -0.071394926 -330.15333 0 626068 -330.15333 -330.15333 0.010987577 0.010982644 0.010858468 0.011121618 -330.15333 0 Loop time of 0.398611 on 1 procs for 355 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.151496584 -330.153330785 -330.153330785 Force two-norm initial, final = 0.683488 2.36301e-05 Force max component initial, final = 0.635657 1.37848e-05 Final line search alpha, max atom move = 1 1.37848e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3047 | 0.3047 | 0.3047 | 0.0 | 76.44 Neigh | 0.027497 | 0.027497 | 0.027497 | 0.0 | 6.90 Comm | 0.0093722 | 0.0093722 | 0.0093722 | 0.0 | 2.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.08 Other | | 0.05666 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 626068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626068 -330.11885 -330.11885 152.8053 -25.218855 91.405902 392.22885 -330.11885 0 626100 -330.11987 -330.11987 -2.7744445 -9.8243153 -1.2392597 2.7402414 -330.11987 0 626200 -330.11992 -330.11992 -2.2181938 -1.6647494 -3.0313205 -1.9585114 -330.11992 0 626300 -330.11992 -330.11992 -2.8545488 -4.6796315 -1.2791469 -2.6048681 -330.11992 0 626400 -330.11992 -330.11992 -0.40945517 0.080968129 -1.3931296 0.083795923 -330.11992 0 626500 -330.11992 -330.11992 0.075672389 0.050747333 0.038774253 0.13749558 -330.11992 0 626600 -330.11992 -330.11992 0.24151581 0.44107538 0.3187726 -0.035300528 -330.11992 0 626700 -330.11992 -330.11992 0.061538354 0.12749456 0.1546313 -0.097510799 -330.11992 0 626800 -330.11992 -330.11992 -0.036452368 0.0714158 -0.10127449 -0.079498414 -330.11992 0 626900 -330.11992 -330.11992 1.5237272e-05 6.1748264e-05 9.0079076e-05 -0.00010611552 -330.11992 0 627000 -330.11992 -330.11992 1.5745708e-05 9.6963823e-06 2.1745756e-05 1.5794985e-05 -330.11992 0 627086 -330.11992 -330.11992 -3.4829925e-09 -1.4765739e-08 7.265583e-09 -2.9488217e-09 -330.11992 0 Loop time of 0.969715 on 1 procs for 1018 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118846831 -330.119920693 -330.119920693 Force two-norm initial, final = 0.519283 5.14072e-10 Force max component initial, final = 0.486259 1.35511e-10 Final line search alpha, max atom move = 1 1.35511e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82826 | 0.82826 | 0.82826 | 0.0 | 85.41 Neigh | 0.020045 | 0.020045 | 0.020045 | 0.0 | 2.07 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 3.82 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.10 Other | | 0.08316 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 627086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627086 -330.0966 -330.0966 105.23824 1.38314 57.085139 257.24644 -330.0966 0 627100 -330.09701 -330.09701 -15.10671 -14.908149 -21.229327 -9.1826556 -330.09701 0 627200 -330.09706 -330.09706 -0.033781742 0.33940544 -0.1133047 -0.32744597 -330.09706 0 627300 -330.09706 -330.09706 0.053303859 0.17092372 -0.0011272759 -0.0098848624 -330.09706 0 627400 -330.09706 -330.09706 0.38816424 0.41559626 0.55090252 0.19799395 -330.09706 0 627500 -330.09706 -330.09706 -0.0065904368 -0.0065531869 -0.0052989753 -0.0079191482 -330.09706 0 627536 -330.09706 -330.09706 -0.0099439963 -0.0078013938 -0.0084709374 -0.013559658 -330.09706 0 Loop time of 0.366053 on 1 procs for 450 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 = -330.09659683 -330.097064523 -330.097064523 Force two-norm initial, final = 0.339207 2.59857e-05 Force max component initial, final = 0.318955 1.6812e-05 Final line search alpha, max atom move = 1 1.6812e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31224 | 0.31224 | 0.31224 | 0.0 | 85.30 Neigh | 0.012072 | 0.012072 | 0.012072 | 0.0 | 3.30 Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 2.78 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.04 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.12 Other | | 0.03101 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 627536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627536 -330.08558 -330.08558 47.326452 6.6184421 22.60673 112.75418 -330.08558 0 627600 -330.08567 -330.08567 -1.5573435 2.6262091 -1.9594337 -5.3388058 -330.08567 0 627700 -330.08567 -330.08567 -0.35647094 -0.47709522 0.12200638 -0.71432399 -330.08567 0 627800 -330.08567 -330.08567 0.0084367225 -0.010045817 0.15232733 -0.11697135 -330.08567 0 627900 -330.08567 -330.08567 -0.0050185501 -0.0048196442 -0.026885015 0.016649009 -330.08567 0 628000 -330.08567 -330.08567 0.0006910248 0.00076758188 0.00054814086 0.00075735167 -330.08567 0 628100 -330.08567 -330.08567 1.7189603e-06 2.4775854e-05 -1.1922389e-05 -7.6965841e-06 -330.08567 0 628200 -330.08567 -330.08567 -2.1373054e-07 1.0419246e-06 2.1502131e-07 -1.8981375e-06 -330.08567 0 628300 -330.08567 -330.08567 -2.820967e-08 -1.7638297e-07 -1.5641858e-07 2.4817254e-07 -330.08567 0 628369 -330.08567 -330.08567 -3.9660284e-09 -1.3439238e-08 -3.8617687e-09 5.4029215e-09 -330.08567 0 Loop time of 0.75895 on 1 procs for 833 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 = -330.08557525 -330.085672734 -330.085672734 Force two-norm initial, final = 0.148628 1.88656e-11 Force max component initial, final = 0.139813 1.66651e-11 Final line search alpha, max atom move = 1 1.66651e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6257 | 0.6257 | 0.6257 | 0.0 | 82.44 Neigh | 0.0081768 | 0.0081768 | 0.0081768 | 0.0 | 1.08 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 2.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.11 Other | | 0.105 | | | 13.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 24 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 : 628369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628369 -330.08611 -330.08611 -18.350135 -7.7482509 -11.289793 -36.01236 -330.08611 0 628400 -330.08613 -330.08613 -0.072273163 1.2018047 -0.093291434 -1.3253327 -330.08613 0 628500 -330.08613 -330.08613 -0.081362841 -0.29870893 0.066103087 -0.011482683 -330.08613 0 628600 -330.08613 -330.08613 -0.055736298 -0.039623411 -0.098837151 -0.028748331 -330.08613 0 628700 -330.08613 -330.08613 -0.0029071848 -4.1010493e-05 -0.00016671115 -0.0085138327 -330.08613 0 628800 -330.08613 -330.08613 8.1948009e-07 5.1988002e-06 -3.0174549e-06 2.7709489e-07 -330.08613 0 628851 -330.08613 -330.08613 5.9845823e-08 2.9451754e-07 -1.6270617e-07 4.7726093e-08 -330.08613 0 Loop time of 0.361601 on 1 procs for 482 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 = -330.086105156 -330.086128561 -330.086128561 Force two-norm initial, final = 0.052079 8.23681e-10 Force max component initial, final = 0.0446565 3.65208e-10 Final line search alpha, max atom move = 1 3.65208e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31092 | 0.31092 | 0.31092 | 0.0 | 85.99 Neigh | 0.0045726 | 0.0045726 | 0.0045726 | 0.0 | 1.26 Comm | 0.010892 | 0.010892 | 0.010892 | 0.0 | 3.01 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.12 Other | | 0.03469 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 628851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628851 -330.09807 -330.09807 -79.366203 -14.294253 -44.39212 -179.41224 -330.09807 0 628900 -330.09833 -330.09833 1.3006429 -3.2145399 -0.38125409 7.4977227 -330.09833 0 629000 -330.09833 -330.09833 -1.3995444 -1.635296 -1.0128075 -1.5505296 -330.09833 0 629100 -330.09833 -330.09833 0.055842964 -0.29263487 -0.47911016 0.93927392 -330.09833 0 629200 -330.09833 -330.09833 0.33818231 0.30348474 0.26690547 0.44415673 -330.09833 0 629300 -330.09833 -330.09833 -0.030254807 -0.053739785 0.043682418 -0.080707053 -330.09833 0 629400 -330.09833 -330.09833 0.21345571 0.11940527 0.28077667 0.2401852 -330.09833 0 629500 -330.09833 -330.09833 -0.10349643 -0.079038237 -0.25673531 0.025284262 -330.09833 0 629600 -330.09833 -330.09833 -0.00025195948 0.0062995189 -0.01679553 0.009740133 -330.09833 0 629700 -330.09833 -330.09833 0.00033609307 0.00031547938 0.00031568212 0.00037711772 -330.09833 0 629800 -330.09833 -330.09833 2.3797736e-06 1.1573297e-05 9.322236e-06 -1.3756213e-05 -330.09833 0 629816 -330.09833 -330.09833 1.3648301e-06 1.6000601e-06 6.0161804e-07 1.892812e-06 -330.09833 0 Loop time of 0.800159 on 1 procs for 965 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098074862 -330.098333378 -330.098333378 Force two-norm initial, final = 0.239445 7.44675e-09 Force max component initial, final = 0.222474 2.34712e-09 Final line search alpha, max atom move = 1 2.34712e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67534 | 0.67534 | 0.67534 | 0.0 | 84.40 Neigh | 0.014298 | 0.014298 | 0.014298 | 0.0 | 1.79 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 2.69 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.11 Other | | 0.08788 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629816 -330.12098 -330.12098 -129.28328 1.0043562 -76.574381 -312.27982 -330.12098 0 629900 -330.12173 -330.12173 -1.4685231 -0.59918327 -2.4977296 -1.3086566 -330.12173 0 630000 -330.12173 -330.12173 -0.91369693 -0.59869711 -0.92131414 -1.2210795 -330.12173 0 630054 -330.12173 -330.12173 0.11249001 0.13749296 0.12444464 0.075532415 -330.12173 0 Loop time of 0.227552 on 1 procs for 238 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 = -330.120977355 -330.121731888 -330.121731888 Force two-norm initial, final = 0.414332 0.000257843 Force max component initial, final = 0.387205 0.000170459 Final line search alpha, max atom move = 1 0.000170459 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17494 | 0.17494 | 0.17494 | 0.0 | 76.88 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 7.44 Comm | 0.0064461 | 0.0064461 | 0.0064461 | 0.0 | 2.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.11 Other | | 0.02897 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 630054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630054 -330.1539 -330.1539 -169.91586 30.415536 -106.40994 -433.75318 -330.1539 0 630100 -330.1553 -330.1553 -1.9129953 -4.058873 -2.708443 1.0283302 -330.1553 0 630200 -330.15535 -330.15535 -4.1607082 -4.4386787 -4.7010058 -3.3424402 -330.15535 0 630300 -330.15535 -330.15535 1.6840393 0.53212817 3.3437893 1.1762004 -330.15535 0 630400 -330.15535 -330.15535 0.05817438 0.066680555 0.026779391 0.081063192 -330.15535 0 630500 -330.15535 -330.15535 -0.0013671912 -0.0034707641 0.0082870313 -0.0089178409 -330.15535 0 630600 -330.15535 -330.15535 -0.0027531131 -0.002366218 -0.0057055065 -0.00018761471 -330.15535 0 630700 -330.15535 -330.15535 -1.5951135e-05 -0.00014341143 4.3123758e-05 5.2434267e-05 -330.15535 0 630800 -330.15535 -330.15535 -2.9424456e-08 -2.827332e-07 -2.3462881e-07 4.2908864e-07 -330.15535 0 630900 -330.15535 -330.15535 -1.6838356e-08 -6.2387596e-08 6.5739897e-08 -5.3867369e-08 -330.15535 0 630942 -330.15535 -330.15535 -8.5164701e-10 -1.0999524e-09 -1.2501598e-09 -2.0482882e-10 -330.15535 0 Loop time of 0.974758 on 1 procs for 888 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153895394 -330.155346495 -330.155346495 Force two-norm initial, final = 0.575952 3.87812e-12 Force max component initial, final = 0.537765 1.54975e-12 Final line search alpha, max atom move = 1 1.54975e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79999 | 0.79999 | 0.79999 | 0.0 | 82.07 Neigh | 0.030834 | 0.030834 | 0.030834 | 0.0 | 3.16 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 3.42 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.08 Other | | 0.1097 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630942 -330.19532 -330.19532 -201.73453 66.856633 -132.24934 -539.81089 -330.19532 0 631000 -330.1975 -330.1975 8.8458135 -10.24345 6.2172265 30.563664 -330.1975 0 631100 -330.19757 -330.19757 -0.72819376 -3.7521236 -0.67140749 2.2389498 -330.19757 0 631200 -330.19758 -330.19758 -0.95756225 -1.1059324 -0.72163907 -1.0451153 -330.19758 0 631300 -330.19758 -330.19758 -0.010390965 -0.0057348355 -0.0020103181 -0.023427742 -330.19758 0 631400 -330.19758 -330.19758 0.013526684 0.014835183 0.012885279 0.012859589 -330.19758 0 631500 -330.19758 -330.19758 0.00060621131 0.00069399828 0.00055742557 0.00056721007 -330.19758 0 631517 -330.19758 -330.19758 -3.7561944e-05 2.7424443e-05 8.5798584e-05 -0.00022590886 -330.19758 0 Loop time of 0.684002 on 1 procs for 575 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.195321524 -330.197578052 -330.197578052 Force two-norm initial, final = 0.719145 3.04419e-07 Force max component initial, final = 0.66916 2.80069e-07 Final line search alpha, max atom move = 1 2.80069e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51704 | 0.51704 | 0.51704 | 0.0 | 75.59 Neigh | 0.088848 | 0.088848 | 0.088848 | 0.0 | 12.99 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 4.65 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.08 Other | | 0.04558 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 631517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631517 -330.24279 -330.24279 -225.00118 100.78467 -153.96792 -621.8203 -330.24279 0 631600 -330.24579 -330.24579 -3.2679429 -9.9315135 11.712089 -11.584405 -330.24579 0 631700 -330.24583 -330.24583 4.7135581 11.473575 -1.4038828 4.0709819 -330.24583 0 631800 -330.24583 -330.24583 0.014014568 0.019903203 0.023715845 -0.0015753443 -330.24583 0 631900 -330.24583 -330.24583 -0.023552221 -0.022107881 -0.025200388 -0.023348395 -330.24583 0 632000 -330.24583 -330.24583 3.0725727e-05 -5.9343096e-06 3.9991775e-06 9.4112313e-05 -330.24583 0 632063 -330.24583 -330.24583 -2.796547e-08 -6.9531277e-07 -5.1566654e-07 1.1270829e-06 -330.24583 0 Loop time of 0.673019 on 1 procs for 546 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.242789414 -330.245827236 -330.245827236 Force two-norm initial, final = 0.832052 1.77682e-09 Force max component initial, final = 0.770691 1.39712e-09 Final line search alpha, max atom move = 1 1.39712e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56554 | 0.56554 | 0.56554 | 0.0 | 84.03 Neigh | 0.034802 | 0.034802 | 0.034802 | 0.0 | 5.17 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.17 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.05741 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 632063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632063 -330.29273 -330.29273 -238.95022 121.51898 -172.50073 -665.8689 -330.29273 0 632100 -330.29606 -330.29606 -21.338782 72.852102 -74.171841 -62.696608 -330.29606 0 632200 -330.29631 -330.29631 0.48254735 1.5747194 -5.1204469 4.9933695 -330.29631 0 632300 -330.29631 -330.29631 -0.0035222424 -0.37606938 0.03393412 0.33156853 -330.29631 0 632400 -330.29631 -330.29631 0.008511961 -0.33767048 0.44981211 -0.086605743 -330.29631 0 632500 -330.29631 -330.29631 -0.00088110801 0.003414557 -0.0013914977 -0.0046663834 -330.29631 0 632600 -330.29631 -330.29631 5.9411894e-05 0.00026983166 -5.3813458e-05 -3.7782519e-05 -330.29631 0 632696 -330.29631 -330.29631 1.3920226e-06 2.92532e-05 -3.6969395e-05 1.1892263e-05 -330.29631 0 Loop time of 1.025 on 1 procs for 633 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 = -330.29272861 -330.296314795 -330.296314795 Force two-norm initial, final = 0.895622 6.45894e-08 Force max component initial, final = 0.825133 4.58067e-08 Final line search alpha, max atom move = 1 4.58067e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87031 | 0.87031 | 0.87031 | 0.0 | 84.91 Neigh | 0.060659 | 0.060659 | 0.060659 | 0.0 | 5.92 Comm | 0.045031 | 0.045031 | 0.045031 | 0.0 | 4.39 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.06 Other | | 0.04827 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 632696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632696 -330.34018 -330.34018 -236.52753 128.43574 -185.54694 -652.47138 -330.34018 0 632700 -330.34103 -330.34103 -465.62565 -929.09177 -186.69042 -281.09475 -330.34103 0 632800 -330.34375 -330.34375 -23.883081 -21.393106 -8.979023 -41.277115 -330.34375 0 632900 -330.3438 -330.3438 0.123665 0.36219418 0.58769765 -0.57889682 -330.3438 0 633000 -330.3438 -330.3438 -0.61512877 -0.73889267 -0.45583629 -0.65065735 -330.3438 0 633100 -330.3438 -330.3438 0.56366419 0.56382975 0.44659233 0.68057049 -330.3438 0 633200 -330.3438 -330.3438 0.12089301 0.090618676 0.10685938 0.16520096 -330.3438 0 633300 -330.3438 -330.3438 0.010465995 0.011813671 0.0098833806 0.0097009339 -330.3438 0 633376 -330.3438 -330.3438 0.0055198806 -0.014269056 0.014963547 0.015865151 -330.3438 0 Loop time of 0.865249 on 1 procs for 680 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340178725 -330.343800408 -330.343800408 Force two-norm initial, final = 0.885103 3.78603e-05 Force max component initial, final = 0.808372 1.96597e-05 Final line search alpha, max atom move = 1 1.96597e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66094 | 0.66094 | 0.66094 | 0.0 | 76.39 Neigh | 0.10986 | 0.10986 | 0.10986 | 0.0 | 12.70 Comm | 0.020429 | 0.020429 | 0.020429 | 0.0 | 2.36 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.07313 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 137 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 : 633376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633376 -330.37845 -330.37845 -207.52751 125.93806 -187.6608 -560.85978 -330.37845 0 633400 -330.38105 -330.38105 41.077737 45.070496 52.458903 25.703813 -330.38105 0 633500 -330.38136 -330.38136 -1.3239787 -2.0518291 0.15927319 -2.0793801 -330.38136 0 633600 -330.38136 -330.38136 -0.14246467 -0.8620452 0.8312984 -0.39664721 -330.38136 0 633700 -330.38136 -330.38136 -0.18395911 -0.34379616 0.26871271 -0.47679388 -330.38136 0 633800 -330.38136 -330.38136 -0.015571702 0.02108634 0.095825743 -0.16362719 -330.38136 0 633900 -330.38136 -330.38136 -0.00080708049 -0.0080180526 0.01323512 -0.0076383091 -330.38136 0 634000 -330.38136 -330.38136 -8.0143938e-05 0.00095344802 -0.00062380495 -0.00057007488 -330.38136 0 634100 -330.38136 -330.38136 -1.5380221e-05 -1.0138863e-05 -1.1467532e-05 -2.4534267e-05 -330.38136 0 634200 -330.38136 -330.38136 -7.5678344e-08 -5.9498694e-08 -1.3475497e-07 -3.2781372e-08 -330.38136 0 634250 -330.38136 -330.38136 2.3349843e-09 4.6141583e-09 1.8019205e-09 5.8887397e-10 -330.38136 0 Loop time of 1.41923 on 1 procs for 874 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 = -330.378454005 -330.381360684 -330.381360684 Force two-norm initial, final = 0.775156 7.81315e-12 Force max component initial, final = 0.694736 5.71274e-12 Final line search alpha, max atom move = 1 5.71274e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 84.71 Neigh | 0.070478 | 0.070478 | 0.070478 | 0.0 | 4.97 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 2.47 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.93 Other | | 0.09806 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 73 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 : 634250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634250 -330.39957 -330.39957 -138.37623 120.42013 -170.82874 -364.72007 -330.39957 0 634300 -330.40092 -330.40092 -2.078935 -8.7677673 -18.088563 20.619526 -330.40092 0 634400 -330.40101 -330.40101 -29.676719 -23.49247 -33.517907 -32.019781 -330.40101 0 634500 -330.40102 -330.40102 -0.40377603 -0.33634235 -1.4803741 0.60538837 -330.40102 0 634600 -330.40102 -330.40102 -0.9851906 0.45841339 -1.9139264 -1.5000588 -330.40102 0 634700 -330.40102 -330.40102 -0.30685258 -0.026621894 -0.16842364 -0.7255122 -330.40102 0 634800 -330.40102 -330.40102 -0.19738935 -0.10356818 -0.072836733 -0.41576315 -330.40102 0 634900 -330.40102 -330.40102 -0.17916424 -0.10253169 -0.099589101 -0.33537192 -330.40102 0 635000 -330.40102 -330.40102 -0.0082917679 0.0035106579 -0.011911593 -0.016474368 -330.40102 0 635100 -330.40102 -330.40102 -2.0853235e-05 -0.00045978539 0.00021100997 0.00018621572 -330.40102 0 635200 -330.40102 -330.40102 -3.5517622e-06 5.4073704e-05 -3.2351249e-05 -3.2377742e-05 -330.40102 0 635300 -330.40102 -330.40102 -8.2160992e-07 -2.4109237e-06 3.2986474e-07 -3.837708e-07 -330.40102 0 635315 -330.40102 -330.40102 4.6493039e-09 2.9718794e-08 -1.1447436e-08 -4.3234464e-09 -330.40102 0 Loop time of 1.53698 on 1 procs for 1065 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399565553 -330.40102044 -330.40102044 Force two-norm initial, final = 0.538104 3.39641e-10 Force max component initial, final = 0.4517 7.64454e-11 Final line search alpha, max atom move = 1 7.64454e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 77.12 Neigh | 0.078333 | 0.078333 | 0.078333 | 0.0 | 5.10 Comm | 0.061234 | 0.061234 | 0.061234 | 0.0 | 3.98 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Other | | 0.2107 | | | 13.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 129 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635315 -330.39613 -330.39613 -2.3574971 132.26498 -126.36972 -12.96775 -330.39613 0 635400 -330.39635 -330.39635 0.16684637 0.930259 0.40704768 -0.83676755 -330.39635 0 635500 -330.39636 -330.39636 0.0068856551 0.33898151 0.090967835 -0.40929238 -330.39636 0 635600 -330.39636 -330.39636 0.13480853 1.3183668 0.67201199 -1.5859532 -330.39636 0 635700 -330.39636 -330.39636 2.2430956e-05 0.031319578 -0.045294663 0.014042377 -330.39636 0 635800 -330.39636 -330.39636 -0.00058097723 -0.00061617459 -0.0005401054 -0.00058665171 -330.39636 0 635852 -330.39636 -330.39636 -2.9538922e-05 -1.8299107e-05 -2.2339979e-05 -4.7977681e-05 -330.39636 0 Loop time of 0.854436 on 1 procs for 537 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396129318 -330.396362638 -330.396362638 Force two-norm initial, final = 0.232581 1.52706e-07 Force max component initial, final = 0.163788 5.94127e-08 Final line search alpha, max atom move = 1 5.94127e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73282 | 0.73282 | 0.73282 | 0.0 | 85.77 Neigh | 0.037892 | 0.037892 | 0.037892 | 0.0 | 4.43 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 3.04 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.06 Other | | 0.05711 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 56 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 : 635852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635852 -330.36269 -330.36269 232.92316 198.86359 -65.405005 565.3109 -330.36269 0 635900 -330.36522 -330.36522 -20.304745 -34.980317 2.1373699 -28.071288 -330.36522 0 636000 -330.36533 -330.36533 4.7256289 7.926251 0.92825175 5.322384 -330.36533 0 636100 -330.36533 -330.36533 -0.082307498 -0.13655747 -0.13206808 0.021703054 -330.36533 0 636200 -330.36533 -330.36533 0.0071947106 0.021338145 0.017765107 -0.01751912 -330.36533 0 636300 -330.36533 -330.36533 0.00046491515 0.00086069642 0.00062798288 -9.3933865e-05 -330.36533 0 636400 -330.36533 -330.36533 1.0068863e-05 1.5827477e-05 2.5578336e-05 -1.1199225e-05 -330.36533 0 636500 -330.36533 -330.36533 -8.1180858e-09 7.9142166e-09 -8.6691857e-08 5.4423383e-08 -330.36533 0 636550 -330.36533 -330.36533 -6.9054327e-09 -5.0475614e-09 -5.8338774e-09 -9.8348592e-09 -330.36533 0 Loop time of 0.773132 on 1 procs for 698 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 = -330.362689359 -330.365331032 -330.365331032 Force two-norm initial, final = 0.773835 1.60219e-11 Force max component initial, final = 0.700038 1.21772e-11 Final line search alpha, max atom move = 1 1.21772e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62518 | 0.62518 | 0.62518 | 0.0 | 80.86 Neigh | 0.02364 | 0.02364 | 0.02364 | 0.0 | 3.06 Comm | 0.045443 | 0.045443 | 0.045443 | 0.0 | 5.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.09 Other | | 0.07802 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 636550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636550 -330.30347 -330.30347 388.59176 197.31266 -14.701269 983.16389 -330.30347 0 636600 -330.31025 -330.31025 -9.1648161 -1.5372943 -7.6361809 -18.320973 -330.31025 0 636700 -330.31038 -330.31038 -0.051022493 -0.091431475 -0.030975515 -0.030660488 -330.31038 0 636800 -330.31038 -330.31038 0.29691428 0.79679729 0.74229936 -0.64835382 -330.31038 0 636900 -330.31038 -330.31038 0.36187532 0.21297811 0.20565697 0.66699087 -330.31038 0 637000 -330.31038 -330.31038 -0.024358164 -0.023309067 -0.034416515 -0.015348909 -330.31038 0 637100 -330.31038 -330.31038 -0.0015184461 -0.0016698669 -0.00011567297 -0.0027697984 -330.31038 0 637200 -330.31038 -330.31038 -1.202883e-05 -0.00034595956 0.00087955778 -0.00056968471 -330.31038 0 637219 -330.31038 -330.31038 -6.0415694e-06 0.00014805544 -0.00014662035 -1.9559802e-05 -330.31038 0 Loop time of 0.746889 on 1 procs for 669 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303469159 -330.310382288 -330.310382288 Force two-norm initial, final = 1.28966 3.20877e-07 Force max component initial, final = 1.21769 1.83441e-07 Final line search alpha, max atom move = 1 1.83441e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61794 | 0.61794 | 0.61794 | 0.0 | 82.73 Neigh | 0.038092 | 0.038092 | 0.038092 | 0.0 | 5.10 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 2.54 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.07111 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 97 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 : 637219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637219 -330.22894 -330.22894 446.36568 134.29929 19.75897 1185.0388 -330.22894 0 637300 -330.23839 -330.23839 2.730024 3.0410818 -0.47850254 5.6274928 -330.23839 0 637400 -330.23846 -330.23846 -0.10894401 -0.48089396 -0.16228956 0.31635148 -330.23846 0 637500 -330.23846 -330.23846 -0.0027628136 -0.37634168 0.090793691 0.27725955 -330.23846 0 637600 -330.23846 -330.23846 -0.036666363 0.19827626 -0.027920828 -0.28035452 -330.23846 0 637664 -330.23846 -330.23846 0.025510116 0.027423487 0.023751308 0.025355554 -330.23846 0 Loop time of 0.647519 on 1 procs for 445 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22893657 -330.238456854 -330.238456854 Force two-norm initial, final = 1.53544 5.88669e-05 Force max component initial, final = 1.46813 3.39916e-05 Final line search alpha, max atom move = 1 3.39916e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48459 | 0.48459 | 0.48459 | 0.0 | 74.84 Neigh | 0.078676 | 0.078676 | 0.078676 | 0.0 | 12.15 Comm | 0.0299 | 0.0299 | 0.0299 | 0.0 | 4.62 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.05379 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637664 -330.14666 -330.14666 454.23783 58.795788 38.044328 1265.8734 -330.14666 0 637700 -330.15666 -330.15666 61.896633 84.206811 34.109026 67.374061 -330.15666 0 637800 -330.15713 -330.15713 -0.60710207 -1.7584408 -1.3978764 1.335011 -330.15713 0 637900 -330.15714 -330.15714 0.064886358 0.42851183 -0.21098528 -0.022867475 -330.15714 0 638000 -330.15714 -330.15714 0.0061116227 -0.34832835 0.30482007 0.061843144 -330.15714 0 638100 -330.15714 -330.15714 -0.0080831634 -0.0058716998 0.0094702197 -0.02784801 -330.15714 0 638200 -330.15714 -330.15714 -0.0056891844 -0.0074173258 -0.0053014106 -0.0043488167 -330.15714 0 638300 -330.15714 -330.15714 -4.6496421e-05 0.00034197073 -0.00013036778 -0.00035109221 -330.15714 0 638400 -330.15714 -330.15714 5.3636916e-06 3.5809755e-06 2.5528418e-06 9.9572574e-06 -330.15714 0 638461 -330.15714 -330.15714 1.4928811e-08 1.379525e-08 1.3390677e-08 1.7600506e-08 -330.15714 0 Loop time of 0.97604 on 1 procs for 797 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 = -330.146662951 -330.157139118 -330.157139118 Force two-norm initial, final = 1.63223 3.85738e-11 Force max component initial, final = 1.56877 2.18067e-11 Final line search alpha, max atom move = 1 2.18067e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85579 | 0.85579 | 0.85579 | 0.0 | 87.68 Neigh | 0.035543 | 0.035543 | 0.035543 | 0.0 | 3.64 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.08 Other | | 0.06267 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 103 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 : 638461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638461 -330.06271 -330.06271 439.0411 -1.5158722 46.731414 1271.9078 -330.06271 0 638500 -330.07267 -330.07267 2.8670096 9.336036 -0.48631344 -0.24869372 -330.07267 0 638600 -330.07295 -330.07295 1.0572657 1.0387615 0.88502176 1.2480138 -330.07295 0 638700 -330.07295 -330.07295 0.061342678 0.3910031 0.12580354 -0.33277861 -330.07295 0 638800 -330.07295 -330.07295 0.076812134 0.23944176 -0.13526175 0.12625639 -330.07295 0 638900 -330.07295 -330.07295 -0.0011810375 0.0098501612 -0.023308485 0.0099152108 -330.07295 0 638909 -330.07295 -330.07295 0.00059831419 0.0080412323 -0.0080368446 0.0017905548 -330.07295 0 Loop time of 0.7655 on 1 procs for 448 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 = -330.062705637 -330.072948968 -330.072948968 Force two-norm initial, final = 1.6377 1.58973e-05 Force max component initial, final = 1.57676 9.97433e-06 Final line search alpha, max atom move = 1 9.97433e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61901 | 0.61901 | 0.61901 | 0.0 | 80.86 Neigh | 0.052313 | 0.052313 | 0.052313 | 0.0 | 6.83 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 3.25 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.06871 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 638909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638909 -329.98199 -329.98199 415.50697 -32.756731 51.947601 1227.3301 -329.98199 0 639000 -329.99123 -329.99123 -10.401186 -56.926299 27.991683 -2.268942 -329.99123 0 639100 -329.99125 -329.99125 0.46060796 0.77454217 0.57812011 0.02916162 -329.99125 0 639200 -329.99125 -329.99125 0.6123945 0.64549888 0.084434631 1.10725 -329.99125 0 639300 -329.99125 -329.99125 0.06106819 0.24872239 -0.05557282 -0.0099449976 -329.99125 0 639400 -329.99125 -329.99125 -2.0284963e-05 -0.0021322414 0.0010707449 0.0010006416 -329.99125 0 639500 -329.99125 -329.99125 2.0891135e-05 7.9749348e-05 -8.7846242e-05 7.0770298e-05 -329.99125 0 639576 -329.99125 -329.99125 -3.6545186e-06 5.1022756e-06 -1.2623474e-05 -3.4423573e-06 -329.99125 0 Loop time of 0.849426 on 1 procs for 667 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981992901 -329.991251204 -329.991251204 Force two-norm initial, final = 1.5798 2.33144e-08 Force max component initial, final = 1.52199 1.56586e-08 Final line search alpha, max atom move = 1 1.56586e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73403 | 0.73403 | 0.73403 | 0.0 | 86.42 Neigh | 0.044673 | 0.044673 | 0.044673 | 0.0 | 5.26 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 2.06 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.08 Other | | 0.05243 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 639576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639576 -329.96528 -329.96528 119.97655 41.775432 -41.169759 359.32399 -329.96528 0 639600 -329.96601 -329.96601 -59.289753 -75.597312 -3.4263114 -98.845637 -329.96601 0 639700 -329.96607 -329.96607 0.57483661 0.58532769 0.5760697 0.56311243 -329.96607 0 639800 -329.96607 -329.96607 -0.024228705 -0.19414219 0.14386755 -0.022411476 -329.96607 0 639900 -329.96607 -329.96607 0.002821822 0.0027500989 0.00097441029 0.0047409569 -329.96607 0 639947 -329.96607 -329.96607 -0.0002167062 -0.00012633855 -0.00029948698 -0.00022429308 -329.96607 0 Loop time of 0.423788 on 1 procs for 371 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.96527779 -329.966070068 -329.966070068 Force two-norm initial, final = 0.466391 8.12383e-07 Force max component initial, final = 0.445735 3.71569e-07 Final line search alpha, max atom move = 1 3.71569e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31676 | 0.31676 | 0.31676 | 0.0 | 74.74 Neigh | 0.039172 | 0.039172 | 0.039172 | 0.0 | 9.24 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 5.35 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.09 Other | | 0.04475 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 639947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639947 -329.88225 -329.88225 396.52525 -29.637997 53.789962 1165.4238 -329.88225 0 640000 -329.8902 -329.8902 5.335355 -8.7317427 -5.0254726 29.76328 -329.8902 0 640100 -329.89029 -329.89029 -0.5208253 -0.56263163 -2.1583594 1.1585151 -329.89029 0 640200 -329.8903 -329.8903 0.052658246 0.060665186 0.0763738 0.020935752 -329.8903 0 640300 -329.8903 -329.8903 0.0054165427 0.044690102 0.001016235 -0.029456709 -329.8903 0 640400 -329.8903 -329.8903 -0.00034437474 -0.00018662047 -0.00018002519 -0.00066647855 -329.8903 0 640500 -329.8903 -329.8903 6.0527491e-06 8.7504555e-06 1.3104427e-06 8.097349e-06 -329.8903 0 640600 -329.8903 -329.8903 1.0310288e-08 -1.2665036e-09 -3.2801588e-08 6.4998955e-08 -329.8903 0 640675 -329.8903 -329.8903 -1.4003095e-08 -9.2257065e-13 -3.0145552e-08 -1.1862809e-08 -329.8903 0 Loop time of 0.81129 on 1 procs for 728 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 = -329.882254347 -329.890297031 -329.890297031 Force two-norm initial, final = 1.49866 4.05954e-11 Force max component initial, final = 1.44583 3.74094e-11 Final line search alpha, max atom move = 1 3.74094e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64863 | 0.64863 | 0.64863 | 0.0 | 79.95 Neigh | 0.025532 | 0.025532 | 0.025532 | 0.0 | 3.15 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.09 Other | | 0.1175 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 640675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640675 -329.81804 -329.81804 344.12237 -43.16274 46.139201 1029.3907 -329.81804 0 640700 -329.82386 -329.82386 -12.240021 -62.585569 -0.80704857 26.672553 -329.82386 0 640800 -329.82418 -329.82418 0.12884935 3.0636647 4.3030856 -6.9802022 -329.82418 0 640900 -329.82419 -329.82419 -0.34201489 -0.3481126 -0.3011027 -0.37682936 -329.82419 0 641000 -329.82419 -329.82419 -0.0085882077 -0.31172784 0.015484643 0.27047857 -329.82419 0 641100 -329.82419 -329.82419 5.4004385e-05 -4.396916e-06 0.00012729931 3.9110756e-05 -329.82419 0 641196 -329.82419 -329.82419 -2.6049257e-05 -2.95364e-05 -2.2006852e-05 -2.6604518e-05 -329.82419 0 Loop time of 0.638371 on 1 procs for 521 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.818035361 -329.824192818 -329.824192818 Force two-norm initial, final = 1.32358 6.04315e-08 Force max component initial, final = 1.27748 3.66712e-08 Final line search alpha, max atom move = 1 3.66712e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47819 | 0.47819 | 0.47819 | 0.0 | 74.91 Neigh | 0.05871 | 0.05871 | 0.05871 | 0.0 | 9.20 Comm | 0.01489 | 0.01489 | 0.01489 | 0.0 | 2.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.08592 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 641196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641196 -329.76395 -329.76395 280.31115 -59.504473 31.539377 868.89854 -329.76395 0 641200 -329.76504 -329.76504 -259.9385 -505.04049 -649.81334 375.03833 -329.76504 0 641300 -329.76827 -329.76827 -2.422219 -4.1125794 -3.7603913 0.60631354 -329.76827 0 641400 -329.76828 -329.76828 0.40745859 0.92423027 -0.64822203 0.94636754 -329.76828 0 641500 -329.76828 -329.76828 0.078231784 0.038457747 0.23361843 -0.037380822 -329.76828 0 641594 -329.76828 -329.76828 0.0043305085 0.047114312 -0.026569677 -0.007553109 -329.76828 0 Loop time of 0.480942 on 1 procs for 398 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 = -329.763945989 -329.768279521 -329.768279521 Force two-norm initial, final = 1.11797 6.94663e-05 Force max component initial, final = 1.07862 5.85078e-05 Final line search alpha, max atom move = 1 5.85078e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36992 | 0.36992 | 0.36992 | 0.0 | 76.92 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 7.35 Comm | 0.027576 | 0.027576 | 0.027576 | 0.0 | 5.73 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.08 Other | | 0.04762 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 89 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 : 641594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641594 -329.71964 -329.71964 217.80073 -63.976655 17.679754 699.6991 -329.71964 0 641600 -329.7215 -329.7215 94.356333 127.34302 -9.9276515 165.65363 -329.7215 0 641700 -329.72243 -329.72243 7.0204204 42.327458 -37.722125 16.455927 -329.72243 0 641800 -329.72244 -329.72244 0.43133175 -0.16290495 2.7036274 -1.2467272 -329.72244 0 641900 -329.72244 -329.72244 0.088605465 0.13554267 0.046987294 0.083286433 -329.72244 0 642000 -329.72244 -329.72244 0.00040015071 0.0017308839 -0.0012179824 0.00068755066 -329.72244 0 642100 -329.72244 -329.72244 1.3592341e-06 -4.0387039e-05 2.4644799e-05 1.9819942e-05 -329.72244 0 642109 -329.72244 -329.72244 0.00027930826 0.00036637301 0.00017279888 0.00029875289 -329.72244 0 Loop time of 0.519383 on 1 procs for 515 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 = -329.719643986 -329.722441087 -329.722441087 Force two-norm initial, final = 0.901386 6.29309e-07 Force max component initial, final = 0.868789 4.55045e-07 Final line search alpha, max atom move = 1 4.55045e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39625 | 0.39625 | 0.39625 | 0.0 | 76.29 Neigh | 0.043154 | 0.043154 | 0.043154 | 0.0 | 8.31 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 2.74 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.06513 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 642109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642109 -329.68505 -329.68505 164.54229 -46.654025 8.3434583 531.93744 -329.68505 0 642200 -329.68666 -329.68666 3.8100801 3.3586735 3.0803685 4.9911984 -329.68666 0 642300 -329.68668 -329.68668 0.38102485 0.52955833 0.019371955 0.59414426 -329.68668 0 642400 -329.68668 -329.68668 0.15209287 0.43706048 0.28826297 -0.26904483 -329.68668 0 642500 -329.68668 -329.68668 -0.022035844 0.039474062 0.04688597 -0.15246756 -329.68668 0 642600 -329.68668 -329.68668 0.0014473903 0.0034144605 0.0028248848 -0.0018971745 -329.68668 0 642692 -329.68668 -329.68668 -0.026315145 -0.016678828 -0.030811576 -0.03145503 -329.68668 0 Loop time of 0.760006 on 1 procs for 583 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.685054751 -329.686677562 -329.686677562 Force two-norm initial, final = 0.684979 5.87855e-05 Force max component initial, final = 0.660609 3.90611e-05 Final line search alpha, max atom move = 1 3.90611e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62309 | 0.62309 | 0.62309 | 0.0 | 81.98 Neigh | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.28 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 4.25 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.07895 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 642692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642692 -329.66062 -329.66062 119.26077 -13.122031 3.1319511 367.7724 -329.66062 0 642700 -329.66117 -329.66117 51.25396 64.672736 119.78702 -30.697873 -329.66117 0 642800 -329.66141 -329.66141 -0.37000095 -0.55881072 -0.48407245 -0.067119665 -329.66141 0 642900 -329.66141 -329.66141 -0.488703 -0.15834165 -0.61872982 -0.68903754 -329.66141 0 643000 -329.66141 -329.66141 -0.38817335 -0.71047795 -0.079152908 -0.37488919 -329.66141 0 643100 -329.66141 -329.66141 0.048233695 -0.33971589 0.031787607 0.45262937 -329.66141 0 643200 -329.66141 -329.66141 -0.016960402 0.04830674 -0.086007518 -0.013180427 -329.66141 0 643300 -329.66141 -329.66141 -0.012528146 0.0094649486 -0.059371499 0.012322111 -329.66141 0 643400 -329.66141 -329.66141 -0.00022032096 -0.0032178487 -0.0038423116 0.0063991975 -329.66141 0 643500 -329.66141 -329.66141 3.5679382e-05 2.6965155e-05 1.9079585e-05 6.0993405e-05 -329.66141 0 643600 -329.66141 -329.66141 -3.4783619e-06 -7.804607e-06 -1.1558273e-05 8.9277944e-06 -329.66141 0 643700 -329.66141 -329.66141 -2.0182288e-08 1.4677627e-07 -3.3910537e-08 -1.734126e-07 -329.66141 0 643781 -329.66141 -329.66141 -1.9527125e-08 -1.7091552e-08 -1.8404032e-08 -2.3085789e-08 -329.66141 0 Loop time of 1.58693 on 1 procs for 1089 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.660621539 -329.66141054 -329.66141054 Force two-norm initial, final = 0.472325 4.39662e-11 Force max component initial, final = 0.456799 2.86732e-11 Final line search alpha, max atom move = 1 2.86732e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 81.50 Neigh | 0.068427 | 0.068427 | 0.068427 | 0.0 | 4.31 Comm | 0.042868 | 0.042868 | 0.042868 | 0.0 | 2.70 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.07 Other | | 0.1809 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643781 -329.64709 -329.64709 71.051118 10.668359 0.48949378 201.9955 -329.64709 0 643800 -329.64732 -329.64732 7.5263918 2.6725136 5.4212862 14.485376 -329.64732 0 643900 -329.64734 -329.64734 -0.47705437 0.84212057 -0.8111702 -1.4621135 -329.64734 0 644000 -329.64734 -329.64734 -0.88460241 -0.26212887 -0.96396756 -1.4277108 -329.64734 0 644100 -329.64734 -329.64734 -0.70744108 -1.0973238 -0.31469781 -0.71030166 -329.64734 0 644200 -329.64734 -329.64734 -0.025151357 -0.066692528 -0.0052061713 -0.0035553731 -329.64734 0 644300 -329.64734 -329.64734 -0.0012954792 0.0030469485 -0.0035115873 -0.0034217989 -329.64734 0 644400 -329.64734 -329.64734 -5.8535806e-05 -0.00010115497 1.6127675e-05 -9.0580123e-05 -329.64734 0 644500 -329.64734 -329.64734 2.122831e-09 -6.0790867e-08 5.4978233e-08 1.2181127e-08 -329.64734 0 644586 -329.64734 -329.64734 -5.8682264e-09 -7.6739527e-09 -1.0050476e-08 1.1974983e-10 -329.64734 0 Loop time of 0.964953 on 1 procs for 805 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.647085944 -329.647337569 -329.647337569 Force two-norm initial, final = 0.260012 1.73164e-11 Force max component initial, final = 0.250919 1.24857e-11 Final line search alpha, max atom move = 1 1.24857e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7987 | 0.7987 | 0.7987 | 0.0 | 82.77 Neigh | 0.039395 | 0.039395 | 0.039395 | 0.0 | 4.08 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.71 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.08 Other | | 0.09008 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 644586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644586 -329.64495 -329.64495 11.533958 4.4101389 -0.75308868 30.944824 -329.64495 0 644600 -329.64496 -329.64496 0.84882332 0.77928933 -0.46165002 2.2288307 -329.64496 0 644700 -329.64497 -329.64497 -0.70795075 -1.587143 -0.1455064 -0.39120287 -329.64497 0 644800 -329.64497 -329.64497 -0.80134403 -0.082152463 -0.92013951 -1.4017401 -329.64497 0 644900 -329.64497 -329.64497 -0.49158192 -1.0612718 -0.38578891 -0.027685009 -329.64497 0 645000 -329.64497 -329.64497 0.29962693 0.010663712 0.42237943 0.46583766 -329.64497 0 645100 -329.64497 -329.64497 0.042459641 0.037425082 0.074137767 0.015816074 -329.64497 0 645102 -329.64497 -329.64497 0.021949024 0.029882261 -0.028372819 0.064337628 -329.64497 0 Loop time of 0.719284 on 1 procs for 516 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.644946353 -329.64496593 -329.64496593 Force two-norm initial, final = 0.043081 0.000112395 Force max component initial, final = 0.0384422 7.99254e-05 Final line search alpha, max atom move = 1 7.99254e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61591 | 0.61591 | 0.61591 | 0.0 | 85.63 Neigh | 0.0072649 | 0.0072649 | 0.0072649 | 0.0 | 1.01 Comm | 0.012548 | 0.012548 | 0.012548 | 0.0 | 1.74 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.08 Other | | 0.08291 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 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 : 645102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645102 -329.65425 -329.65425 -49.534636 -10.373014 -1.4116896 -136.8192 -329.65425 0 645200 -329.65437 -329.65437 2.5018649 3.6631648 0.91768721 2.9247426 -329.65437 0 645300 -329.65437 -329.65437 -0.47374929 -1.0614089 -0.62658421 0.26674525 -329.65437 0 645400 -329.65437 -329.65437 -0.026414434 -0.19051075 0.1087604 0.0025070506 -329.65437 0 645500 -329.65437 -329.65437 0.012754955 0.017908327 0.0091616592 0.011194878 -329.65437 0 645600 -329.65437 -329.65437 0.00070962363 0.0023287876 0.004961179 -0.0051610957 -329.65437 0 645700 -329.65437 -329.65437 -0.00019839296 -0.00036588318 6.4714119e-05 -0.0002940098 -329.65437 0 645800 -329.65437 -329.65437 -6.3581206e-07 -1.2969425e-06 -4.8926509e-07 -1.2122863e-07 -329.65437 0 645804 -329.65437 -329.65437 3.9779718e-06 5.8524776e-06 2.4987494e-06 3.5826883e-06 -329.65437 0 Loop time of 0.646904 on 1 procs for 702 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 = -329.654250123 -329.654373969 -329.654373969 Force two-norm initial, final = 0.176551 9.18557e-09 Force max component initial, final = 0.16997 7.27022e-09 Final line search alpha, max atom move = 1 7.27022e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56723 | 0.56723 | 0.56723 | 0.0 | 87.68 Neigh | 0.009517 | 0.009517 | 0.009517 | 0.0 | 1.47 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 2.53 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.05294 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 645804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645804 -329.67467 -329.67467 -97.575124 0.43224854 -2.3673583 -290.79026 -329.67467 0 645900 -329.67519 -329.67519 1.4252433 8.2690936 -0.020344281 -3.9730193 -329.67519 0 646000 -329.6752 -329.6752 -0.58678665 -0.53269543 -0.36421055 -0.86345398 -329.6752 0 646100 -329.6752 -329.6752 -0.13066659 -0.1200754 -0.10426731 -0.16765705 -329.6752 0 646200 -329.6752 -329.6752 -0.26335316 -0.25815394 -0.26334914 -0.2685564 -329.6752 0 646227 -329.6752 -329.6752 -0.014819177 -0.071882536 0.005720472 0.021704533 -329.6752 0 Loop time of 0.348348 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.674669998 -329.675198677 -329.675198677 Force two-norm initial, final = 0.373364 9.93772e-05 Force max component initial, final = 0.361231 8.92863e-05 Final line search alpha, max atom move = 1 8.92863e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28384 | 0.28384 | 0.28384 | 0.0 | 81.48 Neigh | 0.020491 | 0.020491 | 0.020491 | 0.0 | 5.88 Comm | 0.011128 | 0.011128 | 0.011128 | 0.0 | 3.19 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.12 Other | | 0.03241 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 646227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646227 -329.70558 -329.70558 -135.43671 31.512301 -4.7709108 -433.05152 -329.70558 0 646300 -329.70675 -329.70675 2.285006 5.5197133 -2.6463793 3.9816839 -329.70675 0 646400 -329.70677 -329.70677 -1.5207179 -0.57165572 -4.4807806 0.4902827 -329.70677 0 646500 -329.70677 -329.70677 -0.58473764 -1.1192898 0.65755208 -1.2924753 -329.70677 0 646600 -329.70677 -329.70677 -0.025931614 -0.045730486 -0.038722477 0.0066581227 -329.70677 0 646700 -329.70677 -329.70677 0.098286637 -0.078693713 0.18386838 0.18968525 -329.70677 0 646800 -329.70677 -329.70677 -0.13481956 -0.18145024 -0.14447542 -0.078533013 -329.70677 0 646900 -329.70677 -329.70677 0.035983025 -0.051031088 0.089923031 0.069057131 -329.70677 0 646995 -329.70677 -329.70677 -0.00027579992 0.0011398394 -0.0075819148 0.0056146757 -329.70677 0 Loop time of 1.16462 on 1 procs for 768 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.705578137 -329.706766926 -329.706766926 Force two-norm initial, final = 0.557256 1.64015e-05 Force max component initial, final = 0.537904 9.41648e-06 Final line search alpha, max atom move = 1 9.41648e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9993 | 0.9993 | 0.9993 | 0.0 | 85.80 Neigh | 0.048615 | 0.048615 | 0.048615 | 0.0 | 4.17 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 1.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.07 Other | | 0.09584 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 646995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646995 -329.74645 -329.74645 -176.64489 54.12892 -10.407737 -573.65586 -329.74645 0 647000 -329.74804 -329.74804 -137.50089 -411.62723 1.9998263 -2.8752689 -329.74804 0 647100 -329.74857 -329.74857 4.5044202 -1.0971356 6.9188839 7.6915123 -329.74857 0 647200 -329.74858 -329.74858 0.35980634 1.0535835 -0.67096838 0.6968039 -329.74858 0 647300 -329.74858 -329.74858 0.48195428 1.2061513 -0.37334521 0.6130567 -329.74858 0 647400 -329.74858 -329.74858 0.11318734 0.13792457 0.065526699 0.13611074 -329.74858 0 647500 -329.74858 -329.74858 0.0011469607 0.011610025 0.0073446917 -0.015513835 -329.74858 0 647600 -329.74858 -329.74858 4.729567e-05 0.0005144801 -0.0010031486 0.00063055546 -329.74858 0 647700 -329.74858 -329.74858 1.3774527e-07 1.5637522e-07 1.8946159e-07 6.7398996e-08 -329.74858 0 647774 -329.74858 -329.74858 8.9450005e-10 1.6223907e-08 -4.4799834e-08 3.1259427e-08 -329.74858 0 Loop time of 0.969379 on 1 procs for 779 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7464517 -329.748582825 -329.748582825 Force two-norm initial, final = 0.739288 1.00956e-10 Force max component initial, final = 0.712463 5.56312e-11 Final line search alpha, max atom move = 1 5.56312e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7748 | 0.7748 | 0.7748 | 0.0 | 79.93 Neigh | 0.071366 | 0.071366 | 0.071366 | 0.0 | 7.36 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 2.25 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.1004 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 99 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 : 647774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647774 -329.79731 -329.79731 -228.18804 53.427283 -20.686736 -717.30468 -329.79731 0 647800 -329.80052 -329.80052 11.59239 39.926994 -12.146039 6.9962161 -329.80052 0 647900 -329.80071 -329.80071 9.0039428 7.7096683 26.980192 -7.6780321 -329.80071 0 648000 -329.80071 -329.80071 -0.89083282 -0.71014338 0.49988055 -2.4622356 -329.80071 0 648100 -329.80071 -329.80071 -0.017133392 -0.015983435 -0.035341679 -7.5062514e-05 -329.80071 0 648200 -329.80071 -329.80071 -0.031682879 0.0033632955 -0.039401548 -0.059010383 -329.80071 0 648300 -329.80071 -329.80071 -5.9980132e-05 -9.7317291e-05 0.00023496477 -0.00031758788 -329.80071 0 648400 -329.80071 -329.80071 3.7542909e-06 2.6511197e-06 8.1019614e-06 5.0979147e-07 -329.80071 0 648464 -329.80071 -329.80071 -1.2583735e-07 -1.3549319e-07 -1.2866656e-07 -1.1335229e-07 -329.80071 0 Loop time of 0.824451 on 1 procs for 690 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797305882 -329.80071475 -329.80071475 Force two-norm initial, final = 0.922838 3.15408e-10 Force max component initial, final = 0.890724 1.68195e-10 Final line search alpha, max atom move = 1 1.68195e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65139 | 0.65139 | 0.65139 | 0.0 | 79.01 Neigh | 0.056169 | 0.056169 | 0.056169 | 0.0 | 6.81 Comm | 0.018741 | 0.018741 | 0.018741 | 0.0 | 2.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.09726 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648464 -329.85868 -329.85868 -285.94251 35.37949 -34.37543 -858.8316 -329.85868 0 648500 -329.86351 -329.86351 21.410705 81.978942 -15.900854 -1.8459723 -329.86351 0 648600 -329.86368 -329.86368 4.0100826 1.8849729 7.1591592 2.9861157 -329.86368 0 648700 -329.86368 -329.86368 1.4271516 2.3507769 1.4527581 0.47791982 -329.86368 0 648800 -329.86368 -329.86368 0.68666354 0.22176678 1.6632013 0.17502251 -329.86368 0 648900 -329.86369 -329.86369 0.2914058 0.48743969 0.45057527 -0.063797552 -329.86369 0 649000 -329.86369 -329.86369 0.15520735 0.23302925 0.30747011 -0.074877317 -329.86369 0 649100 -329.86369 -329.86369 0.023765887 -0.0076465581 0.033949604 0.044994614 -329.86369 0 649200 -329.86369 -329.86369 0.00044468581 0.00074883693 0.0046834083 -0.0040981878 -329.86369 0 649300 -329.86369 -329.86369 9.9297736e-07 3.9431696e-06 2.1748047e-06 -3.1390421e-06 -329.86369 0 649400 -329.86369 -329.86369 1.0822745e-06 1.1478101e-06 1.0287313e-06 1.0702821e-06 -329.86369 0 649460 -329.86369 -329.86369 -6.5536664e-10 -4.444562e-09 -5.7948721e-09 8.2733342e-09 -329.86369 0 Loop time of 1.25007 on 1 procs for 996 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858677445 -329.863685665 -329.863685665 Force two-norm initial, final = 1.10301 2.41371e-11 Force max component initial, final = 1.06623 1.02725e-11 Final line search alpha, max atom move = 1 1.02725e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 88.34 Neigh | 0.033701 | 0.033701 | 0.033701 | 0.0 | 2.70 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.13 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.09 Other | | 0.08404 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 649460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649460 -329.93102 -329.93102 -336.70741 16.897172 -45.621883 -981.39751 -329.93102 0 649500 -329.93756 -329.93756 -7.8598752 -9.899833 -7.5789046 -6.100888 -329.93756 0 649600 -329.93775 -329.93775 18.459887 10.261069 21.557078 23.561516 -329.93775 0 649700 -329.93776 -329.93776 0.16243772 0.052384963 -0.46614318 0.90107137 -329.93776 0 649800 -329.93776 -329.93776 0.27292618 0.15294166 0.5035425 0.16229438 -329.93776 0 649900 -329.93776 -329.93776 0.0060567147 -0.012899451 -0.010152205 0.041221801 -329.93776 0 650000 -329.93776 -329.93776 0.0067438626 0.033993093 -0.029890332 0.016128826 -329.93776 0 650100 -329.93776 -329.93776 0.0099390674 0.012464461 0.010402443 0.0069502983 -329.93776 0 650195 -329.93776 -329.93776 -0.00025072909 0.0012492015 -0.00025506665 -0.0017463221 -329.93776 0 Loop time of 1.26134 on 1 procs for 735 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 = -329.93102092 -329.937756634 -329.937756634 Force two-norm initial, final = 1.2601 5.59635e-06 Force max component initial, final = 1.21807 2.16776e-06 Final line search alpha, max atom move = 1 2.16776e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 86.24 Neigh | 0.07764 | 0.07764 | 0.07764 | 0.0 | 6.16 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 2.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.05912 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 650195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650195 -330.01346 -330.01346 -367.01044 10.066509 -47.928721 -1063.1691 -330.01346 0 650200 -330.01948 -330.01948 -196.13433 -717.9223 -186.47013 315.98945 -330.01948 0 650300 -330.02165 -330.02165 80.295426 80.550708 136.66456 23.671005 -330.02165 0 650400 -330.02169 -330.02169 4.010427 5.4938659 2.4387187 4.0986964 -330.02169 0 650500 -330.02169 -330.02169 -0.0029134502 -0.0012967178 0.016078694 -0.023522327 -330.02169 0 650600 -330.02169 -330.02169 0.00056065135 -0.010469588 0.0070564681 0.0050950737 -330.02169 0 650695 -330.02169 -330.02169 -6.4406186e-06 -0.00053002768 0.00075231697 -0.00024161115 -330.02169 0 Loop time of 0.900033 on 1 procs for 500 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.013460204 -330.021692193 -330.021692193 Force two-norm initial, final = 1.36608 1.19935e-06 Force max component initial, final = 1.31913 9.33146e-07 Final line search alpha, max atom move = 1 9.33146e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72782 | 0.72782 | 0.72782 | 0.0 | 80.87 Neigh | 0.063986 | 0.063986 | 0.063986 | 0.0 | 7.11 Comm | 0.027627 | 0.027627 | 0.027627 | 0.0 | 3.07 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.07996 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 650695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650695 -330.10287 -330.10287 -378.1504 2.611476 -42.200238 -1094.8624 -330.10287 0 650700 -330.1097 -330.1097 -219.19938 -739.23825 -247.79884 329.43894 -330.1097 0 650800 -330.11206 -330.11206 -9.4879201 -5.9029453 -8.6946413 -13.866174 -330.11206 0 650900 -330.11209 -330.11209 5.5611796 10.055444 2.6485717 3.9795236 -330.11209 0 651000 -330.1121 -330.1121 -0.76456193 -1.0032846 0.5671065 -1.8575077 -330.1121 0 651100 -330.1121 -330.1121 -0.02986382 -0.093894721 0.039150962 -0.034847701 -330.1121 0 651200 -330.1121 -330.1121 -0.00044325358 0.0017009235 -0.0035536142 0.00052292997 -330.1121 0 651300 -330.1121 -330.1121 4.9412305e-05 3.6264228e-05 2.0529006e-05 9.144368e-05 -330.1121 0 651400 -330.1121 -330.1121 7.3860668e-09 1.9329628e-08 1.4938409e-08 -1.2109837e-08 -330.1121 0 651500 -330.1121 -330.1121 1.6418079e-08 5.431862e-09 2.7063701e-08 1.6758673e-08 -330.1121 0 651558 -330.1121 -330.1121 8.3073982e-09 6.8028996e-09 7.8196674e-09 1.0299628e-08 -330.1121 0 Loop time of 0.982008 on 1 procs for 863 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.102866147 -330.112096013 -330.112096013 Force two-norm initial, final = 1.4086 2.03975e-11 Force max component initial, final = 1.358 1.27777e-11 Final line search alpha, max atom move = 1 1.27777e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77784 | 0.77784 | 0.77784 | 0.0 | 79.21 Neigh | 0.049037 | 0.049037 | 0.049037 | 0.0 | 4.99 Comm | 0.040148 | 0.040148 | 0.040148 | 0.0 | 4.09 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.09 Other | | 0.1139 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 651558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651558 -330.19426 -330.19426 -378.43356 -24.190196 -32.548645 -1078.5618 -330.19426 0 651600 -330.2036 -330.2036 18.569906 38.392047 -0.50130194 17.818973 -330.2036 0 651700 -330.20385 -330.20385 -0.97993504 -0.98101233 -0.11621588 -1.8425769 -330.20385 0 651800 -330.20386 -330.20386 0.11750452 -0.18661504 -0.69188466 1.2310133 -330.20386 0 651900 -330.20386 -330.20386 0.025635948 0.13220772 -0.074270767 0.018970887 -330.20386 0 652000 -330.20386 -330.20386 0.00012530082 0.0025612249 -0.001551135 -0.00063418746 -330.20386 0 652100 -330.20386 -330.20386 0.00013242006 0.00014374416 0.00010784437 0.00014567166 -330.20386 0 652200 -330.20386 -330.20386 -2.7596263e-06 2.4962519e-05 -2.1837696e-05 -1.1403702e-05 -330.20386 0 652300 -330.20386 -330.20386 7.7678151e-08 5.9360402e-08 9.6629311e-08 7.7044738e-08 -330.20386 0 652375 -330.20386 -330.20386 -4.6585415e-08 -3.9396139e-08 -4.2860833e-08 -5.7499273e-08 -330.20386 0 Loop time of 1.04885 on 1 procs for 817 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194262834 -330.203857213 -330.203857213 Force two-norm initial, final = 1.39012 1.01735e-10 Force max component initial, final = 1.33733 7.13112e-11 Final line search alpha, max atom move = 1 7.13112e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89836 | 0.89836 | 0.89836 | 0.0 | 85.65 Neigh | 0.030122 | 0.030122 | 0.030122 | 0.0 | 2.87 Comm | 0.037198 | 0.037198 | 0.037198 | 0.0 | 3.55 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.08 Other | | 0.08214 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652375 -330.28155 -330.28155 -364.81372 -68.790389 -17.315503 -1008.3353 -330.28155 0 652400 -330.29004 -330.29004 49.192822 -15.200724 99.01285 63.766341 -330.29004 0 652500 -330.29061 -330.29061 -0.82907193 -1.380753 -2.7271998 1.620737 -330.29061 0 652600 -330.29063 -330.29063 -1.5591296 -4.8396473 4.3212522 -4.1589938 -330.29063 0 652700 -330.29063 -330.29063 -0.046385543 -0.04698441 -0.2385006 0.14632838 -330.29063 0 652800 -330.29063 -330.29063 -0.041503706 -0.1168168 -0.0030407554 -0.0046535582 -330.29063 0 652900 -330.29063 -330.29063 -0.0818304 -0.13058614 -0.053674233 -0.061230826 -330.29063 0 653000 -330.29063 -330.29063 -0.0017958727 0.0059673998 -0.0033860263 -0.0079689917 -330.29063 0 653100 -330.29063 -330.29063 0.0044883109 0.023744655 -0.012019585 0.0017398629 -330.29063 0 653121 -330.29063 -330.29063 -4.3398953e-05 -0.0062770439 0.00058393235 0.0055629147 -330.29063 0 Loop time of 0.8526 on 1 procs for 746 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 = -330.281551741 -330.290633186 -330.290633186 Force two-norm initial, final = 1.30391 1.04848e-05 Force max component initial, final = 1.24985 7.77643e-06 Final line search alpha, max atom move = 1 7.77643e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68584 | 0.68584 | 0.68584 | 0.0 | 80.44 Neigh | 0.050037 | 0.050037 | 0.050037 | 0.0 | 5.87 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 2.38 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.09546 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653121 -330.35751 -330.35751 -320.8469 -112.12329 10.286152 -860.70356 -330.35751 0 653200 -330.36474 -330.36474 34.54762 20.868594 54.642512 28.131755 -330.36474 0 653300 -330.36483 -330.36483 2.939612 3.1268236 1.9499167 3.7420958 -330.36483 0 653400 -330.36483 -330.36483 0.99776727 0.80927959 0.24693085 1.9370914 -330.36483 0 653500 -330.36483 -330.36483 -0.056169324 -0.10917393 0.0031959634 -0.062530001 -330.36483 0 653518 -330.36483 -330.36483 -0.068644876 0.003751457 -0.12972236 -0.079963724 -330.36483 0 Loop time of 0.757182 on 1 procs for 397 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357513582 -330.364830294 -330.364830294 Force two-norm initial, final = 1.12086 0.000205943 Force max component initial, final = 1.06653 0.000160686 Final line search alpha, max atom move = 1 0.000160686 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58585 | 0.58585 | 0.58585 | 0.0 | 77.37 Neigh | 0.10918 | 0.10918 | 0.10918 | 0.0 | 14.42 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 1.69 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.06 Other | | 0.04888 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 111 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 : 653518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653518 -330.41416 -330.41416 -228.38383 -133.4129 51.732816 -603.4714 -330.41416 0 653600 -330.4183 -330.4183 -1.9820544 -1.0505484 -3.9462171 -0.94939772 -330.4183 0 653700 -330.41834 -330.41834 -0.30238696 -0.7190153 -0.16354948 -0.024596083 -330.41834 0 653800 -330.41834 -330.41834 -1.6585017 -1.6195808 -2.904279 -0.45164532 -330.41834 0 653900 -330.41834 -330.41834 -0.0078354462 -0.05697901 -0.0054305407 0.038903212 -330.41834 0 654000 -330.41834 -330.41834 0.018739256 0.03013662 0.010436725 0.015644422 -330.41834 0 654100 -330.41834 -330.41834 0.005766197 0.0036190353 -0.015805833 0.029485389 -330.41834 0 654102 -330.41834 -330.41834 0.0066014195 0.0048365331 0.0079291703 0.0070385552 -330.41834 0 Loop time of 0.998644 on 1 procs for 584 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414161574 -330.418342551 -330.418342551 Force two-norm initial, final = 0.801201 1.58508e-05 Force max component initial, final = 0.747574 9.81903e-06 Final line search alpha, max atom move = 1 9.81903e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7989 | 0.7989 | 0.7989 | 0.0 | 80.00 Neigh | 0.070895 | 0.070895 | 0.070895 | 0.0 | 7.10 Comm | 0.016554 | 0.016554 | 0.016554 | 0.0 | 1.66 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.1115 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 91 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 : 654102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654102 -330.44515 -330.44515 -93.003833 -126.1458 99.808138 -252.67384 -330.44515 0 654200 -330.44607 -330.44607 -2.0319181 -4.8659187 -3.4126903 2.1828547 -330.44607 0 654300 -330.44608 -330.44608 -0.099355731 -0.1697675 -0.34449531 0.21619561 -330.44608 0 654400 -330.44608 -330.44608 0.41633429 0.77072058 0.19993329 0.27834901 -330.44608 0 654500 -330.44608 -330.44608 0.02082214 -0.25812821 0.024070265 0.29652436 -330.44608 0 654600 -330.44608 -330.44608 -0.11333641 -0.23373814 -0.10167238 -0.0045987014 -330.44608 0 654700 -330.44608 -330.44608 -6.747511e-05 -0.000921168 0.00062974193 8.9000743e-05 -330.44608 0 654800 -330.44608 -330.44608 -0.00021098688 0.00049054636 -0.0026261848 0.0015026778 -330.44608 0 654900 -330.44608 -330.44608 -9.4773592e-07 1.0053509e-06 -1.908421e-07 -3.6577166e-06 -330.44608 0 654912 -330.44608 -330.44608 -1.4599934e-06 -3.6410073e-06 -1.8068715e-06 1.0678986e-06 -330.44608 0 Loop time of 1.00179 on 1 procs for 810 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445147045 -330.446081679 -330.446081679 Force two-norm initial, final = 0.385451 5.21109e-09 Force max component initial, final = 0.312942 4.50942e-09 Final line search alpha, max atom move = 1 4.50942e-09 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85728 | 0.85728 | 0.85728 | 0.0 | 85.57 Neigh | 0.050931 | 0.050931 | 0.050931 | 0.0 | 5.08 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 3.49 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.08 Other | | 0.05764 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 654912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654912 -330.44816 -330.44816 61.479649 -116.4451 161.82207 139.06198 -330.44816 0 655000 -330.44845 -330.44845 -0.35262282 3.3319936 -4.0107152 -0.37914692 -330.44845 0 655100 -330.44846 -330.44846 1.2626825 0.23974529 3.2754903 0.27281182 -330.44846 0 655200 -330.44846 -330.44846 0.40620958 -0.17946751 0.62613664 0.7719596 -330.44846 0 655300 -330.44846 -330.44846 0.14618986 0.14682156 0.29724259 -0.0054945588 -330.44846 0 655400 -330.44846 -330.44846 -0.0012210952 -0.0094260619 0.020032484 -0.014269707 -330.44846 0 655500 -330.44846 -330.44846 0.0055045569 0.015139755 0.0014619817 -8.806602e-05 -330.44846 0 655600 -330.44846 -330.44846 0.0062093175 -0.0085798629 0.021468299 0.0057395162 -330.44846 0 655700 -330.44846 -330.44846 -6.1613865e-05 -0.00011700608 -0.0001025781 3.4742585e-05 -330.44846 0 655800 -330.44846 -330.44846 1.0870646e-09 3.6314583e-08 -1.8784865e-08 -1.4268525e-08 -330.44846 0 655819 -330.44846 -330.44846 -3.7696226e-08 -4.8156892e-08 -3.3330368e-08 -3.1601419e-08 -330.44846 0 Loop time of 1.04378 on 1 procs for 907 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448163775 -330.448457524 -330.448457524 Force two-norm initial, final = 0.307465 8.71413e-11 Force max component initial, final = 0.200401 5.96532e-11 Final line search alpha, max atom move = 1 5.96532e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85055 | 0.85055 | 0.85055 | 0.0 | 81.49 Neigh | 0.023485 | 0.023485 | 0.023485 | 0.0 | 2.25 Comm | 0.036035 | 0.036035 | 0.036035 | 0.0 | 3.45 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.08 Other | | 0.1327 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 655819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655819 -330.42658 -330.42658 172.67582 -132.18996 209.91638 440.30104 -330.42658 0 655900 -330.42823 -330.42823 -2.9151128 -3.7797141 0.8755042 -5.8411286 -330.42823 0 656000 -330.42824 -330.42824 -0.2239601 -0.32556263 -0.12436501 -0.22195266 -330.42824 0 656100 -330.42824 -330.42824 0.45252125 0.38265186 0.68136981 0.29354208 -330.42824 0 656200 -330.42824 -330.42824 0.10641052 -0.39521316 0.27507673 0.43936801 -330.42824 0 656300 -330.42824 -330.42824 -0.00014508586 0.00036591631 -0.0031636213 0.0023624474 -330.42824 0 656355 -330.42824 -330.42824 -5.7637438e-05 6.1518821e-07 8.9456876e-05 -0.00026298438 -330.42824 0 Loop time of 0.418849 on 1 procs for 536 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 = -330.426580444 -330.428243634 -330.428243634 Force two-norm initial, final = 0.646803 8.21054e-07 Force max component initial, final = 0.545297 3.2566e-07 Final line search alpha, max atom move = 1 3.2566e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34368 | 0.34368 | 0.34368 | 0.0 | 82.05 Neigh | 0.022667 | 0.022667 | 0.022667 | 0.0 | 5.41 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 3.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.12 Other | | 0.03878 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 656355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656355 -330.3888 -330.3888 220.17046 -153.98315 222.54303 591.95152 -330.3888 0 656400 -330.39152 -330.39152 -15.901447 -0.061162724 -36.236669 -11.406511 -330.39152 0 656500 -330.39159 -330.39159 -0.78641314 -1.4927414 2.3262677 -3.1927657 -330.39159 0 656600 -330.39159 -330.39159 -0.49291819 -0.42518073 -0.27297454 -0.78059929 -330.39159 0 656700 -330.39159 -330.39159 -0.18884633 -0.13946555 -0.2781735 -0.14889995 -330.39159 0 656800 -330.39159 -330.39159 -0.32112858 -0.23831628 -0.31953618 -0.40553326 -330.39159 0 656900 -330.39159 -330.39159 -2.0506687e-05 -0.00093427563 -0.0002333033 0.0011060589 -330.39159 0 657000 -330.39159 -330.39159 2.7426574e-07 -4.2236182e-06 -4.0386802e-06 9.0850956e-06 -330.39159 0 657100 -330.39159 -330.39159 2.7486703e-08 1.2732572e-07 -1.82621e-07 1.3775538e-07 -330.39159 0 657148 -330.39159 -330.39159 1.5715623e-09 8.0363446e-10 -4.2495354e-09 8.1605878e-09 -330.39159 0 Loop time of 0.975363 on 1 procs for 793 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388801125 -330.39159219 -330.39159219 Force two-norm initial, final = 0.835288 1.3951e-11 Force max component initial, final = 0.733199 1.01063e-11 Final line search alpha, max atom move = 1 1.01063e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84746 | 0.84746 | 0.84746 | 0.0 | 86.89 Neigh | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.49 Comm | 0.043726 | 0.043726 | 0.043726 | 0.0 | 4.48 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.08 Other | | 0.059 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 657148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657148 -330.34236 -330.34236 231.61978 -163.91809 213.56402 645.21342 -330.34236 0 657200 -330.34546 -330.34546 -38.474896 -42.550048 -48.45637 -24.418271 -330.34546 0 657300 -330.34554 -330.34554 5.9986585 7.1719166 6.6394807 4.1845782 -330.34554 0 657400 -330.34554 -330.34554 -0.52779865 -0.37898967 -1.7367969 0.53239061 -330.34554 0 657500 -330.34554 -330.34554 -0.0069914975 -0.022002215 -0.043754122 0.044781845 -330.34554 0 657600 -330.34554 -330.34554 -0.020598041 -0.022335128 -0.022034159 -0.017424836 -330.34554 0 657616 -330.34554 -330.34554 0.0035275024 0.00018548689 0.0031701956 0.0072268248 -330.34554 0 Loop time of 0.57412 on 1 procs for 468 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342359784 -330.345540639 -330.345540639 Force two-norm initial, final = 0.897944 1.38246e-05 Force max component initial, final = 0.799286 8.95107e-06 Final line search alpha, max atom move = 1 8.95107e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 81.11 Neigh | 0.046744 | 0.046744 | 0.046744 | 0.0 | 8.14 Comm | 0.024928 | 0.024928 | 0.024928 | 0.0 | 4.34 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.09 Other | | 0.0362 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657616 -330.2933 -330.2933 223.56109 -154.68064 192.55737 632.80654 -330.2933 0 657700 -330.29626 -330.29626 -5.9134551 -2.3608179 -6.6769383 -8.7026091 -330.29626 0 657800 -330.29627 -330.29627 -0.10668594 0.59530411 -0.85161428 -0.063747654 -330.29627 0 657900 -330.29627 -330.29627 -0.39508306 -1.1039064 0.29603543 -0.3773782 -330.29627 0 658000 -330.29627 -330.29627 -0.00017330059 0.00039774091 -0.00090431065 -1.3332031e-05 -330.29627 0 658100 -330.29627 -330.29627 2.2003288e-05 5.1419193e-06 3.569561e-05 2.5172335e-05 -330.29627 0 658200 -330.29627 -330.29627 -2.9209258e-08 -8.2578063e-08 -2.8862722e-08 2.3813012e-08 -330.29627 0 658300 -330.29627 -330.29627 -1.1607481e-08 -3.1970498e-08 4.5374894e-09 -7.3894363e-09 -330.29627 0 658323 -330.29627 -330.29627 -1.3025236e-09 -8.945792e-10 -1.0533419e-09 -1.9596496e-09 -330.29627 0 Loop time of 0.738443 on 1 procs for 707 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 = -330.293300053 -330.296271638 -330.296271638 Force two-norm initial, final = 0.872747 4.37563e-12 Force max component initial, final = 0.784035 2.4276e-12 Final line search alpha, max atom move = 1 2.4276e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63171 | 0.63171 | 0.63171 | 0.0 | 85.55 Neigh | 0.025271 | 0.025271 | 0.025271 | 0.0 | 3.42 Comm | 0.0322 | 0.0322 | 0.0322 | 0.0 | 4.36 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.04848 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 658323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658323 -330.2464 -330.2464 205.74675 -123.1318 165.49904 574.87303 -330.2464 0 658400 -330.24877 -330.24877 -1.1518807 -5.2787079 7.5020271 -5.6789613 -330.24877 0 658500 -330.2488 -330.2488 4.5796275 -1.1153143 13.932298 0.92189939 -330.2488 0 658600 -330.24881 -330.24881 0.087889422 -0.075066405 0.077560612 0.26117406 -330.24881 0 658700 -330.24881 -330.24881 0.00048434109 0.036846592 -0.0049033398 -0.030490229 -330.24881 0 658800 -330.24881 -330.24881 6.019806e-05 0.00015514019 0.00018364981 -0.00015819582 -330.24881 0 658900 -330.24881 -330.24881 3.5101944e-08 2.9637275e-07 -7.4650302e-06 7.2739633e-06 -330.24881 0 658946 -330.24881 -330.24881 3.5843315e-07 1.892924e-07 2.2317142e-06 -1.3457071e-06 -330.24881 0 Loop time of 0.645979 on 1 procs for 623 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246398178 -330.248805512 -330.248805512 Force two-norm initial, final = 0.78504 3.78953e-09 Force max component initial, final = 0.712363 2.76566e-09 Final line search alpha, max atom move = 1 2.76566e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51796 | 0.51796 | 0.51796 | 0.0 | 80.18 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 4.70 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 5.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05901 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658946 -330.20539 -330.20539 181.74558 -74.655276 134.83583 485.05617 -330.20539 0 659000 -330.20707 -330.20707 1.7886471 2.0638883 2.5764383 0.72561468 -330.20707 0 659100 -330.20709 -330.20709 1.2339053 2.6467092 1.9317333 -0.87672651 -330.20709 0 659200 -330.20709 -330.20709 -0.029100999 -0.21947528 0.098073612 0.034098673 -330.20709 0 659300 -330.20709 -330.20709 0.010682703 0.010788623 0.0062014956 0.01505799 -330.20709 0 659400 -330.20709 -330.20709 0.025982916 0.025438066 0.029228402 0.02328228 -330.20709 0 659500 -330.20709 -330.20709 0.00030274846 -0.00040962267 -0.00059873136 0.0019165994 -330.20709 0 659600 -330.20709 -330.20709 1.0184967e-06 5.7566295e-07 1.2241626e-06 1.2556645e-06 -330.20709 0 659700 -330.20709 -330.20709 1.486015e-08 9.6387132e-08 -9.1006525e-08 3.9199843e-08 -330.20709 0 659773 -330.20709 -330.20709 1.2613283e-09 8.5130967e-10 3.1553136e-09 -2.2263846e-10 -330.20709 0 Loop time of 0.712178 on 1 procs for 827 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 = -330.20539312 -330.207094053 -330.207094053 Force two-norm initial, final = 0.654702 4.66394e-12 Force max component initial, final = 0.60115 3.91088e-12 Final line search alpha, max atom move = 1 3.91088e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61315 | 0.61315 | 0.61315 | 0.0 | 86.09 Neigh | 0.017248 | 0.017248 | 0.017248 | 0.0 | 2.42 Comm | 0.019485 | 0.019485 | 0.019485 | 0.0 | 2.74 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.06135 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 659773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659773 -330.17299 -330.17299 148.49421 -26.488893 100.22301 371.74852 -330.17299 0 659800 -330.17395 -330.17395 7.9710312 13.186134 -12.498776 23.225736 -330.17395 0 659900 -330.17399 -330.17399 5.6725603 7.9544413 8.4322537 0.63098588 -330.17399 0 660000 -330.174 -330.174 -0.25877769 -0.16888397 0.093560808 -0.70100991 -330.174 0 660100 -330.174 -330.174 0.28345744 0.27673037 0.18022023 0.3934217 -330.174 0 660200 -330.174 -330.174 0.00870028 -0.083711419 0.14213586 -0.032323599 -330.174 0 660300 -330.174 -330.174 0.0008060209 0.0038560434 0.0016129932 -0.003050974 -330.174 0 660340 -330.174 -330.174 0.0018417525 0.0017892664 0.0021436796 0.0015923116 -330.174 0 Loop time of 0.436239 on 1 procs for 567 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 = -330.172993177 -330.173997319 -330.173997319 Force two-norm initial, final = 0.496916 4.14246e-06 Force max component initial, final = 0.460784 2.65737e-06 Final line search alpha, max atom move = 1 2.65737e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35309 | 0.35309 | 0.35309 | 0.0 | 80.94 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 6.90 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 3.16 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.12 Other | | 0.0386 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 660340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660340 -330.15088 -330.15088 102.62093 4.3317784 62.320817 241.21019 -330.15088 0 660400 -330.15131 -330.15131 -9.8741856 -0.1033627 -15.593039 -13.926155 -330.15131 0 660500 -330.15131 -330.15131 0.1149331 0.43180297 -0.1644115 0.077407846 -330.15131 0 660600 -330.15131 -330.15131 -0.09134161 -0.059844868 -0.078930504 -0.13524946 -330.15131 0 660700 -330.15131 -330.15131 -0.14267238 -0.18987535 -0.016026593 -0.2221152 -330.15131 0 660800 -330.15131 -330.15131 -0.0042536622 -0.00065319557 -0.0075168333 -0.0045909579 -330.15131 0 660900 -330.15131 -330.15131 -0.0073839877 -0.02424739 0.012569664 -0.010474237 -330.15131 0 661000 -330.15131 -330.15131 -0.00056484808 -0.0013791941 0.00014591145 -0.00046126162 -330.15131 0 661100 -330.15131 -330.15131 1.8544701e-07 -8.7266356e-06 -6.7079147e-06 1.5990891e-05 -330.15131 0 661148 -330.15131 -330.15131 2.1014557e-08 -5.5631827e-08 1.1293434e-07 5.7411604e-09 -330.15131 0 Loop time of 0.66132 on 1 procs for 808 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 = -330.150880332 -330.151314226 -330.151314226 Force two-norm initial, final = 0.321185 1.76588e-10 Force max component initial, final = 0.299015 1.40011e-10 Final line search alpha, max atom move = 1 1.40011e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56285 | 0.56285 | 0.56285 | 0.0 | 85.11 Neigh | 0.014725 | 0.014725 | 0.014725 | 0.0 | 2.23 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.11 Other | | 0.06523 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 661148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661148 -330.13993 -330.13993 43.2989 7.5629217 23.275883 99.057894 -330.13993 0 661200 -330.14002 -330.14002 -0.97115855 -0.19268649 -0.0050526028 -2.7157365 -330.14002 0 661300 -330.14002 -330.14002 -0.54599327 -0.90958415 -0.7019918 -0.026403862 -330.14002 0 661400 -330.14002 -330.14002 -0.060477758 -0.018542655 -0.096748465 -0.066142155 -330.14002 0 661500 -330.14002 -330.14002 -0.02050527 0.01645267 0.1048665 -0.18283498 -330.14002 0 661600 -330.14002 -330.14002 0.00083981977 2.5006194e-05 0.00040974037 0.0020847128 -330.14002 0 661700 -330.14002 -330.14002 -0.00014661878 -0.00089076756 0.00021882644 0.00023208479 -330.14002 0 661800 -330.14002 -330.14002 -1.06418e-05 2.3859365e-05 -1.7710393e-05 -3.807437e-05 -330.14002 0 661890 -330.14002 -330.14002 9.6658896e-08 7.7729461e-08 -2.3504004e-07 4.4728727e-07 -330.14002 0 Loop time of 0.84211 on 1 procs for 742 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.139934145 -330.140018978 -330.140018978 Force two-norm initial, final = 0.132315 6.47628e-10 Force max component initial, final = 0.122807 5.54521e-10 Final line search alpha, max atom move = 1 5.54521e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73929 | 0.73929 | 0.73929 | 0.0 | 87.79 Neigh | 0.0076144 | 0.0076144 | 0.0076144 | 0.0 | 0.90 Comm | 0.017084 | 0.017084 | 0.017084 | 0.0 | 2.03 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.0773 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 18 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 : 661890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661890 -330.14045 -330.14045 -24.66005 -10.828518 -15.574341 -47.577291 -330.14045 0 661900 -330.14047 -330.14047 3.9709764 18.474748 -16.576935 10.015117 -330.14047 0 662000 -330.14048 -330.14048 0.57160304 0.96372127 -0.26323484 1.0143227 -330.14048 0 662100 -330.14048 -330.14048 0.51625378 0.4289147 1.0128884 0.10695821 -330.14048 0 662200 -330.14048 -330.14048 0.4936344 0.77388216 0.047200745 0.6598203 -330.14048 0 662300 -330.14048 -330.14048 -0.032679719 -0.04434001 -0.079119577 0.02542043 -330.14048 0 662400 -330.14048 -330.14048 -0.097081838 -0.071442588 -0.116605 -0.10319793 -330.14048 0 662500 -330.14048 -330.14048 -0.0080986647 -0.01381524 0.015773451 -0.026254205 -330.14048 0 662600 -330.14048 -330.14048 -0.0092841485 0.023756009 -0.036454432 -0.015154023 -330.14048 0 662700 -330.14048 -330.14048 -4.6560343e-07 3.7594301e-05 -4.9130352e-05 1.0139241e-05 -330.14048 0 662800 -330.14048 -330.14048 4.0942778e-07 6.2247956e-07 5.1562828e-07 9.0175503e-08 -330.14048 0 662847 -330.14048 -330.14048 2.7119526e-09 -2.3478463e-08 5.3725261e-09 2.6241794e-08 -330.14048 0 Loop time of 1.61743 on 1 procs for 957 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140448054 -330.140476083 -330.140476083 Force two-norm initial, final = 0.0672188 4.93707e-11 Force max component initial, final = 0.0589858 3.25342e-11 Final line search alpha, max atom move = 1 3.25342e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 85.33 Neigh | 0.0052032 | 0.0052032 | 0.0052032 | 0.0 | 0.32 Comm | 0.052394 | 0.052394 | 0.052394 | 0.0 | 3.24 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.82 Other | | 0.1662 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662847 -330.15233 -330.15233 -86.783508 -19.451574 -53.191441 -187.70751 -330.15233 0 662900 -330.1526 -330.1526 0.55365656 -5.8226749 5.7516739 1.7319707 -330.1526 0 663000 -330.1526 -330.1526 0.00048732367 0.020716095 -0.047034955 0.027780832 -330.1526 0 663100 -330.1526 -330.1526 0.00093727897 0.009787515 -0.010584983 0.0036093048 -330.1526 0 663200 -330.1526 -330.1526 1.5904211e-05 -0.001123875 0.0014604254 -0.0002888378 -330.1526 0 663207 -330.1526 -330.1526 -3.1766026e-06 -1.4737534e-05 -4.7678227e-06 9.9755483e-06 -330.1526 0 Loop time of 0.595455 on 1 procs for 360 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152329538 -330.152604324 -330.152604324 Force two-norm initial, final = 0.252459 3.40683e-07 Force max component initial, final = 0.232713 7.3829e-08 Final line search alpha, max atom move = 1 7.3829e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51689 | 0.51689 | 0.51689 | 0.0 | 86.81 Neigh | 0.027179 | 0.027179 | 0.027179 | 0.0 | 4.56 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 3.66 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.02914 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 663207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663207 -330.17508 -330.17508 -135.12108 -1.4972215 -88.80767 -315.05834 -330.17508 0 663300 -330.17584 -330.17584 5.9302421 2.6449734 8.1386077 7.0071453 -330.17584 0 663400 -330.17584 -330.17584 0.64300866 -0.2347278 1.7029143 0.46083953 -330.17584 0 663500 -330.17584 -330.17584 0.90051864 0.69834881 0.1058747 1.8973324 -330.17584 0 663600 -330.17584 -330.17584 -0.43088065 -0.61241688 -0.3722166 -0.30800847 -330.17584 0 663700 -330.17584 -330.17584 -0.0068204692 -0.0089220106 0.0021103258 -0.013649723 -330.17584 0 663800 -330.17584 -330.17584 -8.632574e-06 6.6858448e-05 -6.4711416e-05 -2.8044754e-05 -330.17584 0 663900 -330.17584 -330.17584 -3.3779879e-07 -1.5071704e-06 -8.1675316e-07 1.3105272e-06 -330.17584 0 664000 -330.17584 -330.17584 9.2851344e-09 5.9812226e-09 7.4540243e-09 1.4420156e-08 -330.17584 0 664014 -330.17584 -330.17584 1.1955659e-08 4.8279986e-09 -2.5316241e-09 3.3570603e-08 -330.17584 0 Loop time of 0.950073 on 1 procs for 807 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 = -330.175076002 -330.1758423 -330.1758423 Force two-norm initial, final = 0.421142 4.29647e-11 Force max component initial, final = 0.390569 4.16176e-11 Final line search alpha, max atom move = 1 4.16176e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79861 | 0.79861 | 0.79861 | 0.0 | 84.06 Neigh | 0.026602 | 0.026602 | 0.026602 | 0.0 | 2.80 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 2.09 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.1041 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 664014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664014 -330.20758 -330.20758 -170.87637 36.336667 -121.02971 -427.93606 -330.20758 0 664100 -330.20899 -330.20899 5.4372018 17.650286 20.976786 -22.315466 -330.20899 0 664200 -330.209 -330.209 -0.80216009 -0.84491246 -1.0659538 -0.49561402 -330.209 0 664300 -330.209 -330.209 -0.87377549 -0.3327853 -1.1030493 -1.1854918 -330.209 0 664400 -330.209 -330.209 0.22017998 0.20772375 0.2497123 0.20310389 -330.209 0 664500 -330.209 -330.209 0.0087857748 0.096281048 -0.051499679 -0.018424044 -330.209 0 664600 -330.209 -330.209 0.037766615 0.063515083 0.052701174 -0.0029164121 -330.209 0 664700 -330.209 -330.209 0.00033807448 0.00080612992 -3.3955115e-05 0.00024204864 -330.209 0 664800 -330.209 -330.209 4.6006777e-05 2.9276698e-05 2.6951103e-05 8.1792528e-05 -330.209 0 664831 -330.209 -330.209 -9.9444853e-07 -1.0397238e-06 -1.0948321e-06 -8.4878979e-07 -330.209 0 Loop time of 1.09037 on 1 procs for 817 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.207577222 -330.209002833 -330.209002833 Force two-norm initial, final = 0.573455 2.38499e-09 Force max component initial, final = 0.530441 1.35692e-09 Final line search alpha, max atom move = 1 1.35692e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92854 | 0.92854 | 0.92854 | 0.0 | 85.16 Neigh | 0.05365 | 0.05365 | 0.05365 | 0.0 | 4.92 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 1.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.07 Other | | 0.08759 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 664831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664831 -330.24791 -330.24791 -197.14934 80.973325 -148.97816 -523.44318 -330.24791 0 664900 -330.25003 -330.25003 12.062911 -15.794526 36.030443 15.952815 -330.25003 0 665000 -330.25007 -330.25007 0.41413867 0.64503439 1.5755865 -0.9782049 -330.25007 0 665100 -330.25007 -330.25007 -0.2699728 0.12189049 -0.069045642 -0.86276325 -330.25007 0 665200 -330.25007 -330.25007 0.0009137552 -0.038709365 0.074158041 -0.032707411 -330.25007 0 665300 -330.25007 -330.25007 -5.9060107e-05 -9.5905069e-05 -3.6221244e-05 -4.5054007e-05 -330.25007 0 665400 -330.25007 -330.25007 7.1416482e-08 1.0354379e-06 -6.9098416e-07 -1.3020426e-07 -330.25007 0 665500 -330.25007 -330.25007 -4.5402731e-08 -2.7628045e-08 -1.2278332e-08 -9.6301814e-08 -330.25007 0 665510 -330.25007 -330.25007 1.4538672e-09 2.7023565e-09 -2.5016067e-09 4.1608517e-09 -330.25007 0 Loop time of 0.883326 on 1 procs for 679 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.247908388 -330.250069997 -330.250069997 Force two-norm initial, final = 0.70612 1.31021e-11 Force max component initial, final = 0.648735 5.15736e-12 Final line search alpha, max atom move = 1 5.15736e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74105 | 0.74105 | 0.74105 | 0.0 | 83.89 Neigh | 0.033919 | 0.033919 | 0.033919 | 0.0 | 3.84 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 3.20 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.08 Other | | 0.07933 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 665510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665510 -330.2932 -330.2932 -217.09142 116.50608 -173.68067 -594.09966 -330.2932 0 665600 -330.296 -330.296 5.223297 15.050999 1.6486885 -1.0297965 -330.296 0 665700 -330.29604 -330.29604 -3.2766508 -9.5992456 -1.8231651 1.5924583 -330.29604 0 665800 -330.29604 -330.29604 0.014584919 -0.10326516 -0.01154743 0.15856734 -330.29604 0 665900 -330.29604 -330.29604 -0.15088078 -0.15300882 -0.11459189 -0.18504164 -330.29604 0 666000 -330.29604 -330.29604 -0.0018534331 -0.0013347467 -0.0020587787 -0.0021667737 -330.29604 0 666100 -330.29604 -330.29604 -4.147586e-07 1.923665e-07 -8.8912657e-07 -5.4751573e-07 -330.29604 0 666200 -330.29604 -330.29604 -1.3685031e-08 -2.0227833e-08 -2.3571734e-08 2.7444752e-09 -330.29604 0 666294 -330.29604 -330.29604 -7.0626556e-10 1.0000551e-10 9.5131527e-10 -3.1701175e-09 -330.29604 0 Loop time of 0.978129 on 1 procs for 784 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.293196149 -330.29603824 -330.29603824 Force two-norm initial, final = 0.807237 9.17256e-12 Force max component initial, final = 0.736185 3.92888e-12 Final line search alpha, max atom move = 1 3.92888e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8263 | 0.8263 | 0.8263 | 0.0 | 84.48 Neigh | 0.02521 | 0.02521 | 0.02521 | 0.0 | 2.58 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 3.45 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.07 Other | | 0.09206 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 666294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666294 -330.33952 -330.33952 -227.46267 136.04188 -194.84797 -623.58191 -330.33952 0 666300 -330.34192 -330.34192 283.89053 279.79327 282.41134 289.46698 -330.34192 0 666400 -330.34275 -330.34275 -0.073365045 1.705569 -2.3994475 0.47378334 -330.34275 0 666500 -330.34277 -330.34277 -0.369586 -0.34243655 -0.26238578 -0.50393567 -330.34277 0 666600 -330.34277 -330.34277 -0.412321 -0.69338697 -0.09510077 -0.44847525 -330.34277 0 666700 -330.34277 -330.34277 0.014699338 -0.015579398 -0.082298605 0.14197602 -330.34277 0 666800 -330.34277 -330.34277 -0.088566577 -0.12068653 -0.046663439 -0.098349758 -330.34277 0 666900 -330.34277 -330.34277 0.0076497419 -0.035292484 0.029569373 0.028672338 -330.34277 0 667000 -330.34277 -330.34277 0.030503912 0.029392155 0.030434365 0.031685217 -330.34277 0 667100 -330.34277 -330.34277 1.1111975e-05 3.3029465e-05 -9.7416858e-06 1.0048145e-05 -330.34277 0 667165 -330.34277 -330.34277 1.5467576e-06 3.2471829e-06 -1.08348e-07 1.5014379e-06 -330.34277 0 Loop time of 0.643754 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339524276 -330.34276748 -330.34276748 Force two-norm initial, final = 0.854589 4.51683e-09 Force max component initial, final = 0.772581 4.02118e-09 Final line search alpha, max atom move = 1 4.02118e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53487 | 0.53487 | 0.53487 | 0.0 | 83.09 Neigh | 0.027591 | 0.027591 | 0.027591 | 0.0 | 4.29 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.12 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.06027 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 667165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667165 -330.38151 -330.38151 -218.3493 143.17471 -208.74827 -589.47434 -330.38151 0 667200 -330.3844 -330.3844 -6.9180402 -0.048510617 -12.129272 -8.5763378 -330.3844 0 667300 -330.38458 -330.38458 -1.9786203 -3.9995293 -2.807301 0.87096958 -330.38458 0 667400 -330.38458 -330.38458 0.055370899 0.37199077 0.1214045 -0.32728257 -330.38458 0 667500 -330.38458 -330.38458 -0.023270445 -0.1636951 -0.036025923 0.12990968 -330.38458 0 667600 -330.38458 -330.38458 -0.0058985369 0.008361539 0.041338805 -0.067395955 -330.38458 0 667700 -330.38458 -330.38458 0.010012463 0.0085113066 -0.057294914 0.078820997 -330.38458 0 667800 -330.38458 -330.38458 -0.077611237 0.023574756 -0.075143206 -0.18126526 -330.38458 0 667900 -330.38458 -330.38458 -0.0011569446 -0.004061856 -0.002691843 0.0032828652 -330.38458 0 668000 -330.38458 -330.38458 -2.3904433e-05 -3.2936347e-05 4.4105677e-05 -8.2882629e-05 -330.38458 0 668100 -330.38458 -330.38458 -2.5894912e-08 -8.615408e-08 1.1466936e-07 -1.0620002e-07 -330.38458 0 668200 -330.38458 -330.38458 6.4899827e-09 5.0466786e-09 -9.6966648e-09 2.4119934e-08 -330.38458 0 668229 -330.38458 -330.38458 -1.8893878e-09 -2.5572358e-09 -7.6667111e-10 -2.3442566e-09 -330.38458 0 Loop time of 1.17892 on 1 procs for 1064 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 = -330.381505328 -330.384583092 -330.384583092 Force two-norm initial, final = 0.821114 5.52846e-12 Force max component initial, final = 0.730188 3.16608e-12 Final line search alpha, max atom move = 1 3.16608e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9935 | 0.9935 | 0.9935 | 0.0 | 84.27 Neigh | 0.050344 | 0.050344 | 0.050344 | 0.0 | 4.27 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.07 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.08 Other | | 0.1095 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 91 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 : 668229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668229 -330.41197 -330.41197 -177.777 143.04237 -208.7683 -467.60507 -330.41197 0 668300 -330.41407 -330.41407 -11.866616 -26.429256 7.0584471 -16.22904 -330.41407 0 668400 -330.41413 -330.41413 -2.9984448 -2.1031703 0.26256883 -7.1547329 -330.41413 0 668500 -330.41413 -330.41413 -0.21339468 0.079003812 -0.46373337 -0.25545448 -330.41413 0 668600 -330.41413 -330.41413 -0.023015838 -0.0022246793 -0.024978702 -0.041844133 -330.41413 0 668700 -330.41413 -330.41413 0.00019604883 -0.00017186159 -1.9253684e-05 0.00077926178 -330.41413 0 668755 -330.41413 -330.41413 8.7922013e-06 -4.8871346e-05 7.6552383e-05 -1.3044335e-06 -330.41413 0 Loop time of 0.793649 on 1 procs for 526 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 = -330.41197107 -330.414129892 -330.414129892 Force two-norm initial, final = 0.679753 2.61858e-07 Force max component initial, final = 0.579122 9.48115e-08 Final line search alpha, max atom move = 1 9.48115e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61963 | 0.61963 | 0.61963 | 0.0 | 78.07 Neigh | 0.077589 | 0.077589 | 0.077589 | 0.0 | 9.78 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.57 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.0675 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 668755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668755 -330.42279 -330.42279 -89.871584 142.95131 -185.63463 -226.93143 -330.42279 0 668800 -330.42348 -330.42348 9.2258619 25.314387 5.9933078 -3.6301089 -330.42348 0 668900 -330.42351 -330.42351 0.66482632 1.2609943 0.70289762 0.030587005 -330.42351 0 669000 -330.42351 -330.42351 1.2187318 1.8167538 1.3078416 0.5315999 -330.42351 0 669100 -330.42351 -330.42351 0.62544415 0.59670895 1.3386128 -0.05898927 -330.42351 0 669200 -330.42351 -330.42351 -1.3528659 -0.95086423 -0.60982602 -2.4979076 -330.42351 0 669300 -330.42351 -330.42351 -0.30815991 -0.121032 -0.55392777 -0.24951995 -330.42351 0 669400 -330.42351 -330.42351 -0.19268342 -0.27148952 -0.38299125 0.076430505 -330.42351 0 669500 -330.42351 -330.42351 -0.022289296 -0.098359038 0.22494904 -0.19345789 -330.42351 0 669600 -330.42351 -330.42351 -0.00071164887 0.0026286606 0.0048486478 -0.009612255 -330.42351 0 669700 -330.42351 -330.42351 3.5864914e-05 -0.00011797924 0.00067065095 -0.00044507697 -330.42351 0 669775 -330.42351 -330.42351 0.00052931821 0.0011278829 0.0011224962 -0.00066242445 -330.42351 0 Loop time of 0.879735 on 1 procs for 1020 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 = -330.422789771 -330.423510563 -330.423510563 Force two-norm initial, final = 0.414294 2.16705e-06 Force max component initial, final = 0.281008 1.39614e-06 Final line search alpha, max atom move = 1 1.39614e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74217 | 0.74217 | 0.74217 | 0.0 | 84.36 Neigh | 0.030967 | 0.030967 | 0.030967 | 0.0 | 3.52 Comm | 0.033672 | 0.033672 | 0.033672 | 0.0 | 3.83 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.07183 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 58 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 : 669775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669775 -330.40702 -330.40702 81.102503 175.67282 -135.42837 203.06306 -330.40702 0 669800 -330.40756 -330.40756 10.381901 6.41605 13.815084 10.914568 -330.40756 0 669900 -330.40761 -330.40761 -0.38967935 -0.30797929 -1.1225035 0.26144474 -330.40761 0 670000 -330.40762 -330.40762 2.3159939 2.3857233 1.8135205 2.7487379 -330.40762 0 670100 -330.40762 -330.40762 -0.069926568 0.056266242 -0.070710948 -0.195335 -330.40762 0 670200 -330.40762 -330.40762 -3.5628624e-05 0.0026878291 -0.0021289274 -0.00066578752 -330.40762 0 670300 -330.40762 -330.40762 -1.1780205e-05 -1.2990943e-05 -1.6218417e-05 -6.131253e-06 -330.40762 0 670400 -330.40762 -330.40762 -1.3496183e-08 -3.3761406e-08 4.2040818e-08 -4.8767961e-08 -330.40762 0 670419 -330.40762 -330.40762 -1.9312878e-08 -2.7189422e-08 -1.7633331e-08 -1.311588e-08 -330.40762 0 Loop time of 0.92304 on 1 procs for 644 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 = -330.407017899 -330.407621184 -330.407621184 Force two-norm initial, final = 0.382917 4.35304e-11 Force max component initial, final = 0.251431 3.36625e-11 Final line search alpha, max atom move = 1 3.36625e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78912 | 0.78912 | 0.78912 | 0.0 | 85.49 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 2.96 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 3.29 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.07555 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 670419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670419 -330.36075 -330.36075 311.13504 237.065 -79.160544 775.50065 -330.36075 0 670500 -330.36523 -330.36523 0.31235869 30.339597 -11.837658 -17.564862 -330.36523 0 670600 -330.36533 -330.36533 1.5434937 2.4004156 1.0458675 1.1841978 -330.36533 0 670700 -330.36533 -330.36533 0.86536415 0.90272122 0.4946264 1.1987448 -330.36533 0 670800 -330.36533 -330.36533 -6.405295 -9.2603079 -4.1902914 -5.7652858 -330.36533 0 670900 -330.36533 -330.36533 0.042887791 -0.48148118 0.094467576 0.51567698 -330.36533 0 671000 -330.36533 -330.36533 0.22493691 0.29301657 0.20200095 0.17979322 -330.36533 0 671100 -330.36533 -330.36533 0.0049905608 -0.048559499 -0.036815385 0.10034657 -330.36533 0 671200 -330.36533 -330.36533 0.0062618496 -0.015639294 -0.011907129 0.046331971 -330.36533 0 671300 -330.36533 -330.36533 -0.00016484439 -0.000801031 0.0081937756 -0.0078872778 -330.36533 0 671400 -330.36533 -330.36533 -0.0015308004 -0.0045325107 -0.00020111009 0.00014121956 -330.36533 0 671500 -330.36533 -330.36533 6.1947432e-05 5.4120692e-05 -3.6775847e-05 0.00016849745 -330.36533 0 671600 -330.36533 -330.36533 2.6358098e-08 -3.1230889e-08 -2.3578538e-07 3.4609056e-07 -330.36533 0 671654 -330.36533 -330.36533 4.2121118e-08 5.3024986e-08 3.6858611e-08 3.6479757e-08 -330.36533 0 Loop time of 1.10101 on 1 procs for 1235 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 = -330.360747786 -330.365334756 -330.365334756 Force two-norm initial, final = 1.04542 9.25295e-11 Force max component initial, final = 0.96028 6.56735e-11 Final line search alpha, max atom move = 1 6.56735e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90399 | 0.90399 | 0.90399 | 0.0 | 82.11 Neigh | 0.048339 | 0.048339 | 0.048339 | 0.0 | 4.39 Comm | 0.044449 | 0.044449 | 0.044449 | 0.0 | 4.04 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.10 Other | | 0.1029 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 671654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671654 -330.29199 -330.29199 430.39519 210.20694 -30.407993 1111.3866 -330.29199 0 671700 -330.3003 -330.3003 -25.06932 -20.260132 -25.436298 -29.511528 -330.3003 0 671800 -330.30059 -330.30059 -0.18634386 -0.28733122 -0.50982275 0.23812239 -330.30059 0 671900 -330.3006 -330.3006 0.38794762 1.173536 0.14514378 -0.15483688 -330.3006 0 672000 -330.3006 -330.3006 0.36011902 0.30984597 -0.11879744 0.88930854 -330.3006 0 672100 -330.3006 -330.3006 -0.020944305 0.0099051169 -0.045066766 -0.027671265 -330.3006 0 672200 -330.3006 -330.3006 -0.00057285154 -0.00014192442 -0.00093445082 -0.00064217936 -330.3006 0 672300 -330.3006 -330.3006 -0.0006843479 -0.0017547655 0.00040797009 -0.00070624825 -330.3006 0 672400 -330.3006 -330.3006 1.5938736e-08 -2.6656379e-06 -3.8311613e-06 6.5446154e-06 -330.3006 0 672500 -330.3006 -330.3006 1.583736e-09 -3.8444155e-08 2.3104559e-08 2.0090805e-08 -330.3006 0 672507 -330.3006 -330.3006 -2.7700259e-12 -2.4776129e-09 -2.4248232e-09 4.8941261e-09 -330.3006 0 Loop time of 0.628234 on 1 procs for 853 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 = -330.291987252 -330.3005983 -330.3005983 Force two-norm initial, final = 1.45492 1.02561e-11 Force max component initial, final = 1.37651 6.0602e-12 Final line search alpha, max atom move = 1 6.0602e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5187 | 0.5187 | 0.5187 | 0.0 | 82.56 Neigh | 0.029219 | 0.029219 | 0.029219 | 0.0 | 4.65 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 3.16 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.22 Other | | 0.05894 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 672507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672507 -330.21036 -330.21036 474.72372 142.94907 7.504992 1273.7171 -330.21036 0 672600 -330.22115 -330.22115 -31.787605 -4.9463831 -62.353796 -28.062636 -330.22115 0 672700 -330.22117 -330.22117 -0.33128207 -1.8441556 0.82089345 0.029416001 -330.22117 0 672800 -330.22118 -330.22118 -0.084446918 -0.073643355 -0.33820067 0.15850327 -330.22118 0 672900 -330.22118 -330.22118 -0.0076996141 -0.072347557 0.0553935 -0.0061447851 -330.22118 0 673000 -330.22118 -330.22118 -0.036645423 -0.053198333 -0.021752497 -0.034985441 -330.22118 0 673100 -330.22118 -330.22118 -0.0034127638 -0.0028307268 -0.0037943901 -0.0036131746 -330.22118 0 673200 -330.22118 -330.22118 -0.00010024582 -0.00012685782 -9.9050862e-05 -7.4828775e-05 -330.22118 0 673259 -330.22118 -330.22118 4.0779302e-07 6.6837586e-07 6.698935e-07 -1.1489031e-07 -330.22118 0 Loop time of 0.712351 on 1 procs for 752 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.210359353 -330.221175563 -330.221175563 Force two-norm initial, final = 1.64963 2.13145e-09 Force max component initial, final = 1.57804 8.30271e-10 Final line search alpha, max atom move = 1 8.30271e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59958 | 0.59958 | 0.59958 | 0.0 | 84.17 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.85 Comm | 0.033174 | 0.033174 | 0.033174 | 0.0 | 4.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.05135 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 673259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673259 -330.12325 -330.12325 476.95992 69.615097 30.23261 1331.032 -330.12325 0 673300 -330.13439 -330.13439 -112.51946 -89.607265 -41.699607 -206.25151 -330.13439 0 673400 -330.13466 -330.13466 2.5216147 -5.257184 6.0040348 6.8179932 -330.13466 0 673500 -330.13466 -330.13466 1.6425967 1.9339512 2.6512779 0.34256091 -330.13466 0 673600 -330.13467 -330.13467 -0.00040207452 0.024374788 0.0083259263 -0.033906938 -330.13467 0 673700 -330.13467 -330.13467 0.0011051918 0.012032355 -0.013350751 0.0046339712 -330.13467 0 673800 -330.13467 -330.13467 0.00035534765 7.431611e-06 0.0010946732 -3.6061818e-05 -330.13467 0 673896 -330.13467 -330.13467 2.5196937e-06 2.7292923e-06 2.0800503e-05 -1.5970714e-05 -330.13467 0 Loop time of 0.586912 on 1 procs for 637 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.12325239 -330.134665304 -330.134665304 Force two-norm initial, final = 1.71588 4.5994e-08 Force max component initial, final = 1.6496 2.57878e-08 Final line search alpha, max atom move = 1 2.57878e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45836 | 0.45836 | 0.45836 | 0.0 | 78.10 Neigh | 0.035653 | 0.035653 | 0.035653 | 0.0 | 6.07 Comm | 0.031798 | 0.031798 | 0.031798 | 0.0 | 5.42 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.11 Other | | 0.06037 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673896 -330.03641 -330.03641 458.67871 12.220715 43.007311 1320.8081 -330.03641 0 673900 -330.03937 -330.03937 -385.33898 -835.85097 -1029.3106 709.14457 -330.03937 0 674000 -330.04724 -330.04724 -6.2204922 1.806575 -7.972888 -12.495164 -330.04724 0 674100 -330.0473 -330.0473 -0.30504118 0.32737466 -0.46923193 -0.77326626 -330.0473 0 674200 -330.0473 -330.0473 -0.01432671 -0.16236282 0.14388267 -0.024499977 -330.0473 0 674300 -330.0473 -330.0473 -0.023258954 -0.030517881 -0.018763424 -0.020495557 -330.0473 0 674400 -330.0473 -330.0473 -4.0612839e-07 1.0442235e-05 -3.3203224e-05 2.1542605e-05 -330.0473 0 674500 -330.0473 -330.0473 2.1902425e-06 3.9514407e-06 2.6435307e-06 -2.4243988e-08 -330.0473 0 674600 -330.0473 -330.0473 -2.0476514e-09 4.8475996e-08 -2.6252696e-08 -2.8366255e-08 -330.0473 0 674618 -330.0473 -330.0473 -1.5226514e-08 -1.0431512e-08 -2.1205989e-08 -1.4042043e-08 -330.0473 0 Loop time of 1.05203 on 1 procs for 722 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.036409816 -330.04729928 -330.04729928 Force two-norm initial, final = 1.69986 3.49243e-11 Force max component initial, final = 1.63749 2.62988e-11 Final line search alpha, max atom move = 1 2.62988e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80546 | 0.80546 | 0.80546 | 0.0 | 76.56 Neigh | 0.12651 | 0.12651 | 0.12651 | 0.0 | 12.03 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 2.09 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.09705 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 97 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 : 674618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674618 -329.95436 -329.95436 432.05897 -17.707591 51.449804 1262.4347 -329.95436 0 674700 -329.96394 -329.96394 13.862322 4.6825463 24.614624 12.289795 -329.96394 0 674800 -329.96403 -329.96403 4.9391401 6.7201009 7.5452447 0.55207464 -329.96403 0 674900 -329.96403 -329.96403 1.852742 -0.31569915 1.7209117 4.1530134 -329.96403 0 675000 -329.96403 -329.96403 0.025634882 -0.038060646 0.036594009 0.078371282 -329.96403 0 675067 -329.96403 -329.96403 -0.084425981 -0.059903185 -0.076662266 -0.11671249 -329.96403 0 Loop time of 0.834655 on 1 procs for 449 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 = -329.95436398 -329.964029025 -329.964029025 Force two-norm initial, final = 1.62391 0.000191416 Force max component initial, final = 1.56566 0.000144719 Final line search alpha, max atom move = 1 0.000144719 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61827 | 0.61827 | 0.61827 | 0.0 | 74.07 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 12.14 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 3.54 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.08489 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 675067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675067 -329.94205 -329.94205 103.36961 36.697215 -40.557193 313.96881 -329.94205 0 675100 -329.94262 -329.94262 11.770962 15.77947 7.9834156 11.550002 -329.94262 0 675200 -329.94265 -329.94265 0.095634463 -2.1188437 0.57380715 1.83194 -329.94265 0 675300 -329.94265 -329.94265 0.43174113 1.0211066 -0.020243236 0.29436004 -329.94265 0 675400 -329.94265 -329.94265 0.22770077 0.18969142 0.091177268 0.40223363 -329.94265 0 675500 -329.94265 -329.94265 0.051596064 0.079633635 0.037729708 0.03742485 -329.94265 0 675600 -329.94265 -329.94265 0.0015456492 0.0017040496 0.0013964502 0.0015364477 -329.94265 0 675700 -329.94265 -329.94265 9.4326191e-05 8.8452853e-05 6.3507645e-05 0.00013101807 -329.94265 0 675800 -329.94265 -329.94265 -1.060916e-06 -1.4689944e-06 -6.1680863e-07 -1.096945e-06 -329.94265 0 675859 -329.94265 -329.94265 1.3932043e-09 -1.3960271e-09 -4.1302481e-09 9.705888e-09 -329.94265 0 Loop time of 1.2829 on 1 procs for 792 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 = -329.942054106 -329.942646546 -329.942646546 Force two-norm initial, final = 0.407829 2.34786e-11 Force max component initial, final = 0.389515 1.20406e-11 Final line search alpha, max atom move = 1 1.20406e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 79.45 Neigh | 0.032053 | 0.032053 | 0.032053 | 0.0 | 2.50 Comm | 0.048072 | 0.048072 | 0.048072 | 0.0 | 3.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.1825 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 675859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675859 -329.85845 -329.85845 404.10926 -21.283813 52.973804 1180.6378 -329.85845 0 675900 -329.86633 -329.86633 -16.980565 15.980815 -21.41661 -45.505902 -329.86633 0 676000 -329.86662 -329.86662 -0.47707783 -0.48021362 -0.26134194 -0.68967794 -329.86662 0 676100 -329.86662 -329.86662 -0.54254388 -0.45183712 -0.86502849 -0.31076602 -329.86662 0 676200 -329.86662 -329.86662 -0.85041135 -0.17224897 -0.50906256 -1.8699225 -329.86662 0 676300 -329.86662 -329.86662 -0.081797703 -0.075817949 -0.0079033093 -0.16167185 -329.86662 0 676400 -329.86662 -329.86662 -0.068349531 -0.15700043 0.084551174 -0.13259934 -329.86662 0 676500 -329.86662 -329.86662 -0.24958989 -0.30360828 -0.45423688 0.0090754921 -329.86662 0 676600 -329.86662 -329.86662 0.033726435 0.040837841 0.019665758 0.040675706 -329.86662 0 676700 -329.86662 -329.86662 -8.4626205e-07 3.3221712e-05 7.7404201e-05 -0.0001131647 -329.86662 0 676719 -329.86662 -329.86662 -2.4589297e-06 -1.3466508e-05 6.9768693e-06 -8.8715071e-07 -329.86662 0 Loop time of 0.841608 on 1 procs for 860 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 = -329.858451923 -329.866620865 -329.866620865 Force two-norm initial, final = 1.51765 4.37699e-08 Force max component initial, final = 1.46484 1.67168e-08 Final line search alpha, max atom move = 1 1.67168e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69874 | 0.69874 | 0.69874 | 0.0 | 83.02 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 2.77 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.31 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.09 Other | | 0.09914 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 71 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 : 676719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676719 -329.79434 -329.79434 345.88699 -41.765055 44.842056 1034.584 -329.79434 0 676800 -329.80042 -329.80042 -14.26939 -19.680433 -4.0962632 -19.031474 -329.80042 0 676900 -329.80051 -329.80051 0.58693839 4.5092796 3.7034653 -6.4519297 -329.80051 0 677000 -329.80051 -329.80051 -0.3780272 -0.50309832 -0.34810727 -0.28287601 -329.80051 0 677100 -329.80051 -329.80051 -0.00074877189 0.010536926 0.022016237 -0.034799478 -329.80051 0 677200 -329.80051 -329.80051 -5.0656231e-05 -7.9592296e-05 -7.7448166e-06 -6.4631582e-05 -329.80051 0 677300 -329.80051 -329.80051 -7.291384e-08 1.946849e-06 -1.5839939e-06 -5.8159664e-07 -329.80051 0 677400 -329.80051 -329.80051 -9.1405039e-10 1.0905185e-09 -3.0707853e-09 -7.6188433e-10 -329.80051 0 677477 -329.80051 -329.80051 3.5225448e-09 8.7761631e-09 9.1198753e-10 8.7948392e-10 -329.80051 0 Loop time of 0.567785 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 = -329.794342198 -329.800510296 -329.800510296 Force two-norm initial, final = 1.33001 1.30393e-11 Force max component initial, final = 1.28406 1.08973e-11 Final line search alpha, max atom move = 1 1.08973e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46049 | 0.46049 | 0.46049 | 0.0 | 81.10 Neigh | 0.036715 | 0.036715 | 0.036715 | 0.0 | 6.47 Comm | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.23 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.05145 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 677477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677477 -329.74025 -329.74025 279.24807 -60.428878 29.794971 868.37812 -329.74025 0 677500 -329.7443 -329.7443 -108.08111 -78.226977 -67.140314 -178.87605 -329.7443 0 677600 -329.74455 -329.74455 -0.40548997 -0.24249335 -1.2197372 0.24576068 -329.74455 0 677700 -329.74455 -329.74455 -0.065105814 0.16173462 -0.11447852 -0.24257355 -329.74455 0 677800 -329.74455 -329.74455 0.26279643 0.42466418 -0.045946115 0.40967122 -329.74455 0 677900 -329.74455 -329.74455 -0.01829487 -0.016440001 -0.011481328 -0.026963282 -329.74455 0 677993 -329.74455 -329.74455 2.2998988e-05 7.7198433e-05 -3.9765144e-05 3.1563677e-05 -329.74455 0 Loop time of 0.650796 on 1 procs for 516 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.74025152 -329.744554051 -329.744554051 Force two-norm initial, final = 1.11735 1.28404e-07 Force max component initial, final = 1.07809 9.58771e-08 Final line search alpha, max atom move = 1 9.58771e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51728 | 0.51728 | 0.51728 | 0.0 | 79.48 Neigh | 0.037894 | 0.037894 | 0.037894 | 0.0 | 5.82 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 2.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.08 Other | | 0.08032 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 677993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677993 -329.69587 -329.69587 215.73072 -64.226297 15.099069 696.31939 -329.69587 0 678000 -329.69773 -329.69773 -24.558019 -7.7565411 2.5563915 -68.473906 -329.69773 0 678100 -329.69862 -329.69862 -14.216352 -14.991208 -15.868967 -11.788882 -329.69862 0 678200 -329.69863 -329.69863 0.023853772 -0.22908167 0.036773083 0.26386991 -329.69863 0 678300 -329.69863 -329.69863 0.56360462 0.62806848 0.87973107 0.18301431 -329.69863 0 678400 -329.69863 -329.69863 0.04727359 0.045213886 0.054427025 0.042179858 -329.69863 0 678500 -329.69863 -329.69863 0.00066642828 0.001061123 0.00060128756 0.00033687428 -329.69863 0 678600 -329.69863 -329.69863 2.6200554e-05 2.1632241e-05 3.5486222e-05 2.1483198e-05 -329.69863 0 678700 -329.69863 -329.69863 -6.4068466e-07 -4.1247831e-07 -4.9713485e-07 -1.0124408e-06 -329.69863 0 678717 -329.69863 -329.69863 9.3949849e-08 -2.6277397e-05 -2.4380524e-05 5.0939771e-05 -329.69863 0 Loop time of 0.847469 on 1 procs for 724 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 = -329.695866191 -329.698625893 -329.698625893 Force two-norm initial, final = 0.897125 7.75708e-08 Force max component initial, final = 0.864683 6.32509e-08 Final line search alpha, max atom move = 1 6.32509e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70934 | 0.70934 | 0.70934 | 0.0 | 83.70 Neigh | 0.021929 | 0.021929 | 0.021929 | 0.0 | 2.59 Comm | 0.017467 | 0.017467 | 0.017467 | 0.0 | 2.06 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.08 Other | | 0.09791 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 678717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678717 -329.66122 -329.66122 161.88286 -45.993215 4.5931594 527.04862 -329.66122 0 678800 -329.6628 -329.6628 -0.70316027 -0.29571957 -0.77792758 -1.0358337 -329.6628 0 678900 -329.66281 -329.66281 -0.70649923 -0.020554362 -0.81961402 -1.2793293 -329.66281 0 679000 -329.66281 -329.66281 0.017346336 0.025766784 0.022224806 0.0040474177 -329.66281 0 679074 -329.66281 -329.66281 0.0005479971 0.0058679887 0.0051622466 -0.009386244 -329.66281 0 Loop time of 0.398883 on 1 procs for 357 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.661220282 -329.662810709 -329.662810709 Force two-norm initial, final = 0.678719 1.57115e-05 Force max component initial, final = 0.654606 1.16572e-05 Final line search alpha, max atom move = 1 1.16572e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29686 | 0.29686 | 0.29686 | 0.0 | 74.42 Neigh | 0.050105 | 0.050105 | 0.050105 | 0.0 | 12.56 Comm | 0.0094326 | 0.0094326 | 0.0094326 | 0.0 | 2.36 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.08 Other | | 0.0421 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 679074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679074 -329.63683 -329.63683 116.16987 -12.653897 -1.0296606 362.19318 -329.63683 0 679100 -329.63756 -329.63756 0.20591882 1.769364 2.7264255 -3.878033 -329.63756 0 679200 -329.6376 -329.6376 -0.11619473 -0.63712066 -0.32355496 0.61209143 -329.6376 0 679300 -329.6376 -329.6376 -0.13330408 -0.18420614 -0.13422455 -0.08148154 -329.6376 0 679400 -329.6376 -329.6376 -0.0245746 -0.089955534 0.11523735 -0.099005616 -329.6376 0 679500 -329.6376 -329.6376 0.00043959967 0.0015378971 0.0061681877 -0.0063872859 -329.6376 0 679549 -329.6376 -329.6376 -1.7333227e-05 -1.6523185e-05 -1.5779973e-05 -1.9696522e-05 -329.6376 0 Loop time of 0.381562 on 1 procs for 475 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 = -329.636834691 -329.637599863 -329.637599863 Force two-norm initial, final = 0.465229 4.41252e-08 Force max component initial, final = 0.449915 2.44662e-08 Final line search alpha, max atom move = 1 2.44662e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30719 | 0.30719 | 0.30719 | 0.0 | 80.51 Neigh | 0.025619 | 0.025619 | 0.025619 | 0.0 | 6.71 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 3.28 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03568 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679549 -329.62348 -329.62348 68.077981 10.348428 -2.557198 196.44271 -329.62348 0 679600 -329.62371 -329.62371 -0.64336908 -1.2087664 -0.20228339 -0.51905743 -329.62371 0 679700 -329.62371 -329.62371 -0.30648312 -0.32866805 -0.35307824 -0.23770307 -329.62371 0 679800 -329.62371 -329.62371 -0.1792768 -0.20747088 0.090920287 -0.42127981 -329.62371 0 679900 -329.62371 -329.62371 -0.10632157 -0.18219179 0.033190724 -0.16996365 -329.62371 0 680000 -329.62371 -329.62371 -0.11344712 -0.23186717 -0.071946338 -0.036527849 -329.62371 0 680100 -329.62371 -329.62371 -0.00084005263 -0.00089439258 -0.0017299488 0.00010418353 -329.62371 0 680200 -329.62371 -329.62371 1.5134186e-05 5.2438391e-05 -0.00010139267 9.4356837e-05 -329.62371 0 680250 -329.62371 -329.62371 3.1703275e-05 1.8781784e-05 2.7268465e-05 4.9059576e-05 -329.62371 0 Loop time of 0.489428 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.623475747 -329.623714595 -329.623714595 Force two-norm initial, final = 0.252962 7.53607e-08 Force max component initial, final = 0.244046 6.09475e-08 Final line search alpha, max atom move = 1 6.09475e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41704 | 0.41704 | 0.41704 | 0.0 | 85.21 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 2.21 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 3.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.13 Other | | 0.04615 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 680250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680250 -329.62164 -329.62164 9.4876314 3.8178332 -1.4343389 26.0794 -329.62164 0 680300 -329.62166 -329.62166 -0.40030358 -1.1119834 -1.0583647 0.96943736 -329.62166 0 680400 -329.62166 -329.62166 -0.31026934 -0.26707675 0.017539498 -0.68127077 -329.62166 0 680500 -329.62166 -329.62166 -0.20388879 -0.25971649 -0.2608234 -0.091126472 -329.62166 0 680600 -329.62166 -329.62166 -0.1401784 -0.2759789 -0.14228021 -0.0022760807 -329.62166 0 680700 -329.62166 -329.62166 -0.072965839 -0.07675239 -0.055995357 -0.086149771 -329.62166 0 680787 -329.62166 -329.62166 -0.0023793474 -0.013886765 -0.0044467197 0.011195442 -329.62166 0 Loop time of 0.550987 on 1 procs for 537 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.621644073 -329.621661805 -329.621661805 Force two-norm initial, final = 0.0373016 2.62833e-05 Force max component initial, final = 0.0324011 1.7253e-05 Final line search alpha, max atom move = 1 1.7253e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46482 | 0.46482 | 0.46482 | 0.0 | 84.36 Neigh | 0.0061302 | 0.0061302 | 0.0061302 | 0.0 | 1.11 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 4.87 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.10 Other | | 0.05256 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 16 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 : 680787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680787 -329.63139 -329.63139 -50.167595 -10.167768 0.3775139 -140.71253 -329.63139 0 680800 -329.6315 -329.6315 -15.991514 -5.4025175 -16.000364 -26.571659 -329.6315 0 680900 -329.63152 -329.63152 -0.61824809 -1.9061751 0.16210819 -0.11067734 -329.63152 0 681000 -329.63152 -329.63152 -0.43697083 -0.64266064 -1.02701 0.35875817 -329.63152 0 681100 -329.63152 -329.63152 -0.12525814 0.131657 -0.32929973 -0.17813169 -329.63152 0 681200 -329.63152 -329.63152 0.033072014 0.046836705 0.12013918 -0.067759837 -329.63152 0 681300 -329.63152 -329.63152 0.035420029 -0.0025158805 0.060961732 0.047814236 -329.63152 0 681397 -329.63152 -329.63152 -0.00071587813 -0.0016327796 -0.00022035514 -0.00029449968 -329.63152 0 Loop time of 0.70952 on 1 procs for 610 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631386812 -329.631516757 -329.631516757 Force two-norm initial, final = 0.181485 2.34268e-06 Force max component initial, final = 0.174823 2.02851e-06 Final line search alpha, max atom move = 1 2.02851e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56907 | 0.56907 | 0.56907 | 0.0 | 80.21 Neigh | 0.006573 | 0.006573 | 0.006573 | 0.0 | 0.93 Comm | 0.03212 | 0.03212 | 0.03212 | 0.0 | 4.53 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.1011 | | | 14.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 681397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681397 -329.65237 -329.65237 -97.147021 1.6647139 0.82967891 -293.93546 -329.65237 0 681400 -329.65245 -329.65245 96.65846 26.503496 27.943724 235.52816 -329.65245 0 681500 -329.65291 -329.65291 -2.1068731 -3.5630652 -0.40085667 -2.3566974 -329.65291 0 681600 -329.65291 -329.65291 -1.0328286 -1.8703505 0.97150427 -2.1996394 -329.65291 0 681700 -329.65291 -329.65291 -0.77297293 -1.6540665 -0.15857273 -0.50627953 -329.65291 0 681800 -329.65291 -329.65291 0.074790653 -0.064999808 0.61533438 -0.32596261 -329.65291 0 681900 -329.65291 -329.65291 -0.0082956068 -0.0075086524 -0.0027365887 -0.014641579 -329.65291 0 682000 -329.65291 -329.65291 -0.0060855451 -0.0070876359 -0.0050465816 -0.0061224177 -329.65291 0 682100 -329.65291 -329.65291 3.2900367e-05 2.1980533e-05 6.1521541e-05 1.5199026e-05 -329.65291 0 682200 -329.65291 -329.65291 -5.3826408e-09 -5.5784014e-09 -8.2874462e-09 -2.2820747e-09 -329.65291 0 682275 -329.65291 -329.65291 3.6084792e-10 -5.1869416e-10 -4.4468396e-11 1.6457063e-09 -329.65291 0 Loop time of 1.5083 on 1 procs for 878 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 = -329.652374937 -329.652914487 -329.652914487 Force two-norm initial, final = 0.377415 2.40279e-12 Force max component initial, final = 0.365172 2.0446e-12 Final line search alpha, max atom move = 1 2.0446e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3556 | 1.3556 | 1.3556 | 0.0 | 89.88 Neigh | 0.016732 | 0.016732 | 0.016732 | 0.0 | 1.11 Comm | 0.022931 | 0.022931 | 0.022931 | 0.0 | 1.52 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.06 Other | | 0.1119 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 682275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682275 -329.68397 -329.68397 -135.33032 32.655835 -2.0352219 -436.61158 -329.68397 0 682300 -329.6851 -329.6851 -30.189679 1.1942993 -68.192822 -23.570515 -329.6851 0 682400 -329.68518 -329.68518 0.79202843 -0.49489041 1.4862714 1.3847043 -329.68518 0 682500 -329.68518 -329.68518 0.50375649 0.48489165 1.282035 -0.25565714 -329.68518 0 682600 -329.68518 -329.68518 0.32407327 -0.22496125 0.86269995 0.33448111 -329.68518 0 682700 -329.68518 -329.68518 0.07033513 0.036325834 -0.033018673 0.20769823 -329.68518 0 682800 -329.68518 -329.68518 0.08213732 0.05340716 0.14532423 0.047680575 -329.68518 0 682900 -329.68518 -329.68518 0.14338887 0.17788027 0.16016592 0.092120419 -329.68518 0 683000 -329.68518 -329.68518 -0.01755926 -0.014966556 -0.020702962 -0.017008263 -329.68518 0 683100 -329.68518 -329.68518 5.7823469e-06 4.2117705e-06 2.0573272e-05 -7.4380014e-06 -329.68518 0 683200 -329.68518 -329.68518 -5.2522116e-07 -5.8176837e-07 -1.0823216e-06 8.8426488e-08 -329.68518 0 683298 -329.68518 -329.68518 -1.530109e-08 -1.3049253e-08 -2.4515274e-08 -8.3387418e-09 -329.68518 0 Loop time of 1.01331 on 1 procs for 1023 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 = -329.683971835 -329.685179604 -329.685179604 Force two-norm initial, final = 0.561926 3.65821e-11 Force max component initial, final = 0.542377 3.045e-11 Final line search alpha, max atom move = 1 3.045e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81918 | 0.81918 | 0.81918 | 0.0 | 80.84 Neigh | 0.053707 | 0.053707 | 0.053707 | 0.0 | 5.30 Comm | 0.048951 | 0.048951 | 0.048951 | 0.0 | 4.83 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.09 Other | | 0.09036 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 683298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683298 -329.72563 -329.72563 -177.65339 54.853041 -9.3233788 -578.48983 -329.72563 0 683300 -329.72584 -329.72584 -45.607712 -66.295596 -73.114314 2.5867732 -329.72584 0 683400 -329.72778 -329.72778 -9.9397544 -9.9374464 -8.1581214 -11.723696 -329.72778 0 683500 -329.7278 -329.7278 0.097365798 0.59492493 -0.21377549 -0.089052044 -329.7278 0 683600 -329.7278 -329.7278 -0.44509681 -0.22510358 -0.33787938 -0.77230748 -329.7278 0 683700 -329.7278 -329.7278 0.083929237 0.048610092 0.16509619 0.038081434 -329.7278 0 683800 -329.7278 -329.7278 -0.00025724336 0.0019610003 0.00010812619 -0.0028408566 -329.7278 0 683837 -329.7278 -329.7278 -0.00026523386 -0.00017912453 -0.00038299312 -0.00023358394 -329.7278 0 Loop time of 0.563941 on 1 procs for 539 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.725631304 -329.727796712 -329.727796712 Force two-norm initial, final = 0.745567 6.10384e-07 Force max component initial, final = 0.718534 4.75635e-07 Final line search alpha, max atom move = 1 4.75635e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40754 | 0.40754 | 0.40754 | 0.0 | 72.27 Neigh | 0.074336 | 0.074336 | 0.074336 | 0.0 | 13.18 Comm | 0.042449 | 0.042449 | 0.042449 | 0.0 | 7.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.03897 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683837 -329.77732 -329.77732 -230.28176 54.238775 -21.144847 -723.93922 -329.77732 0 683900 -329.78074 -329.78074 2.8713714 5.6617729 -1.4582658 4.4106072 -329.78074 0 684000 -329.78078 -329.78078 1.4455308 1.8915409 2.3709957 0.07405575 -329.78078 0 684100 -329.78078 -329.78078 -0.15546383 -0.12017803 -0.15936905 -0.18684442 -329.78078 0 684200 -329.78078 -329.78078 0.00090012318 0.0017699543 -0.00021697434 0.0011473896 -329.78078 0 684300 -329.78078 -329.78078 4.4212086e-06 -2.8613488e-09 6.6945954e-05 -5.3679467e-05 -329.78078 0 684400 -329.78078 -329.78078 1.4806288e-07 7.588344e-08 7.7429743e-07 -4.0599224e-07 -329.78078 0 684422 -329.78078 -329.78078 4.7473091e-07 4.2467676e-06 -3.1192263e-06 2.9665142e-07 -329.78078 0 Loop time of 0.459408 on 1 procs for 585 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 = -329.777316513 -329.780783257 -329.780783257 Force two-norm initial, final = 0.931444 6.91172e-09 Force max component initial, final = 0.899043 5.27218e-09 Final line search alpha, max atom move = 1 5.27218e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37679 | 0.37679 | 0.37679 | 0.0 | 82.02 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 5.37 Comm | 0.014717 | 0.014717 | 0.014717 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.0426 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 684422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684422 -329.83953 -329.83953 -289.30995 35.473721 -35.27935 -868.12421 -329.83953 0 684500 -329.8446 -329.8446 -9.6943959 -11.317906 7.2386115 -25.003893 -329.8446 0 684600 -329.84463 -329.84463 -6.3785451 -4.3980688 -14.49591 -0.24165672 -329.84463 0 684700 -329.84464 -329.84464 0.027876223 -0.12594227 0.18963655 0.019934383 -329.84464 0 684800 -329.84464 -329.84464 -0.65191446 -0.88012807 -0.54965901 -0.52595632 -329.84464 0 684900 -329.84464 -329.84464 0.0086078757 0.011181836 0.046609928 -0.031968137 -329.84464 0 685000 -329.84464 -329.84464 -4.4160589e-05 -0.00020716545 0.00030453376 -0.00022985008 -329.84464 0 685100 -329.84464 -329.84464 -8.9467734e-05 -6.2870424e-06 -0.00020558608 -5.6530079e-05 -329.84464 0 685148 -329.84464 -329.84464 -0.0001262678 -0.00012445588 -0.00012610895 -0.00012823856 -329.84464 0 Loop time of 0.706471 on 1 procs for 726 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 = -329.839531377 -329.844635568 -329.844635568 Force two-norm initial, final = 1.11496 2.71771e-07 Force max component initial, final = 1.07787 1.5924e-07 Final line search alpha, max atom move = 1 1.5924e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54988 | 0.54988 | 0.54988 | 0.0 | 77.84 Neigh | 0.049884 | 0.049884 | 0.049884 | 0.0 | 7.06 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 3.36 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.08211 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 685148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685148 -329.91284 -329.91284 -342.99687 12.650358 -46.137592 -995.50337 -329.91284 0 685200 -329.9195 -329.9195 -2.4856061 -9.7254618 3.0371408 -0.76849723 -329.9195 0 685300 -329.91974 -329.91974 -7.5769832 -2.211013 -14.909907 -5.61003 -329.91974 0 685400 -329.91975 -329.91975 -0.4097054 -0.53988124 -0.59454888 -0.094686075 -329.91975 0 685500 -329.91975 -329.91975 -0.032091347 -0.15583648 -0.12407999 0.18364243 -329.91975 0 685600 -329.91975 -329.91975 0.025474485 0.15368792 -0.082571272 0.0053068044 -329.91975 0 685700 -329.91975 -329.91975 0.23198431 0.35504544 0.08711797 0.25378954 -329.91975 0 685800 -329.91975 -329.91975 0.015653319 0.063216184 0.00066103448 -0.016917263 -329.91975 0 685900 -329.91975 -329.91975 0.00054105919 0.0028298755 0.026100724 -0.027307422 -329.91975 0 685969 -329.91975 -329.91975 0.0017290056 0.0023481264 0.0010019413 0.0018369492 -329.91975 0 Loop time of 0.918609 on 1 procs for 821 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912842833 -329.919748905 -329.919748905 Force two-norm initial, final = 1.27807 3.91782e-06 Force max component initial, final = 1.23567 2.91321e-06 Final line search alpha, max atom move = 1 2.91321e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73898 | 0.73898 | 0.73898 | 0.0 | 80.45 Neigh | 0.032991 | 0.032991 | 0.032991 | 0.0 | 3.59 Comm | 0.055801 | 0.055801 | 0.055801 | 0.0 | 6.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.08992 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 685969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685969 -329.99675 -329.99675 -377.64253 -0.99077285 -47.428441 -1084.5084 -329.99675 0 686000 -330.00484 -330.00484 1.4757103 -2.9392462 -2.4292352 9.7956124 -330.00484 0 686100 -330.00526 -330.00526 -2.3142852 -7.4058814 -0.23176601 0.69479187 -330.00526 0 686200 -330.00527 -330.00527 -0.026884626 -0.86900616 -0.35553336 1.1438856 -330.00527 0 686300 -330.00527 -330.00527 -0.0035984364 -0.086545583 0.059767319 0.015982955 -330.00527 0 686400 -330.00527 -330.00527 0.017009861 0.0082170008 0.024410414 0.018402169 -330.00527 0 686411 -330.00527 -330.00527 -0.0088081203 -0.0060025157 -0.0075357285 -0.012886117 -330.00527 0 Loop time of 0.603228 on 1 procs for 442 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99674856 -330.005270433 -330.005270433 Force two-norm initial, final = 1.39324 1.99834e-05 Force max component initial, final = 1.34571 1.59924e-05 Final line search alpha, max atom move = 1 1.59924e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44221 | 0.44221 | 0.44221 | 0.0 | 73.31 Neigh | 0.098277 | 0.098277 | 0.098277 | 0.0 | 16.29 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 4.71 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.08 Other | | 0.03378 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 686411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686411 -330.0886 -330.0886 -391.75045 -11.789533 -39.14052 -1124.3213 -330.0886 0 686500 -330.09819 -330.09819 -8.1637299 -5.2413177 -14.745488 -4.5043839 -330.09819 0 686600 -330.09826 -330.09826 -0.80678062 -2.1762294 1.2876084 -1.5317209 -330.09826 0 686700 -330.09826 -330.09826 -2.2194691 -4.2174282 -0.45762259 -1.9833564 -330.09826 0 686800 -330.09826 -330.09826 0.56208619 0.71225894 0.3594756 0.61452403 -330.09826 0 686900 -330.09826 -330.09826 0.32230463 0.33142146 0.3629402 0.27255223 -330.09826 0 687000 -330.09826 -330.09826 0.034099321 -0.082971585 0.13234761 0.052921939 -330.09826 0 687100 -330.09826 -330.09826 0.0078168727 0.024425621 0.014979625 -0.015954628 -330.09826 0 687200 -330.09826 -330.09826 -0.0026973113 -0.0036945176 -0.0036842519 -0.00071316428 -330.09826 0 687300 -330.09826 -330.09826 -0.00018057647 -0.00022385913 -0.00015687469 -0.00016099558 -330.09826 0 687400 -330.09826 -330.09826 -1.5347917e-06 -1.0862077e-07 -3.0789311e-06 -1.4168231e-06 -330.09826 0 687492 -330.09826 -330.09826 4.3833317e-09 3.1575274e-10 1.112476e-08 1.7094828e-09 -330.09826 0 Loop time of 1.46589 on 1 procs for 1081 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 = -330.088602991 -330.098263566 -330.098263566 Force two-norm initial, final = 1.44618 1.71371e-11 Force max component initial, final = 1.39462 1.37947e-11 Final line search alpha, max atom move = 1 1.37947e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 87.23 Neigh | 0.047551 | 0.047551 | 0.047551 | 0.0 | 3.24 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.07 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.08 Other | | 0.108 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 108 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 : 687492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687492 -330.18378 -330.18378 -393.38389 -37.568978 -25.700131 -1116.8826 -330.18378 0 687500 -330.19187 -330.19187 23.318357 50.77734 48.308535 -29.130805 -330.19187 0 687600 -330.19393 -330.19393 2.6332961 -6.5038895 2.976039 11.427739 -330.19393 0 687700 -330.19396 -330.19396 -0.13003215 -1.1303855 0.80825556 -0.067966502 -330.19396 0 687800 -330.19396 -330.19396 0.34476715 0.22497519 0.54166984 0.26765642 -330.19396 0 687900 -330.19396 -330.19396 -0.18012095 -0.16164006 -0.979495 0.6007722 -330.19396 0 688000 -330.19396 -330.19396 -0.12498394 -0.09444006 -0.11607445 -0.16443731 -330.19396 0 688100 -330.19396 -330.19396 -0.074404028 -0.19774112 0.035131209 -0.060602175 -330.19396 0 688200 -330.19396 -330.19396 0.017030605 -0.057221182 0.012997147 0.095315851 -330.19396 0 688300 -330.19396 -330.19396 8.3968776e-05 -0.00024311049 0.0014051339 -0.00091011712 -330.19396 0 688317 -330.19396 -330.19396 -2.2109104e-05 4.9553466e-05 0.00011506464 -0.00023094542 -330.19396 0 Loop time of 1.1082 on 1 procs for 825 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.18378117 -330.193964981 -330.193964981 Force two-norm initial, final = 1.43942 6.81373e-07 Force max component initial, final = 1.38491 2.86434e-07 Final line search alpha, max atom move = 1 2.86434e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83312 | 0.83312 | 0.83312 | 0.0 | 75.18 Neigh | 0.050405 | 0.050405 | 0.050405 | 0.0 | 4.55 Comm | 0.066149 | 0.066149 | 0.066149 | 0.0 | 5.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.08 Other | | 0.1575 | | | 14.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 688317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688317 -330.27637 -330.27637 -380.5229 -78.626079 -5.7242989 -1057.2183 -330.27637 0 688400 -330.28616 -330.28616 11.814094 -0.11058015 19.599212 15.953651 -330.28616 0 688500 -330.28622 -330.28622 0.96678263 0.49054103 5.8035217 -3.3937148 -330.28622 0 688600 -330.28622 -330.28622 -0.54288212 -0.71411328 0.29277183 -1.2073049 -330.28622 0 688700 -330.28622 -330.28622 -0.036909318 -0.058370344 -0.083265102 0.030907493 -330.28622 0 688800 -330.28622 -330.28622 -0.0011933602 -0.0149834 0.0033870905 0.0080162288 -330.28622 0 688891 -330.28622 -330.28622 -4.252146e-06 0.00015424318 -4.6686687e-05 -0.00012031293 -330.28622 0 Loop time of 0.66884 on 1 procs for 574 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 = -330.276374488 -330.286224357 -330.286224357 Force two-norm initial, final = 1.36726 3.84862e-07 Force max component initial, final = 1.31049 1.91092e-07 Final line search alpha, max atom move = 1 1.91092e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 78.77 Neigh | 0.038404 | 0.038404 | 0.038404 | 0.0 | 5.74 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 4.26 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.07443 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 688891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688891 -330.35916 -330.35916 -339.13671 -119.38232 26.320062 -924.34787 -330.35916 0 688900 -330.36566 -330.36566 -29.084891 -117.23489 -64.815559 94.795772 -330.36566 0 689000 -330.36742 -330.36742 43.373761 54.412809 17.986444 57.722031 -330.36742 0 689100 -330.36744 -330.36744 -0.71466047 -0.68419208 -2.7032022 1.2434129 -330.36744 0 689200 -330.36744 -330.36744 -0.25802371 -0.21321468 -1.6053941 1.0445376 -330.36744 0 689300 -330.36744 -330.36744 -0.079030551 -0.067523148 -0.081042604 -0.0885259 -330.36744 0 689400 -330.36744 -330.36744 -0.0031528827 -0.035434315 0.0015982472 0.024377419 -330.36744 0 689500 -330.36744 -330.36744 0.010792827 0.011446038 0.011246467 0.0096859764 -330.36744 0 689595 -330.36744 -330.36744 5.2069234e-06 0.00034517888 0.00031774405 -0.00064730215 -330.36744 0 Loop time of 0.647735 on 1 procs for 704 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 = -330.359162617 -330.367440793 -330.367440793 Force two-norm initial, final = 1.20372 9.94677e-07 Force max component initial, final = 1.14542 8.02317e-07 Final line search alpha, max atom move = 1 8.02317e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 77.23 Neigh | 0.069446 | 0.069446 | 0.069446 | 0.0 | 10.72 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.11 Other | | 0.05703 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 107 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 : 689595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689595 -330.42393 -330.42393 -254.60857 -144.57091 68.935929 -688.19071 -330.42393 0 689600 -330.42726 -330.42726 -156.52788 293.79673 -784.66994 21.289569 -330.42726 0 689700 -330.42918 -330.42918 -1.4334953 -2.59464 1.3396635 -3.0455094 -330.42918 0 689800 -330.4292 -330.4292 1.5048734 0.43556042 3.3188187 0.76024117 -330.4292 0 689900 -330.42921 -330.42921 0.33597121 -0.16349046 3.1354311 -1.964027 -330.42921 0 690000 -330.42921 -330.42921 -0.16858021 -0.41925226 -0.054397041 -0.032091314 -330.42921 0 690100 -330.42921 -330.42921 -0.00067106854 -0.0013420287 -0.0011065018 0.00043532483 -330.42921 0 690200 -330.42921 -330.42921 8.9351583e-05 -0.00017970567 0.00097498924 -0.00052722882 -330.42921 0 690300 -330.42921 -330.42921 -1.3792853e-08 -2.5603693e-08 -1.8716124e-08 2.9412571e-09 -330.42921 0 690400 -330.42921 -330.42921 1.1385731e-09 9.4803901e-09 2.4019212e-09 -8.4665919e-09 -330.42921 0 690404 -330.42921 -330.42921 2.7172854e-09 1.7657484e-08 5.5998756e-09 -1.5105504e-08 -330.42921 0 Loop time of 1.10477 on 1 procs for 809 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423927952 -330.429205605 -330.429205605 Force two-norm initial, final = 0.91249 5.33158e-11 Force max component initial, final = 0.852536 2.18679e-11 Final line search alpha, max atom move = 1 2.18679e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91191 | 0.91191 | 0.91191 | 0.0 | 82.54 Neigh | 0.033503 | 0.033503 | 0.033503 | 0.0 | 3.03 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 3.32 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.1216 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 690404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690404 -330.46372 -330.46372 -126.60345 -143.29167 114.46084 -350.97954 -330.46372 0 690500 -330.46537 -330.46537 -9.7090318 -13.781058 -3.9041255 -11.441912 -330.46537 0 690600 -330.46539 -330.46539 4.4205722 17.859008 5.251244 -9.8485351 -330.46539 0 690700 -330.4654 -330.4654 -0.170481 -0.32645023 0.019431155 -0.20442392 -330.4654 0 690800 -330.4654 -330.4654 -0.0074804946 -0.0018969162 0.027848991 -0.048393559 -330.4654 0 690900 -330.4654 -330.4654 -4.9323748e-05 0.0033668768 -0.0011684575 -0.0023463905 -330.4654 0 691000 -330.4654 -330.4654 4.2676789e-05 -0.00016180849 -0.00015363686 0.00044347572 -330.4654 0 691100 -330.4654 -330.4654 -2.4696631e-06 -3.765603e-06 3.5706043e-06 -7.2139907e-06 -330.4654 0 691200 -330.4654 -330.4654 -2.7053477e-09 -1.2830123e-08 1.5312256e-08 -1.0598176e-08 -330.4654 0 691223 -330.4654 -330.4654 2.8270365e-08 3.9734904e-08 4.0769705e-09 4.099922e-08 -330.4654 0 Loop time of 1.12528 on 1 procs for 819 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.463716342 -330.465398072 -330.465398072 Force two-norm initial, final = 0.509817 7.37188e-11 Force max component initial, final = 0.434695 5.07853e-11 Final line search alpha, max atom move = 1 5.07853e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91168 | 0.91168 | 0.91168 | 0.0 | 81.02 Neigh | 0.078381 | 0.078381 | 0.078381 | 0.0 | 6.97 Comm | 0.047149 | 0.047149 | 0.047149 | 0.0 | 4.19 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.08714 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 691223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691223 -330.47589 -330.47589 4.551507 -139.54106 162.80096 -9.6053841 -330.47589 0 691300 -330.47602 -330.47602 -1.6108868 4.5699951 -8.7813058 -0.62134978 -330.47602 0 691400 -330.47602 -330.47602 -0.94462898 -1.8417737 -1.6868199 0.69470662 -330.47602 0 691500 -330.47602 -330.47602 0.6146373 0.65814978 1.100156 0.085606145 -330.47602 0 691600 -330.47602 -330.47602 0.221099 0.24273403 0.36246264 0.058100344 -330.47602 0 691700 -330.47602 -330.47602 0.070348244 0.096390009 0.06984194 0.044812783 -330.47602 0 691800 -330.47602 -330.47602 0.19673637 0.29260327 0.21502878 0.082577043 -330.47602 0 691900 -330.47602 -330.47602 0.0096242109 0.013883751 0.015931387 -0.00094250539 -330.47602 0 691991 -330.47602 -330.47602 -0.0039024974 -0.0038919333 -0.003600059 -0.0042154999 -330.47602 0 Loop time of 0.575836 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 = -330.475891757 -330.476023955 -330.476023955 Force two-norm initial, final = 0.268161 8.40519e-06 Force max component initial, final = 0.201606 5.2204e-06 Final line search alpha, max atom move = 1 5.2204e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48778 | 0.48778 | 0.48778 | 0.0 | 84.71 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 2.64 Comm | 0.017495 | 0.017495 | 0.017495 | 0.0 | 3.04 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.13 Other | | 0.05448 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 691991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691991 -330.46257 -330.46257 126.43533 -150.46718 217.51363 312.25953 -330.46257 0 692000 -330.46331 -330.46331 -10.928834 16.22929 -65.267985 16.252194 -330.46331 0 692100 -330.46351 -330.46351 0.63531506 1.1497068 0.30178898 0.45444941 -330.46351 0 692200 -330.46351 -330.46351 -0.51097894 0.59799756 -1.3670002 -0.76393418 -330.46351 0 692300 -330.46351 -330.46351 -0.16769442 -0.6276232 0.48098525 -0.3564453 -330.46351 0 692400 -330.46351 -330.46351 0.080206017 0.28862086 0.12463139 -0.1726342 -330.46351 0 692500 -330.46351 -330.46351 0.036024977 -0.016071448 0.05379816 0.070348218 -330.46351 0 692600 -330.46351 -330.46351 0.018590137 0.0031972984 0.020227799 0.032345315 -330.46351 0 692700 -330.46351 -330.46351 0.0022342026 0.014973945 -0.013243202 0.0049718647 -330.46351 0 692735 -330.46351 -330.46351 -6.5532726e-06 0.0015990734 0.0010852498 -0.0027039831 -330.46351 0 Loop time of 0.76318 on 1 procs for 744 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.462568375 -330.463509431 -330.463509431 Force two-norm initial, final = 0.520337 5.42548e-06 Force max component initial, final = 0.386691 3.34824e-06 Final line search alpha, max atom move = 1 3.34824e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65727 | 0.65727 | 0.65727 | 0.0 | 86.12 Neigh | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.60 Comm | 0.033655 | 0.033655 | 0.033655 | 0.0 | 4.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.0516 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 692735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692735 -330.43087 -330.43087 190.34085 -168.84863 238.28576 501.58542 -330.43087 0 692800 -330.43296 -330.43296 4.3983053 4.871304 4.8848994 3.4387124 -330.43296 0 692900 -330.43299 -330.43299 -0.22642235 -0.13900039 -0.20522619 -0.33504046 -330.43299 0 693000 -330.43299 -330.43299 -0.82942176 -0.77702956 -0.80231563 -0.90892008 -330.43299 0 693100 -330.43299 -330.43299 -0.022022948 0.04802847 -0.065404911 -0.048692402 -330.43299 0 693200 -330.43299 -330.43299 -0.018966151 -0.014072139 -0.018232047 -0.024594268 -330.43299 0 693296 -330.43299 -330.43299 -8.9677183e-05 0.00061565136 -0.00064870183 -0.00023598108 -330.43299 0 Loop time of 0.919995 on 1 procs for 561 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430867625 -330.432992135 -330.432992135 Force two-norm initial, final = 0.742713 1.79286e-06 Force max component initial, final = 0.621202 8.03353e-07 Final line search alpha, max atom move = 1 8.03353e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79577 | 0.79577 | 0.79577 | 0.0 | 86.50 Neigh | 0.034495 | 0.034495 | 0.034495 | 0.0 | 3.75 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 1.59 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.07445 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 693296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693296 -330.38871 -330.38871 210.68491 -177.98788 231.55849 578.48413 -330.38871 0 693300 -330.38925 -330.38925 -186.44186 -306.45724 -447.40527 194.53692 -330.38925 0 693400 -330.39138 -330.39138 5.8940479 10.229049 9.7901989 -2.3371045 -330.39138 0 693500 -330.39139 -330.39139 -1.5411307 -1.5836637 -1.3426407 -1.6970876 -330.39139 0 693600 -330.39139 -330.39139 -0.35226971 -0.79287799 0.096908199 -0.36083933 -330.39139 0 693700 -330.39139 -330.39139 -0.0010345985 0.0035153887 -0.0061291032 -0.000490081 -330.39139 0 693800 -330.39139 -330.39139 -3.9159144e-05 -2.7155396e-05 -4.9367334e-05 -4.0954702e-05 -330.39139 0 693897 -330.39139 -330.39139 7.5036119e-08 1.2451915e-07 -2.0183625e-08 1.2077283e-07 -330.39139 0 Loop time of 1.12227 on 1 procs for 601 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388714634 -330.391394553 -330.391394553 Force two-norm initial, final = 0.83089 2.78354e-10 Force max component initial, final = 0.716531 1.54303e-10 Final line search alpha, max atom move = 1 1.54303e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80638 | 0.80638 | 0.80638 | 0.0 | 71.85 Neigh | 0.098695 | 0.098695 | 0.098695 | 0.0 | 8.79 Comm | 0.066015 | 0.066015 | 0.066015 | 0.0 | 5.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.012857 | 0.012857 | 0.012857 | 0.0 | 1.15 Other | | 0.1382 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693897 -330.3425 -330.3425 207.46034 -169.31886 209.52218 582.1777 -330.3425 0 693900 -330.34287 -330.34287 242.31709 207.18168 133.9274 385.84221 -330.34287 0 694000 -330.34512 -330.34512 -1.8433666 -3.9742372 -15.615347 14.059484 -330.34512 0 694100 -330.34512 -330.34512 0.38952951 -0.049974889 0.9790182 0.23954523 -330.34512 0 694200 -330.34512 -330.34512 0.12926735 0.080963132 0.13119714 0.17564176 -330.34512 0 694300 -330.34512 -330.34512 0.0029198702 -0.033258286 0.048515448 -0.0064975507 -330.34512 0 694400 -330.34512 -330.34512 5.1833883e-05 0.00048914761 -7.1417906e-05 -0.00026222805 -330.34512 0 694500 -330.34512 -330.34512 0.00014930115 0.00020220381 9.7426786e-05 0.00014827285 -330.34512 0 694600 -330.34512 -330.34512 2.4176174e-06 2.4215751e-06 -8.9534481e-06 1.3784725e-05 -330.34512 0 694700 -330.34512 -330.34512 2.5968152e-09 4.3685476e-09 3.7502731e-09 -3.2837502e-10 -330.34512 0 694776 -330.34512 -330.34512 -1.7713553e-08 -2.2443071e-09 -3.2080923e-08 -1.8815429e-08 -330.34512 0 Loop time of 0.701367 on 1 procs for 879 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342499385 -330.345123665 -330.345123665 Force two-norm initial, final = 0.823198 4.64488e-11 Force max component initial, final = 0.721205 3.97426e-11 Final line search alpha, max atom move = 1 3.97426e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60347 | 0.60347 | 0.60347 | 0.0 | 86.04 Neigh | 0.0188 | 0.0188 | 0.0188 | 0.0 | 2.68 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 2.74 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.11 Other | | 0.05895 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 694776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694776 -330.29729 -330.29729 192.40137 -138.24281 179.61667 535.83025 -330.29729 0 694800 -330.29935 -330.29935 -3.5567375 5.2154395 -6.8215162 -9.0641358 -330.29935 0 694900 -330.29947 -330.29947 0.43098521 0.9042198 0.34096179 0.047774024 -330.29947 0 695000 -330.29947 -330.29947 -0.038810664 -0.62933793 -0.89796166 1.4108676 -330.29947 0 695100 -330.29947 -330.29947 0.1900082 0.21188455 0.10394079 0.25419926 -330.29947 0 695200 -330.29947 -330.29947 -0.0030748403 0.0089909723 -0.021268968 0.0030534747 -330.29947 0 695300 -330.29947 -330.29947 -0.0001853445 -0.00052239839 -0.00094552332 0.00091188819 -330.29947 0 695400 -330.29947 -330.29947 -5.3448874e-06 -1.3939189e-05 -1.1998137e-05 9.9026637e-06 -330.29947 0 695460 -330.29947 -330.29947 -1.3658097e-05 3.8735566e-06 -9.192141e-05 4.7073564e-05 -330.29947 0 Loop time of 0.89721 on 1 procs for 684 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.297293744 -330.299471666 -330.299471666 Force two-norm initial, final = 0.747212 1.28688e-07 Force max component initial, final = 0.66388 1.13893e-07 Final line search alpha, max atom move = 1 1.13893e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71911 | 0.71911 | 0.71911 | 0.0 | 80.15 Neigh | 0.053458 | 0.053458 | 0.053458 | 0.0 | 5.96 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 4.84 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.08035 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 695460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695460 -330.25713 -330.25713 171.66662 -86.049196 145.7419 455.30715 -330.25713 0 695500 -330.25863 -330.25863 -10.457415 -29.549465 4.798463 -6.6212433 -330.25863 0 695600 -330.25869 -330.25869 2.3084826 3.3986792 0.55432995 2.9724386 -330.25869 0 695700 -330.25869 -330.25869 -0.0063258434 -0.037491544 0.0056647494 0.012849264 -330.25869 0 695800 -330.25869 -330.25869 -0.015045458 -0.021105522 0.0093037318 -0.033334585 -330.25869 0 695900 -330.25869 -330.25869 -6.8839546e-07 -1.7633909e-05 -6.6529848e-06 2.2221707e-05 -330.25869 0 696000 -330.25869 -330.25869 1.6377066e-08 -3.9990602e-08 6.6248019e-08 2.2873781e-08 -330.25869 0 696038 -330.25869 -330.25869 6.034167e-09 7.8666261e-09 7.8493613e-09 2.3865136e-09 -330.25869 0 Loop time of 0.911823 on 1 procs for 578 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.257128923 -330.258689938 -330.258689938 Force two-norm initial, final = 0.62466 1.64602e-11 Force max component initial, final = 0.564187 9.75029e-12 Final line search alpha, max atom move = 1 9.75029e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75462 | 0.75462 | 0.75462 | 0.0 | 82.76 Neigh | 0.024634 | 0.024634 | 0.024634 | 0.0 | 2.70 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 3.82 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.09699 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 696038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696038 -330.22509 -330.22509 143.04787 -29.173118 108.28694 350.02979 -330.22509 0 696100 -330.22601 -330.22601 -1.3918855 -0.97658367 -1.5766725 -1.6224003 -330.22601 0 696200 -330.22602 -330.22602 -0.23399894 -0.52735137 0.4356112 -0.61025666 -330.22602 0 696300 -330.22602 -330.22602 -0.11633509 -0.19635463 0.031717393 -0.18436803 -330.22602 0 696400 -330.22602 -330.22602 -0.0047145138 -0.040116647 -0.027719225 0.05369233 -330.22602 0 696500 -330.22602 -330.22602 -0.00061699973 -0.039794459 -0.023668218 0.061611678 -330.22602 0 696600 -330.22602 -330.22602 -1.0931464e-05 7.2656838e-05 -0.00018135069 7.5899456e-05 -330.22602 0 696615 -330.22602 -330.22602 -1.7301106e-05 -3.055363e-05 -2.5812953e-05 4.4632655e-06 -330.22602 0 Loop time of 0.565793 on 1 procs for 577 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.225087524 -330.226018444 -330.226018444 Force two-norm initial, final = 0.47344 1.64097e-07 Force max component initial, final = 0.433787 5.0329e-08 Final line search alpha, max atom move = 1 5.0329e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4382 | 0.4382 | 0.4382 | 0.0 | 77.45 Neigh | 0.031244 | 0.031244 | 0.031244 | 0.0 | 5.52 Comm | 0.0136 | 0.0136 | 0.0136 | 0.0 | 2.40 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.016194 | 0.016194 | 0.016194 | 0.0 | 2.86 Other | | 0.06643 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 696615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696615 -330.20318 -330.20318 99.82874 7.4572339 67.070366 224.95862 -330.20318 0 696700 -330.20358 -330.20358 -3.3353582 -3.7938545 -3.2261106 -2.9861095 -330.20358 0 696800 -330.20358 -330.20358 0.0014021787 -0.53448756 0.29679277 0.24190132 -330.20358 0 696900 -330.20358 -330.20358 -0.17482393 -0.13714283 -0.24157358 -0.14575538 -330.20358 0 697000 -330.20358 -330.20358 -0.031309447 0.04118688 -0.058483033 -0.076632188 -330.20358 0 697100 -330.20358 -330.20358 0.00050504725 0.00058599583 0.00047292469 0.00045622123 -330.20358 0 697154 -330.20358 -330.20358 1.9178516e-08 -3.3005652e-07 1.390418e-07 2.4855027e-07 -330.20358 0 Loop time of 0.614837 on 1 procs for 539 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 = -330.203178067 -330.203578646 -330.203578646 Force two-norm initial, final = 0.303132 5.71188e-09 Force max component initial, final = 0.278818 1.9074e-09 Final line search alpha, max atom move = 1 1.9074e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49587 | 0.49587 | 0.49587 | 0.0 | 80.65 Neigh | 0.034131 | 0.034131 | 0.034131 | 0.0 | 5.55 Comm | 0.029539 | 0.029539 | 0.029539 | 0.0 | 4.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.08 Other | | 0.05468 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 697154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697154 -330.19238 -330.19238 39.367773 8.9511576 23.591495 85.560665 -330.19238 0 697200 -330.19245 -330.19245 -6.0878166 -7.8731593 -7.7841693 -2.6061211 -330.19245 0 697300 -330.19245 -330.19245 -0.036342193 0.075218234 -0.11644883 -0.067795978 -330.19245 0 697400 -330.19245 -330.19245 -0.25309426 -0.14970019 -0.39859891 -0.21098367 -330.19245 0 697500 -330.19245 -330.19245 -0.26856551 -0.39569538 -0.30418208 -0.10581907 -330.19245 0 697600 -330.19245 -330.19245 -0.016350466 -0.021568311 -0.011335483 -0.016147604 -330.19245 0 697700 -330.19245 -330.19245 -5.2239998e-05 -0.00013990993 3.6789062e-06 -2.0488968e-05 -330.19245 0 697800 -330.19245 -330.19245 -3.1416323e-07 3.3199428e-07 -2.6105281e-07 -1.0134312e-06 -330.19245 0 697839 -330.19245 -330.19245 1.4925295e-06 1.7203214e-05 -8.1285581e-06 -4.5970672e-06 -330.19245 0 Loop time of 0.788036 on 1 procs for 685 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19237541 -330.192448898 -330.192448898 Force two-norm initial, final = 0.116419 2.5455e-08 Force max component initial, final = 0.106054 2.13242e-08 Final line search alpha, max atom move = 1 2.13242e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69972 | 0.69972 | 0.69972 | 0.0 | 88.79 Neigh | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 0.59 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.05 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.06676 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 14 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 : 697839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697839 -330.19295 -330.19295 -31.139206 -14.12198 -20.206871 -59.088766 -330.19295 0 697900 -330.19299 -330.19299 0.21931362 0.24984043 2.4893327 -2.0812323 -330.19299 0 698000 -330.19299 -330.19299 -0.40462217 0.49275527 -1.4575469 -0.24907489 -330.19299 0 698100 -330.19299 -330.19299 0.015508368 0.33804341 -0.17298555 -0.11853276 -330.19299 0 698200 -330.19299 -330.19299 0.047312453 0.25618627 0.096811566 -0.21106048 -330.19299 0 698300 -330.19299 -330.19299 -0.0031302942 -0.002867516 -0.0033044378 -0.0032189288 -330.19299 0 698341 -330.19299 -330.19299 7.0342196e-05 0.00096387547 -0.00015710927 -0.00059573961 -330.19299 0 Loop time of 0.773294 on 1 procs for 502 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 = -330.192954248 -330.192988101 -330.192988101 Force two-norm initial, final = 0.0827425 1.58237e-06 Force max component initial, final = 0.0732438 1.19475e-06 Final line search alpha, max atom move = 1 1.19475e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64724 | 0.64724 | 0.64724 | 0.0 | 83.70 Neigh | 0.0072429 | 0.0072429 | 0.0072429 | 0.0 | 0.94 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 1.52 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.1065 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 698341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698341 -330.20483 -330.20483 -94.470497 -24.896416 -62.312464 -196.20261 -330.20483 0 698400 -330.20511 -330.20511 0.71356668 1.7738843 3.5397288 -3.1729131 -330.20511 0 698500 -330.20512 -330.20512 -0.3581223 0.11360409 -0.75352116 -0.43444984 -330.20512 0 698600 -330.20512 -330.20512 -0.94989425 0.12964149 -0.66312535 -2.3161989 -330.20512 0 698700 -330.20512 -330.20512 0.053174346 0.047649893 0.066751194 0.045121951 -330.20512 0 698800 -330.20512 -330.20512 0.032873206 0.063769961 -0.041130115 0.075979772 -330.20512 0 698900 -330.20512 -330.20512 0.02495187 0.023783333 0.036832433 0.014239845 -330.20512 0 698903 -330.20512 -330.20512 -0.042814678 -0.0098703663 -0.063167882 -0.055405784 -330.20512 0 Loop time of 0.852971 on 1 procs for 562 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.204826306 -330.205118338 -330.205118338 Force two-norm initial, final = 0.26615 0.000108604 Force max component initial, final = 0.243198 7.82913e-05 Final line search alpha, max atom move = 1 7.82913e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74176 | 0.74176 | 0.74176 | 0.0 | 86.96 Neigh | 0.0094476 | 0.0094476 | 0.0094476 | 0.0 | 1.11 Comm | 0.048081 | 0.048081 | 0.048081 | 0.0 | 5.64 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.05303 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 698903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698903 -330.22744 -330.22744 -140.53698 -2.4393958 -101.2475 -317.92403 -330.22744 0 699000 -330.22821 -330.22821 0.67484771 4.4720546 -0.40004902 -2.0474624 -330.22821 0 699100 -330.22821 -330.22821 0.23866358 0.97456177 -0.062265 -0.19630603 -330.22821 0 699200 -330.22821 -330.22821 -0.89383962 -0.75269897 -1.0443422 -0.88447768 -330.22821 0 699300 -330.22822 -330.22822 -0.09655884 0.29421559 -0.21747796 -0.36641415 -330.22822 0 699400 -330.22822 -330.22822 0.00065250873 0.001295696 0.00026569191 0.00039613825 -330.22822 0 699500 -330.22822 -330.22822 -1.0602273e-05 -3.1248095e-05 -2.6345727e-05 2.5787002e-05 -330.22822 0 699600 -330.22822 -330.22822 -1.3062307e-09 -2.5782759e-07 4.0372774e-07 -1.4981885e-07 -330.22822 0 699700 -330.22822 -330.22822 1.9626384e-08 9.9874637e-09 1.9752785e-08 2.9138903e-08 -330.22822 0 699704 -330.22822 -330.22822 8.0761168e-10 8.9908467e-09 4.3699015e-09 -1.0937913e-08 -330.22822 0 Loop time of 1.09431 on 1 procs for 801 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 = -330.22743935 -330.228215125 -330.228215125 Force two-norm initial, final = 0.428411 2.22781e-11 Force max component initial, final = 0.394043 1.35571e-11 Final line search alpha, max atom move = 1 1.35571e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88136 | 0.88136 | 0.88136 | 0.0 | 80.54 Neigh | 0.05751 | 0.05751 | 0.05751 | 0.0 | 5.26 Comm | 0.031393 | 0.031393 | 0.031393 | 0.0 | 2.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1231 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699704 -330.25942 -330.25942 -171.10957 44.790252 -135.75385 -422.36511 -330.25942 0 699800 -330.2608 -330.2608 -4.9988067 -5.8373455 -6.0623788 -3.0966957 -330.2608 0 699900 -330.26081 -330.26081 -0.57328309 -1.7205326 -0.053186965 0.053870296 -330.26081 0 700000 -330.26081 -330.26081 -0.26012301 -0.049913495 -0.25790925 -0.47254628 -330.26081 0 700100 -330.26081 -330.26081 0.022787991 0.025567008 0.022903056 0.01989391 -330.26081 0 700168 -330.26081 -330.26081 0.022415555 0.026791023 0.016286347 0.024169294 -330.26081 0 Loop time of 0.374697 on 1 procs for 464 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 = -330.259416948 -330.26081339 -330.26081339 Force two-norm initial, final = 0.572082 4.96586e-05 Force max component initial, final = 0.52343 3.31937e-05 Final line search alpha, max atom move = 1 3.31937e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30551 | 0.30551 | 0.30551 | 0.0 | 81.53 Neigh | 0.020441 | 0.020441 | 0.020441 | 0.0 | 5.46 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 3.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03606 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 700168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700168 -330.29843 -330.29843 -193.12962 95.242301 -166.33724 -508.29392 -330.29843 0 700200 -330.30038 -330.30038 8.2521409 18.620356 3.6349128 2.5011541 -330.30038 0 700300 -330.30049 -330.30049 -3.973308 -2.6230218 -7.6474994 -1.6494027 -330.30049 0 700400 -330.3005 -330.3005 0.1012125 0.1756603 -0.61583322 0.74381042 -330.3005 0 700500 -330.3005 -330.3005 0.040662074 0.051826415 -0.449965 0.5201248 -330.3005 0 700600 -330.3005 -330.3005 0.025118521 0.046853747 -0.024299061 0.052800877 -330.3005 0 700700 -330.3005 -330.3005 0.0010079941 0.00053785493 0.0039323845 -0.0014462571 -330.3005 0 700800 -330.3005 -330.3005 0.0015596278 0.0028022558 0.00063940435 0.0012372233 -330.3005 0 700900 -330.3005 -330.3005 -1.0118278e-06 -4.0817707e-06 -3.4838312e-06 4.5301186e-06 -330.3005 0 700920 -330.3005 -330.3005 1.2064033e-06 1.4667592e-05 1.4845575e-05 -2.5893956e-05 -330.3005 0 Loop time of 0.58092 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 = -330.298429648 -330.300495176 -330.300495176 Force two-norm initial, final = 0.695924 4.21846e-08 Force max component initial, final = 0.629832 3.20893e-08 Final line search alpha, max atom move = 1 3.20893e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48058 | 0.48058 | 0.48058 | 0.0 | 82.73 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 4.42 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 3.15 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05547 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 700920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700920 -330.34127 -330.34127 -210.24853 130.72105 -193.97801 -567.48865 -330.34127 0 701000 -330.34389 -330.34389 8.274941 10.390517 16.149583 -1.715277 -330.34389 0 701100 -330.34392 -330.34392 -1.167075 -0.8007729 0.0875664 -2.7880186 -330.34392 0 701200 -330.34392 -330.34392 -0.2028476 0.33390007 -0.4651191 -0.47732377 -330.34392 0 701300 -330.34392 -330.34392 -0.30837783 -0.14410973 -0.33885618 -0.44216759 -330.34392 0 701400 -330.34392 -330.34392 -0.0065054966 -0.12030558 -0.021950004 0.12273909 -330.34392 0 701500 -330.34392 -330.34392 -0.0012285485 -0.011146429 0.02798834 -0.020527557 -330.34392 0 701600 -330.34392 -330.34392 -3.3465911e-05 0.0001852038 -0.00060993351 0.00032433198 -330.34392 0 701700 -330.34392 -330.34392 -8.7294681e-08 1.1491953e-06 -5.2753733e-07 -8.83542e-07 -330.34392 0 701773 -330.34392 -330.34392 -2.9664378e-08 -2.9713434e-08 -3.0175333e-08 -2.9104367e-08 -330.34392 0 Loop time of 1.19723 on 1 procs for 853 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341271111 -330.343916548 -330.343916548 Force two-norm initial, final = 0.785258 7.19645e-11 Force max component initial, final = 0.703071 3.73817e-11 Final line search alpha, max atom move = 1 3.73817e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 84.54 Neigh | 0.030208 | 0.030208 | 0.030208 | 0.0 | 2.52 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 4.95 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.08 Other | | 0.09457 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 701773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701773 -330.3837 -330.3837 -215.8294 149.72467 -216.89549 -580.31737 -330.3837 0 701800 -330.38639 -330.38639 -6.8034973 -15.317858 3.2267166 -8.3193503 -330.38639 0 701900 -330.38659 -330.38659 10.737242 7.3656979 13.148964 11.697065 -330.38659 0 702000 -330.38659 -330.38659 0.30198483 0.40022466 0.51641666 -0.010686836 -330.38659 0 702100 -330.38659 -330.38659 -0.0070992561 -0.067140482 -0.056060415 0.10190313 -330.38659 0 702200 -330.38659 -330.38659 0.011562651 -0.019238682 0.0042282181 0.049698417 -330.38659 0 702300 -330.38659 -330.38659 -0.032372844 -0.012962668 -0.072410556 -0.011745309 -330.38659 0 702400 -330.38659 -330.38659 -0.0018105665 -0.0059710161 -0.0031934894 0.003732806 -330.38659 0 702500 -330.38659 -330.38659 -0.00013044559 -0.00058791107 0.00044547261 -0.00024889832 -330.38659 0 702600 -330.38659 -330.38659 -3.7609827e-07 -4.1620514e-07 -3.2196092e-07 -3.9012875e-07 -330.38659 0 702625 -330.38659 -330.38659 -1.4620766e-07 -1.0074426e-07 -1.9710136e-07 -1.4077735e-07 -330.38659 0 Loop time of 0.939081 on 1 procs for 852 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383704883 -330.386594773 -330.386594773 Force two-norm initial, final = 0.814561 3.25591e-10 Force max component initial, final = 0.718841 2.44138e-10 Final line search alpha, max atom move = 1 2.44138e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79476 | 0.79476 | 0.79476 | 0.0 | 84.63 Neigh | 0.034576 | 0.034576 | 0.034576 | 0.0 | 3.68 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 2.44 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.09 Other | | 0.08582 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 702625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702625 -330.4199 -330.4199 -197.39516 158.78842 -229.97247 -521.00143 -330.4199 0 702700 -330.42238 -330.42238 -7.283539 -21.002722 1.1997442 -2.0476391 -330.42238 0 702800 -330.42241 -330.42241 0.42223617 -0.210766 -1.1756162 2.6530907 -330.42241 0 702900 -330.42241 -330.42241 0.69362146 1.1624942 -0.74490659 1.6632767 -330.42241 0 703000 -330.42241 -330.42241 -0.12431867 -0.12540059 -0.11296987 -0.13458557 -330.42241 0 703092 -330.42241 -330.42241 -0.0027173843 -0.006414689 0.0026771735 -0.0044146375 -330.42241 0 Loop time of 0.885554 on 1 procs for 467 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419895417 -330.42241126 -330.42241126 Force two-norm initial, final = 0.754726 1.04823e-05 Force max component initial, final = 0.645251 7.94045e-06 Final line search alpha, max atom move = 1 7.94045e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68419 | 0.68419 | 0.68419 | 0.0 | 77.26 Neigh | 0.067535 | 0.067535 | 0.067535 | 0.0 | 7.63 Comm | 0.042933 | 0.042933 | 0.042933 | 0.0 | 4.85 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.07 Other | | 0.09023 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 703092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703092 -330.44224 -330.44224 -141.54538 162.93656 -225.2732 -362.29949 -330.44224 0 703100 -330.44331 -330.44331 -90.78508 -63.531076 -69.15162 -139.67254 -330.44331 0 703200 -330.44366 -330.44366 0.71025425 9.5128929 -0.20830551 -7.1738247 -330.44366 0 703300 -330.44367 -330.44367 1.5946136 0.826444 1.3723212 2.5850756 -330.44367 0 703400 -330.44367 -330.44367 1.5315451 0.73528446 4.2803316 -0.4209808 -330.44367 0 703500 -330.44368 -330.44368 -0.031455571 -0.028617499 -0.034749033 -0.03100018 -330.44368 0 703600 -330.44368 -330.44368 -0.00033727419 0.00022825096 -0.0038340765 0.002594003 -330.44368 0 703700 -330.44368 -330.44368 4.464736e-07 1.4119855e-06 -1.7170676e-06 1.6445029e-06 -330.44368 0 703701 -330.44368 -330.44368 2.4722889e-07 -2.0081076e-05 3.4528055e-05 -1.3705292e-05 -330.44368 0 Loop time of 1.07266 on 1 procs for 609 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442240838 -330.443676269 -330.443676269 Force two-norm initial, final = 0.581031 5.3806e-08 Force max component initial, final = 0.448627 4.27591e-08 Final line search alpha, max atom move = 1 4.27591e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86107 | 0.86107 | 0.86107 | 0.0 | 80.27 Neigh | 0.095879 | 0.095879 | 0.095879 | 0.0 | 8.94 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 1.67 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.09706 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 109 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 : 703701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703701 -330.44279 -330.44279 -34.392856 168.83357 -193.85703 -78.155111 -330.44279 0 703800 -330.44304 -330.44304 -0.94498824 -1.4733029 -1.0108684 -0.35079338 -330.44304 0 703900 -330.44305 -330.44305 -0.9168427 -1.1660908 -0.7565096 -0.82792768 -330.44305 0 704000 -330.44305 -330.44305 0.0014396051 0.010548725 -0.0029963869 -0.0032335231 -330.44305 0 704100 -330.44305 -330.44305 4.7769496e-05 0.00014855997 0.00019619984 -0.00020145132 -330.44305 0 704200 -330.44305 -330.44305 -4.8990799e-09 2.7483708e-08 4.6440868e-08 -8.8621815e-08 -330.44305 0 704257 -330.44305 -330.44305 3.8447889e-08 6.2816783e-08 5.5608672e-08 -3.0817895e-09 -330.44305 0 Loop time of 0.910586 on 1 procs for 556 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442785761 -330.443049302 -330.443049302 Force two-norm initial, final = 0.336448 1.07096e-10 Force max component initial, final = 0.240018 7.77511e-11 Final line search alpha, max atom move = 1 7.77511e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79753 | 0.79753 | 0.79753 | 0.0 | 87.58 Neigh | 0.03459 | 0.03459 | 0.03459 | 0.0 | 3.80 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 1.53 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.06387 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 704257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704257 -330.41501 -330.41501 170.93334 226.65365 -142.57841 428.72478 -330.41501 0 704300 -330.41664 -330.41664 2.8992103 -7.645379 12.19417 4.1488401 -330.41664 0 704400 -330.41671 -330.41671 2.7551955 8.6067736 1.9625959 -2.303783 -330.41671 0 704500 -330.41672 -330.41672 0.18846496 0.16547772 0.14206924 0.25784792 -330.41672 0 704600 -330.41672 -330.41672 0.17528034 0.46043714 0.12864257 -0.063238707 -330.41672 0 704700 -330.41672 -330.41672 -0.0010390499 -0.00094597039 -0.0012999827 -0.00087119647 -330.41672 0 704800 -330.41672 -330.41672 -2.3024183e-05 1.6845205e-05 3.3367392e-05 -0.00011928515 -330.41672 0 704900 -330.41672 -330.41672 1.6296743e-08 2.0660077e-07 -3.4232512e-08 -1.2347802e-07 -330.41672 0 704927 -330.41672 -330.41672 2.38937e-07 1.0565232e-06 7.987963e-07 -1.1385085e-06 -330.41672 0 Loop time of 0.88587 on 1 procs for 670 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415006305 -330.416716917 -330.416716917 Force two-norm initial, final = 0.645204 2.19906e-09 Force max component initial, final = 0.530794 1.40938e-09 Final line search alpha, max atom move = 1 1.40938e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74777 | 0.74777 | 0.74777 | 0.0 | 84.41 Neigh | 0.01737 | 0.01737 | 0.01737 | 0.0 | 1.96 Comm | 0.055967 | 0.055967 | 0.055967 | 0.0 | 6.32 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.07 Other | | 0.06399 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 704927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704927 -330.35783 -330.35783 369.90204 263.44419 -93.542188 939.8041 -330.35783 0 705000 -330.36424 -330.36424 -29.470556 -15.645243 -34.273148 -38.493278 -330.36424 0 705100 -330.36428 -330.36428 1.6042822 1.5090121 1.4836469 1.8201877 -330.36428 0 705200 -330.36429 -330.36429 0.0024925369 -0.026999643 0.025124403 0.0093528506 -330.36429 0 705257 -330.36429 -330.36429 -0.0041127219 -0.013080311 -0.012621615 0.01336376 -330.36429 0 Loop time of 0.295423 on 1 procs for 330 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 = -330.357825685 -330.364286605 -330.364286605 Force two-norm initial, final = 1.25797 2.80475e-05 Force max component initial, final = 1.16371 1.65437e-05 Final line search alpha, max atom move = 1 1.65437e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22288 | 0.22288 | 0.22288 | 0.0 | 75.45 Neigh | 0.035394 | 0.035394 | 0.035394 | 0.0 | 11.98 Comm | 0.01012 | 0.01012 | 0.01012 | 0.0 | 3.43 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.11 Other | | 0.02664 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 705257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705257 -330.28101 -330.28101 463.11253 217.6544 -45.442408 1217.1256 -330.28101 0 705300 -330.2908 -330.2908 -40.898189 -23.829785 -67.701999 -31.162783 -330.2908 0 705400 -330.29111 -330.29111 -13.63032 -3.9866651 -28.540846 -8.3634494 -330.29111 0 705500 -330.29114 -330.29114 -0.33899945 2.0487492 0.95386228 -4.0196098 -330.29114 0 705600 -330.29114 -330.29114 1.6972702 2.0821125 1.3815215 1.6281767 -330.29114 0 705700 -330.29114 -330.29114 0.50125407 0.40986512 0.64543155 0.44846556 -330.29114 0 705741 -330.29114 -330.29114 -0.055782469 -0.12107817 -0.018155779 -0.028113455 -330.29114 0 Loop time of 0.497492 on 1 procs for 484 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 = -330.281005622 -330.291142548 -330.291142548 Force two-norm initial, final = 1.59077 0.000185234 Force max component initial, final = 1.5075 0.000150032 Final line search alpha, max atom move = 1 0.000150032 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38017 | 0.38017 | 0.38017 | 0.0 | 76.42 Neigh | 0.036016 | 0.036016 | 0.036016 | 0.0 | 7.24 Comm | 0.014015 | 0.014015 | 0.014015 | 0.0 | 2.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.06669 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 705741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705741 -330.19349 -330.19349 496.62471 147.77505 -4.917603 1347.0167 -330.19349 0 705800 -330.20517 -330.20517 -15.025617 -45.630539 -30.806874 31.360562 -330.20517 0 705900 -330.20543 -330.20543 2.2521653 2.3156264 2.6677927 1.7730769 -330.20543 0 706000 -330.20544 -330.20544 -1.8266822 -2.6603176 -1.3408634 -1.4788655 -330.20544 0 706100 -330.20544 -330.20544 5.8891796e-05 -0.0054649207 0.0092096021 -0.003568006 -330.20544 0 706200 -330.20544 -330.20544 0.031674882 0.032116645 0.048946493 0.013961508 -330.20544 0 706300 -330.20544 -330.20544 0.00037273026 0.00032348872 0.00037442864 0.00042027344 -330.20544 0 706400 -330.20544 -330.20544 4.5555375e-06 -4.4408493e-06 -2.1792492e-05 3.9899954e-05 -330.20544 0 706500 -330.20544 -330.20544 -2.3930231e-08 -3.6648908e-08 -2.3476395e-08 -1.1665391e-08 -330.20544 0 706600 -330.20544 -330.20544 6.2231049e-10 -1.3301765e-08 3.0716073e-08 -1.5547377e-08 -330.20544 0 706607 -330.20544 -330.20544 -1.3611465e-08 -1.8457199e-08 -1.7052454e-09 -2.0671949e-08 -330.20544 0 Loop time of 0.838866 on 1 procs for 866 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 = -330.193492936 -330.20543542 -330.20543542 Force two-norm initial, final = 1.74374 3.79155e-11 Force max component initial, final = 1.66891 2.56051e-11 Final line search alpha, max atom move = 1 2.56051e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 80.04 Neigh | 0.044063 | 0.044063 | 0.044063 | 0.0 | 5.25 Comm | 0.038175 | 0.038175 | 0.038175 | 0.0 | 4.55 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.10 Other | | 0.0842 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 706607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706607 -330.10249 -330.10249 495.46532 78.898722 22.147399 1385.3498 -330.10249 0 706700 -330.11466 -330.11466 21.821909 1.1667162 34.406476 29.892535 -330.11466 0 706800 -330.1147 -330.1147 -0.13314069 0.21945156 1.0541107 -1.6729843 -330.1147 0 706900 -330.1147 -330.1147 0.25189697 0.50141617 0.23690371 0.017371016 -330.1147 0 707000 -330.1147 -330.1147 -0.050463609 0.0049578278 -0.12692437 -0.029424289 -330.1147 0 707100 -330.1147 -330.1147 -0.1577008 -0.27630947 0.074889275 -0.2716822 -330.1147 0 707200 -330.1147 -330.1147 -0.079730112 -0.016169877 -0.12962218 -0.093398278 -330.1147 0 707300 -330.1147 -330.1147 -0.017152287 -0.066229709 0.0021207205 0.012652128 -330.1147 0 707400 -330.1147 -330.1147 6.3251955e-05 -2.0634992e-05 -0.00012549482 0.00033588568 -330.1147 0 707500 -330.1147 -330.1147 7.224827e-05 8.9595715e-05 5.7865858e-05 6.9283238e-05 -330.1147 0 707600 -330.1147 -330.1147 4.4499649e-08 -5.5528358e-08 -9.8911262e-08 2.8793857e-07 -330.1147 0 707630 -330.1147 -330.1147 2.0491092e-08 4.3257603e-08 1.0130674e-07 -8.3091066e-08 -330.1147 0 Loop time of 1.19393 on 1 procs for 1023 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.102488044 -330.114700735 -330.114700735 Force two-norm initial, final = 1.78559 1.72406e-10 Force max component initial, final = 1.717 1.25605e-10 Final line search alpha, max atom move = 1 1.25605e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99303 | 0.99303 | 0.99303 | 0.0 | 83.17 Neigh | 0.035447 | 0.035447 | 0.035447 | 0.0 | 2.97 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 2.16 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.1384 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 91 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 : 707630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707630 -330.01349 -330.01349 475.28535 25.782676 38.803489 1361.2699 -330.01349 0 707700 -330.02472 -330.02472 -30.325996 -27.060012 -34.83876 -29.079216 -330.02472 0 707800 -330.02491 -330.02491 0.61317448 2.3650335 5.3544416 -5.8799517 -330.02491 0 707900 -330.02492 -330.02492 1.7465043 3.2730624 1.7924241 0.17402629 -330.02492 0 708000 -330.02492 -330.02492 -2.1107804 -2.9617471 -1.8536023 -1.5169919 -330.02492 0 708100 -330.02492 -330.02492 -0.12726277 -0.15163525 -0.13560966 -0.094543403 -330.02492 0 708200 -330.02492 -330.02492 0.0006633319 0.0022763917 0.00012574897 -0.00041214493 -330.02492 0 708300 -330.02492 -330.02492 -0.00032818418 -0.00026648006 -0.00081291352 9.484104e-05 -330.02492 0 708400 -330.02492 -330.02492 1.8530797e-06 1.8976333e-06 1.7189757e-06 1.9426302e-06 -330.02492 0 708489 -330.02492 -330.02492 -6.8547654e-09 -6.7508521e-09 -3.6503411e-09 -1.0163103e-08 -330.02492 0 Loop time of 0.864897 on 1 procs for 859 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 = -330.013492469 -330.024917176 -330.024917176 Force two-norm initial, final = 1.75138 1.98437e-11 Force max component initial, final = 1.68776 1.2598e-11 Final line search alpha, max atom move = 1 1.2598e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70646 | 0.70646 | 0.70646 | 0.0 | 81.68 Neigh | 0.038405 | 0.038405 | 0.038405 | 0.0 | 4.44 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 2.56 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.11 Other | | 0.09684 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 708489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708489 -329.93063 -329.93063 445.41515 -3.7656142 49.974743 1290.0363 -329.93063 0 708500 -329.93944 -329.93944 56.774248 37.374401 113.87585 19.072494 -329.93944 0 708600 -329.94056 -329.94056 -54.679959 -29.848261 -61.153127 -73.03849 -329.94056 0 708700 -329.94061 -329.94061 -3.3216335 -1.0266062 0.35989898 -9.2981932 -329.94061 0 708800 -329.94061 -329.94061 0.11561017 0.40392293 -0.11777898 0.060686565 -329.94061 0 708900 -329.94061 -329.94061 -0.0028231146 -0.038603119 0.26810023 -0.23796646 -329.94061 0 709000 -329.94061 -329.94061 0.0086539863 0.0022533744 0.0092972614 0.014411323 -329.94061 0 709100 -329.94061 -329.94061 -0.00032195278 -0.00039161278 -0.00033411031 -0.00024013525 -329.94061 0 709200 -329.94061 -329.94061 -6.5878544e-08 -5.131279e-08 -1.2339605e-07 -2.2926795e-08 -329.94061 0 709300 -329.94061 -329.94061 6.3874948e-10 7.7503252e-11 2.8031925e-09 -9.6444732e-10 -329.94061 0 709346 -329.94061 -329.94061 1.2133473e-08 5.9989947e-09 3.1339115e-08 -9.3769106e-10 -329.94061 0 Loop time of 0.915949 on 1 procs for 857 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 = -329.930634168 -329.94060832 -329.94060832 Force two-norm initial, final = 1.65869 4.02479e-11 Force max component initial, final = 1.60002 3.88819e-11 Final line search alpha, max atom move = 1 3.88819e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72799 | 0.72799 | 0.72799 | 0.0 | 79.48 Neigh | 0.0394 | 0.0394 | 0.0394 | 0.0 | 4.30 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 2.43 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.1253 | | | 13.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709346 -329.92263 -329.92263 86.825077 31.494074 -36.602959 265.58412 -329.92263 0 709400 -329.92304 -329.92304 -0.87701673 6.0570194 -11.228971 2.5409015 -329.92304 0 709500 -329.92305 -329.92305 -0.064550865 -0.11740752 -0.080389068 0.0041439896 -329.92305 0 709600 -329.92305 -329.92305 -0.039702796 -0.13839433 0.034624992 -0.015339051 -329.92305 0 709700 -329.92305 -329.92305 -0.00045532556 -0.001510777 -0.0004536593 0.00059845962 -329.92305 0 709782 -329.92305 -329.92305 8.3349579e-07 -7.4073299e-06 -6.8463709e-05 7.8371526e-05 -329.92305 0 Loop time of 0.372543 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922632263 -329.923048906 -329.923048906 Force two-norm initial, final = 0.345151 1.29795e-07 Force max component initial, final = 0.329519 9.72338e-08 Final line search alpha, max atom move = 1 9.72338e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30057 | 0.30057 | 0.30057 | 0.0 | 80.68 Neigh | 0.023053 | 0.023053 | 0.023053 | 0.0 | 6.19 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.29 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.14 Other | | 0.03606 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 709782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709782 -329.83873 -329.83873 407.7256 -16.34289 49.884558 1189.6351 -329.83873 0 709800 -329.84642 -329.84642 -60.973077 -35.705221 -0.44430864 -146.7697 -329.84642 0 709900 -329.84694 -329.84694 -4.5029457 -4.1670855 -2.965537 -6.3762146 -329.84694 0 710000 -329.84695 -329.84695 -0.19664827 0.263202 -0.47690622 -0.37624059 -329.84695 0 710100 -329.84695 -329.84695 -0.1729624 -0.22369144 -0.023906593 -0.27128918 -329.84695 0 710200 -329.84695 -329.84695 0.017280548 0.0076257428 -0.010227295 0.054443197 -329.84695 0 710300 -329.84695 -329.84695 0.047389929 0.012893274 0.080323959 0.048952555 -329.84695 0 710400 -329.84695 -329.84695 0.0051385027 -0.0011484034 0.009124193 0.0074397184 -329.84695 0 710500 -329.84695 -329.84695 -8.110065e-05 0.0046202574 -0.0057917292 0.00092816986 -329.84695 0 710600 -329.84695 -329.84695 -4.646241e-06 -3.3027739e-06 -7.6984739e-06 -2.9374752e-06 -329.84695 0 710652 -329.84695 -329.84695 -2.4197016e-07 -2.1116877e-07 -1.9591384e-07 -3.1882788e-07 -329.84695 0 Loop time of 1.33683 on 1 procs for 870 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838727919 -329.846947909 -329.846947909 Force two-norm initial, final = 1.52879 5.53174e-10 Force max component initial, final = 1.47613 3.95558e-10 Final line search alpha, max atom move = 1 3.95558e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 80.45 Neigh | 0.10362 | 0.10362 | 0.10362 | 0.0 | 7.75 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 2.85 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.07 Other | | 0.1185 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 111 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710652 -329.77466 -329.77466 345.88951 -41.937437 42.950483 1036.6555 -329.77466 0 710700 -329.78064 -329.78064 -3.1798495 -10.03443 -3.8726665 4.3675484 -329.78064 0 710800 -329.78077 -329.78077 -20.457843 0.73915167 -41.304242 -20.808439 -329.78077 0 710900 -329.7808 -329.7808 -0.00079129362 0.96078136 -0.42487011 -0.53828514 -329.7808 0 711000 -329.7808 -329.7808 0.29944381 0.17774279 0.33513557 0.38545307 -329.7808 0 711100 -329.7808 -329.7808 -0.0072786789 0.058169945 -0.075459557 -0.0045464243 -329.7808 0 711200 -329.7808 -329.7808 -0.00062927646 0.017285812 -0.013086099 -0.0060875424 -329.7808 0 711298 -329.7808 -329.7808 -0.00040874333 -0.00045787482 -0.00047843952 -0.00028991564 -329.7808 0 Loop time of 0.723684 on 1 procs for 646 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 = -329.774655996 -329.780804505 -329.780804505 Force two-norm initial, final = 1.33258 1.0312e-06 Force max component initial, final = 1.28674 5.94006e-07 Final line search alpha, max atom move = 1 5.94006e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5882 | 0.5882 | 0.5882 | 0.0 | 81.28 Neigh | 0.043797 | 0.043797 | 0.043797 | 0.0 | 6.05 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 2.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.07089 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 711298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711298 -329.72043 -329.72043 279.31242 -60.365652 30.371108 867.9318 -329.72043 0 711300 -329.72089 -329.72089 -16.912742 18.6083 30.128537 -99.475063 -329.72089 0 711400 -329.72469 -329.72469 -2.8522602 -4.1552784 -2.8401452 -1.5613569 -329.72469 0 711500 -329.7247 -329.7247 0.28827545 -1.567157 0.017867135 2.4141162 -329.7247 0 711600 -329.7247 -329.7247 -0.24774508 -0.28686159 -0.57964565 0.12327199 -329.7247 0 711700 -329.7247 -329.7247 0.15295621 -0.173508 0.72647934 -0.094102713 -329.7247 0 711800 -329.7247 -329.7247 0.001165597 0.018170299 0.0075616135 -0.022235122 -329.7247 0 711900 -329.7247 -329.7247 -7.0302766e-06 -3.3747771e-05 -3.6543274e-05 4.9200215e-05 -329.7247 0 712000 -329.7247 -329.7247 1.1822639e-06 6.039103e-07 1.4345102e-07 2.7994304e-06 -329.7247 0 712100 -329.7247 -329.7247 -1.4276508e-07 -1.3332724e-07 -1.6426482e-07 -1.3070316e-07 -329.7247 0 712149 -329.7247 -329.7247 -8.0007423e-09 3.3559025e-09 -1.0107744e-08 -1.7250386e-08 -329.7247 0 Loop time of 1.22756 on 1 procs for 851 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72042832 -329.724704156 -329.724704156 Force two-norm initial, final = 1.11687 2.69246e-11 Force max component initial, final = 1.07763 2.1416e-11 Final line search alpha, max atom move = 1 2.1416e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 81.62 Neigh | 0.030602 | 0.030602 | 0.030602 | 0.0 | 2.49 Comm | 0.034759 | 0.034759 | 0.034759 | 0.0 | 2.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.07 Other | | 0.1592 | | | 12.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 71 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 : 712149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712149 -329.67584 -329.67584 216.48023 -62.47572 17.018046 694.89837 -329.67584 0 712200 -329.6785 -329.6785 33.122953 84.416875 20.802706 -5.8507218 -329.6785 0 712300 -329.67858 -329.67858 0.54291805 0.59432076 0.71041065 0.32402274 -329.67858 0 712400 -329.67858 -329.67858 -2.7767698 -2.4612015 -2.449731 -3.419377 -329.67858 0 712500 -329.67858 -329.67858 -0.072303691 -0.082120305 -0.080887934 -0.053902833 -329.67858 0 712600 -329.67858 -329.67858 -0.00018611033 -0.0061841638 0.0031455185 0.0024803143 -329.67858 0 712700 -329.67858 -329.67858 -9.1394098e-06 -1.0644107e-05 -9.2548677e-06 -7.5192541e-06 -329.67858 0 712800 -329.67858 -329.67858 6.2894154e-08 4.4939823e-09 5.3841881e-08 1.303466e-07 -329.67858 0 712842 -329.67858 -329.67858 8.8108076e-09 5.9212306e-09 3.6408857e-09 1.6870307e-08 -329.67858 0 Loop time of 0.574059 on 1 procs for 693 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 = -329.675839434 -329.678578803 -329.678578803 Force two-norm initial, final = 0.895265 2.59446e-11 Force max component initial, final = 0.862991 2.09494e-11 Final line search alpha, max atom move = 1 2.09494e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47479 | 0.47479 | 0.47479 | 0.0 | 82.71 Neigh | 0.027842 | 0.027842 | 0.027842 | 0.0 | 4.85 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 3.08 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.11 Other | | 0.05293 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 712842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712842 -329.64104 -329.64104 162.43086 -43.574889 6.1189658 524.74849 -329.64104 0 712900 -329.64258 -329.64258 -7.5697346 -15.991255 -11.342967 4.6250188 -329.64258 0 713000 -329.64261 -329.64261 -7.3269695 -8.8351281 -5.1798946 -7.9658857 -329.64261 0 713100 -329.64261 -329.64261 0.3841701 -0.47155066 0.54558411 1.0784769 -329.64261 0 713200 -329.64261 -329.64261 0.061952523 0.17989235 -1.2807849 1.2867501 -329.64261 0 713300 -329.64261 -329.64261 -0.0046068854 0.0014486138 -0.01209208 -0.0031771899 -329.64261 0 713400 -329.64261 -329.64261 -0.0014770046 -0.0015226445 -0.0012700395 -0.0016383299 -329.64261 0 713500 -329.64261 -329.64261 -0.00017498664 -0.00024666194 -0.00012277832 -0.00015551965 -329.64261 0 713600 -329.64261 -329.64261 1.3363736e-08 1.779248e-06 -4.9468931e-07 -1.2444675e-06 -329.64261 0 713613 -329.64261 -329.64261 3.0508338e-08 -6.3665104e-08 -1.7877671e-07 3.3396683e-07 -329.64261 0 Loop time of 1.05413 on 1 procs for 771 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.641036974 -329.642610896 -329.642610896 Force two-norm initial, final = 0.675632 5.32216e-10 Force max component initial, final = 0.651804 4.14805e-10 Final line search alpha, max atom move = 1 4.14805e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84726 | 0.84726 | 0.84726 | 0.0 | 80.37 Neigh | 0.04715 | 0.04715 | 0.04715 | 0.0 | 4.47 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 3.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.08 Other | | 0.1242 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713613 -329.61661 -329.61661 115.76832 -11.046877 -0.62181856 358.97366 -329.61661 0 713700 -329.61736 -329.61736 0.046891456 2.5504722 1.9999377 -4.4097356 -329.61736 0 713800 -329.61736 -329.61736 -0.24555537 -0.044444592 -0.91515802 0.2229365 -329.61736 0 713900 -329.61736 -329.61736 0.096881476 0.48019772 -0.13522276 -0.054330528 -329.61736 0 714000 -329.61736 -329.61736 0.0019685856 0.00027837378 0.0026097824 0.0030176007 -329.61736 0 714100 -329.61736 -329.61736 0.00050828429 0.0091899231 0.0062983338 -0.013963404 -329.61736 0 714200 -329.61736 -329.61736 -0.01315458 -0.010998138 -0.011939545 -0.016526056 -329.61736 0 714300 -329.61736 -329.61736 -0.00029733981 -0.000328163 -0.0011049775 0.00054112103 -329.61736 0 714400 -329.61736 -329.61736 4.8710363e-06 4.9218524e-06 4.9265963e-06 4.7646602e-06 -329.61736 0 714497 -329.61736 -329.61736 9.214495e-09 2.2404512e-08 -2.9424227e-08 3.46632e-08 -329.61736 0 Loop time of 0.878096 on 1 procs for 884 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.616612783 -329.617364081 -329.617364081 Force two-norm initial, final = 0.461089 6.51295e-11 Force max component initial, final = 0.445954 4.3061e-11 Final line search alpha, max atom move = 1 4.3061e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71857 | 0.71857 | 0.71857 | 0.0 | 81.83 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 2.79 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 2.81 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.11 Other | | 0.1093 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 714497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714497 -329.60337 -329.60337 66.860356 10.710569 -2.7338867 192.60439 -329.60337 0 714500 -329.6034 -329.6034 83.872911 63.558684 68.286403 119.77365 -329.6034 0 714600 -329.6036 -329.6036 -0.0068673217 -1.8786604 1.0257726 0.83228582 -329.6036 0 714700 -329.6036 -329.6036 -0.19776626 -0.34958175 -0.01150325 -0.23221379 -329.6036 0 714800 -329.6036 -329.6036 -0.0063160549 -0.029589096 0.011149539 -0.00050860774 -329.6036 0 714900 -329.6036 -329.6036 9.7895885e-06 0.00014547981 0.00014384789 -0.00025995893 -329.6036 0 714955 -329.6036 -329.6036 2.4204824e-07 1.368087e-07 1.6910449e-07 4.2023153e-07 -329.6036 0 Loop time of 0.750857 on 1 procs for 458 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603371763 -329.603601797 -329.603601797 Force two-norm initial, final = 0.248099 7.46728e-10 Force max component initial, final = 0.239298 5.22106e-10 Final line search alpha, max atom move = 1 5.22106e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65912 | 0.65912 | 0.65912 | 0.0 | 87.78 Neigh | 0.030211 | 0.030211 | 0.030211 | 0.0 | 4.02 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 3.22 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.03673 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 714955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714955 -329.60183 -329.60183 7.9758908 3.3784941 -1.5159049 22.065083 -329.60183 0 715000 -329.60185 -329.60185 0.57225498 1.1040772 0.46341588 0.1492719 -329.60185 0 715100 -329.60185 -329.60185 0.44132317 0.50601292 0.67747512 0.14048147 -329.60185 0 715200 -329.60185 -329.60185 0.47858838 0.27103783 0.52337018 0.64135714 -329.60185 0 715300 -329.60185 -329.60185 0.34863451 0.30137505 0.28177854 0.46274995 -329.60185 0 715400 -329.60185 -329.60185 -0.13549083 -0.12145874 -0.16156236 -0.12345138 -329.60185 0 715500 -329.60185 -329.60185 -0.02864189 -0.1475606 -0.0011159166 0.062750849 -329.60185 0 715600 -329.60185 -329.60185 -0.015536666 -0.012196415 -0.014178477 -0.020235105 -329.60185 0 715700 -329.60185 -329.60185 0.00012100202 0.00096216983 -0.00040130947 -0.0001978543 -329.60185 0 715800 -329.60185 -329.60185 -6.0220434e-06 -3.498252e-06 -4.1679666e-06 -1.0399912e-05 -329.60185 0 715900 -329.60185 -329.60185 9.3571752e-08 1.7622779e-07 1.9098995e-07 -8.6502477e-08 -329.60185 0 716000 -329.60185 -329.60185 2.5398194e-09 -2.7082458e-09 4.3762428e-09 5.9514611e-09 -329.60185 0 716015 -329.60185 -329.60185 9.4643901e-09 9.5174236e-09 1.680567e-08 2.0700768e-09 -329.60185 0 Loop time of 0.833938 on 1 procs for 1060 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 = -329.601833811 -329.601850276 -329.601850276 Force two-norm initial, final = 0.0326496 2.42854e-11 Force max component initial, final = 0.0274161 2.08814e-11 Final line search alpha, max atom move = 1 2.08814e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73056 | 0.73056 | 0.73056 | 0.0 | 87.60 Neigh | 0.00383 | 0.00383 | 0.00383 | 0.0 | 0.46 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 2.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.12 Other | | 0.07557 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716015 -329.61205 -329.61205 -51.522838 -10.32892 0.37060654 -144.6102 -329.61205 0 716100 -329.61218 -329.61218 0.25665224 0.47740826 0.50075089 -0.20820243 -329.61218 0 716200 -329.61218 -329.61218 0.46320911 0.38056954 0.16691428 0.84214352 -329.61218 0 716300 -329.61218 -329.61218 0.0088566669 0.0084002059 0.012601809 0.005567986 -329.61218 0 716400 -329.61218 -329.61218 0.012761776 0.0056465456 0.016935984 0.015702798 -329.61218 0 716419 -329.61218 -329.61218 -0.0025625997 -0.0013347147 -0.0035121359 -0.0028409484 -329.61218 0 Loop time of 0.287864 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.61204567 -329.612182633 -329.612182633 Force two-norm initial, final = 0.186507 7.39428e-06 Force max component initial, final = 0.179681 4.36364e-06 Final line search alpha, max atom move = 1 4.36364e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2426 | 0.2426 | 0.2426 | 0.0 | 84.28 Neigh | 0.0097358 | 0.0097358 | 0.0097358 | 0.0 | 3.38 Comm | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 3.03 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.12 Other | | 0.0264 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 716419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716419 -329.63366 -329.63366 -98.753499 1.7810216 0.009591565 -298.05111 -329.63366 0 716500 -329.63421 -329.63421 -2.5586741 -2.9031527 -1.0881386 -3.684731 -329.63421 0 716600 -329.63421 -329.63421 -0.5360902 -0.10671971 -1.034846 -0.46670486 -329.63421 0 716700 -329.63421 -329.63421 -0.91170571 -1.7074394 -1.4903173 0.46263955 -329.63421 0 716800 -329.63421 -329.63421 -0.20985335 -0.27322315 -0.15930977 -0.19702711 -329.63421 0 716900 -329.63421 -329.63421 0.026321975 0.014727853 0.037220595 0.027017476 -329.63421 0 717000 -329.63421 -329.63421 1.9099326e-08 -6.5787595e-06 -6.8983261e-06 1.3534384e-05 -329.63421 0 717100 -329.63421 -329.63421 -2.1623703e-06 3.507043e-06 -8.1929318e-06 -1.801222e-06 -329.63421 0 717200 -329.63421 -329.63421 6.2852085e-09 -1.7985243e-08 1.4465933e-08 2.2374935e-08 -329.63421 0 717300 -329.63421 -329.63421 -4.9164852e-09 -2.2563302e-09 -1.0089627e-08 -2.403498e-09 -329.63421 0 717305 -329.63421 -329.63421 -1.1826393e-09 7.4420491e-09 -3.721641e-09 -7.2683258e-09 -329.63421 0 Loop time of 0.816608 on 1 procs for 886 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.633655292 -329.634210904 -329.634210904 Force two-norm initial, final = 0.382746 1.40969e-11 Force max component initial, final = 0.370316 9.24547e-12 Final line search alpha, max atom move = 1 9.24547e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65613 | 0.65613 | 0.65613 | 0.0 | 80.35 Neigh | 0.049504 | 0.049504 | 0.049504 | 0.0 | 6.06 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 2.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.09057 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 717305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717305 -329.66599 -329.66599 -138.09637 32.006362 -4.5211136 -441.77437 -329.66599 0 717400 -329.66722 -329.66722 7.2462004 -6.3177711 24.284305 3.7720669 -329.66722 0 717500 -329.66723 -329.66723 0.22137645 2.2688874 -1.0280137 -0.57674437 -329.66723 0 717600 -329.66723 -329.66723 0.087621019 0.84445181 -0.46169755 -0.1198912 -329.66723 0 717700 -329.66723 -329.66723 0.025388004 0.01808005 -0.021378253 0.079462214 -329.66723 0 717800 -329.66723 -329.66723 -0.0016632632 -0.00064797066 -0.0038261736 -0.0005156452 -329.66723 0 717900 -329.66723 -329.66723 -1.5476565e-06 2.2693786e-05 6.7560817e-06 -3.4092837e-05 -329.66723 0 718000 -329.66723 -329.66723 7.81301e-07 7.2501482e-07 8.9109913e-07 7.2778905e-07 -329.66723 0 718086 -329.66723 -329.66723 -3.1202218e-09 1.8041307e-08 7.8327535e-09 -3.5234726e-08 -329.66723 0 Loop time of 0.611304 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.665992501 -329.667229924 -329.667229924 Force two-norm initial, final = 0.568555 5.09033e-11 Force max component initial, final = 0.548835 4.37758e-11 Final line search alpha, max atom move = 1 4.37758e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50363 | 0.50363 | 0.50363 | 0.0 | 82.39 Neigh | 0.03033 | 0.03033 | 0.03033 | 0.0 | 4.96 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 3.15 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.12 Other | | 0.05717 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 718086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718086 -329.70848 -329.70848 -181.61622 53.464138 -13.245071 -585.06774 -329.70848 0 718100 -329.71047 -329.71047 11.373214 60.267344 -4.7340562 -21.413647 -329.71047 0 718200 -329.71069 -329.71069 -1.658578 1.4273292 -5.8542215 -0.54884176 -329.71069 0 718300 -329.71069 -329.71069 0.052048218 -0.27186227 0.5662934 -0.13828648 -329.71069 0 718400 -329.71069 -329.71069 -0.0020031896 -0.14259557 0.14794076 -0.011354765 -329.71069 0 718500 -329.71069 -329.71069 -0.0030627141 0.016067445 -0.017610835 -0.0076447529 -329.71069 0 718600 -329.71069 -329.71069 -0.0041316229 -0.0053850401 -0.0031373793 -0.0038724491 -329.71069 0 718700 -329.71069 -329.71069 -0.00014711343 -0.00020021857 -0.00057515074 0.00033402903 -329.71069 0 718800 -329.71069 -329.71069 6.9832892e-07 4.6732832e-06 1.2287844e-05 -1.486614e-05 -329.71069 0 718900 -329.71069 -329.71069 -1.8174817e-07 -2.2480751e-07 -1.4954024e-07 -1.7089677e-07 -329.71069 0 718945 -329.71069 -329.71069 4.5007791e-10 -7.5239473e-09 -9.2966982e-09 1.8170879e-08 -329.71069 0 Loop time of 0.753064 on 1 procs for 859 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 = -329.708478833 -329.710692653 -329.710692653 Force two-norm initial, final = 0.753955 5.54095e-11 Force max component initial, final = 0.72676 2.25732e-11 Final line search alpha, max atom move = 1 2.25732e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63743 | 0.63743 | 0.63743 | 0.0 | 84.64 Neigh | 0.030954 | 0.030954 | 0.030954 | 0.0 | 4.11 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.06262 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 718945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718945 -329.76103 -329.76103 -234.30487 53.465909 -24.757013 -731.6235 -329.76103 0 719000 -329.76446 -329.76446 -7.5802479 -11.391351 -10.546094 -0.80329815 -329.76446 0 719100 -329.76456 -329.76456 3.2771863 4.492631 2.5513415 2.7875865 -329.76456 0 719200 -329.76456 -329.76456 0.053222101 0.7964999 0.85509319 -1.4919268 -329.76456 0 719300 -329.76456 -329.76456 0.21352182 0.17807851 0.015082275 0.44740469 -329.76456 0 719400 -329.76456 -329.76456 0.07968976 -0.13459033 0.2645211 0.10913851 -329.76456 0 719500 -329.76456 -329.76456 0.014847693 0.022944113 0.0060117656 0.015587199 -329.76456 0 719600 -329.76456 -329.76456 1.2373691e-05 4.2337477e-06 2.5826659e-05 7.0606657e-06 -329.76456 0 719700 -329.76456 -329.76456 -1.0649252e-06 1.7836533e-05 -2.8110853e-05 7.0795448e-06 -329.76456 0 719800 -329.76456 -329.76456 -5.6021028e-09 1.9671789e-08 -2.6235803e-08 -1.0242294e-08 -329.76456 0 719843 -329.76456 -329.76456 4.1517239e-09 1.7721118e-09 7.6370153e-09 3.0460448e-09 -329.76456 0 Loop time of 0.985082 on 1 procs for 898 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.761027323 -329.76456182 -329.76456182 Force two-norm initial, final = 0.941366 1.25186e-11 Force max component initial, final = 0.908652 9.48302e-12 Final line search alpha, max atom move = 1 9.48302e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82983 | 0.82983 | 0.82983 | 0.0 | 84.24 Neigh | 0.029571 | 0.029571 | 0.029571 | 0.0 | 3.00 Comm | 0.034953 | 0.034953 | 0.034953 | 0.0 | 3.55 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.08963 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 719843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719843 -329.82409 -329.82409 -292.57746 35.717386 -36.53894 -876.91084 -329.82409 0 719900 -329.82918 -329.82918 0.10252167 11.26017 14.165708 -25.118313 -329.82918 0 720000 -329.82928 -329.82928 -0.21037942 -0.71643018 -0.26555511 0.35084703 -329.82928 0 720100 -329.82928 -329.82928 -1.4754306 -3.0713324 0.10730756 -1.4622669 -329.82928 0 720200 -329.82928 -329.82928 -0.1642897 -0.30820477 0.18620202 -0.37086634 -329.82928 0 720300 -329.82928 -329.82928 0.79460674 1.1667891 0.79080889 0.42622219 -329.82928 0 720400 -329.82928 -329.82928 0.041137785 -0.018329586 -0.024513805 0.16625675 -329.82928 0 720500 -329.82928 -329.82928 0.044237594 0.084870493 0.017615161 0.030227128 -329.82928 0 720600 -329.82928 -329.82928 0.010066411 0.052559814 0.045089139 -0.06744972 -329.82928 0 720700 -329.82928 -329.82928 1.9811594e-05 -0.00068086259 -0.00062674085 0.0013670382 -329.82928 0 720800 -329.82928 -329.82928 0.00012504812 0.00013398555 0.00012739851 0.00011376031 -329.82928 0 720900 -329.82928 -329.82928 1.5145669e-07 1.5489983e-07 1.5205361e-07 1.4741664e-07 -329.82928 0 721000 -329.82928 -329.82928 -8.1068007e-09 -7.2191751e-09 2.0899068e-09 -1.9191134e-08 -329.82928 0 721004 -329.82928 -329.82928 -9.2866195e-09 -9.4264189e-09 -1.0262259e-08 -8.1711802e-09 -329.82928 0 Loop time of 1.24219 on 1 procs for 1161 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824087144 -329.829280216 -329.829280216 Force two-norm initial, final = 1.12627 2.35288e-11 Force max component initial, final = 1.08885 1.27392e-11 Final line search alpha, max atom move = 1 1.27392e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0676 | 1.0676 | 1.0676 | 0.0 | 85.94 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 3.76 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 2.20 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.08 Other | | 0.09928 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721004 -329.89826 -329.89826 -347.0163 10.690579 -44.678009 -1007.0615 -329.89826 0 721100 -329.90526 -329.90526 0.10037944 0.87384227 -5.367834 4.7951301 -329.90526 0 721200 -329.9053 -329.9053 0.25470519 0.10009655 0.5580477 0.10597131 -329.9053 0 721300 -329.9053 -329.9053 0.44944653 0.32801627 0.85014156 0.17018176 -329.9053 0 721400 -329.9053 -329.9053 0.027271729 -0.041524008 0.1792614 -0.055922206 -329.9053 0 721500 -329.9053 -329.9053 -0.0014131052 -0.029238332 0.023701151 0.0012978653 -329.9053 0 721600 -329.9053 -329.9053 0.00093167676 0.022503399 -0.003510519 -0.01619785 -329.9053 0 721605 -329.9053 -329.9053 0.00042898815 -0.0058841608 -0.015707786 0.022878911 -329.9053 0 Loop time of 0.786565 on 1 procs for 601 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 = -329.898259728 -329.905301288 -329.905301288 Force two-norm initial, final = 1.29272 5.06332e-05 Force max component initial, final = 1.2501 2.84041e-05 Final line search alpha, max atom move = 1 2.84041e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65651 | 0.65651 | 0.65651 | 0.0 | 83.47 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 4.93 Comm | 0.02864 | 0.02864 | 0.02864 | 0.0 | 3.64 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.06194 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721605 -329.98334 -329.98334 -385.327 -9.6039805 -44.622541 -1101.7545 -329.98334 0 721700 -329.99207 -329.99207 7.4508708 8.8758363 6.4301698 7.0466065 -329.99207 0 721800 -329.99209 -329.99209 1.9378165 4.1347723 0.34601993 1.3326574 -329.99209 0 721900 -329.99209 -329.99209 0.67049252 -0.17485499 1.5907744 0.5955582 -329.99209 0 722000 -329.99209 -329.99209 -0.15279287 -0.18757105 -0.13541808 -0.13538947 -329.99209 0 722100 -329.99209 -329.99209 -0.093490632 -0.090861671 -0.10746963 -0.082140592 -329.99209 0 722137 -329.99209 -329.99209 0.072267382 0.057050193 0.075243332 0.084508621 -329.99209 0 Loop time of 0.525491 on 1 procs for 532 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.983336877 -329.992093173 -329.992093173 Force two-norm initial, final = 1.41517 0.000186944 Force max component initial, final = 1.36719 0.000104885 Final line search alpha, max atom move = 1 0.000104885 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41342 | 0.41342 | 0.41342 | 0.0 | 78.67 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 10.66 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 2.81 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04072 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722137 -330.07717 -330.07717 -402.9124 -25.086979 -34.940491 -1148.7097 -330.07717 0 722200 -330.08699 -330.08699 -23.394768 -14.501637 -25.822623 -29.860045 -330.08699 0 722300 -330.08718 -330.08718 7.2187383 5.6227757 12.040278 3.9931609 -330.08718 0 722400 -330.08719 -330.08719 0.875832 0.0887849 0.34909944 2.1896116 -330.08719 0 722500 -330.08719 -330.08719 -0.5811992 -0.43871509 -0.62525608 -0.67962642 -330.08719 0 722600 -330.08719 -330.08719 0.024542469 0.19696115 0.1477906 -0.27112434 -330.08719 0 722700 -330.08719 -330.08719 0.010863657 -0.056786327 0.05989197 0.02948533 -330.08719 0 722800 -330.08719 -330.08719 0.0008049159 0.00061688252 1.4488867e-05 0.0017833763 -330.08719 0 722900 -330.08719 -330.08719 -2.3870106e-05 -2.7371314e-05 -3.0393642e-05 -1.3845361e-05 -330.08719 0 723000 -330.08719 -330.08719 -1.102968e-08 1.5800119e-07 -1.6360688e-07 -2.7483346e-08 -330.08719 0 723062 -330.08719 -330.08719 -6.403088e-10 2.7634114e-09 -3.3311222e-09 -1.3532156e-09 -330.08719 0 Loop time of 1.09198 on 1 procs for 925 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.077169625 -330.087192769 -330.087192769 Force two-norm initial, final = 1.47745 7.33025e-12 Force max component initial, final = 1.42494 4.13074e-12 Final line search alpha, max atom move = 1 4.13074e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84074 | 0.84074 | 0.84074 | 0.0 | 76.99 Neigh | 0.093817 | 0.093817 | 0.093817 | 0.0 | 8.59 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 3.49 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.1182 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723062 -330.1755 -330.1755 -405.75336 -49.702207 -18.745499 -1148.8124 -330.1755 0 723100 -330.18578 -330.18578 -37.842536 -40.69882 -31.149255 -41.679534 -330.18578 0 723200 -330.18617 -330.18617 -7.522958 -19.855488 4.3028906 -7.0162768 -330.18617 0 723300 -330.18619 -330.18619 -0.44214243 1.1950773 -1.5602643 -0.96124029 -330.18619 0 723400 -330.18619 -330.18619 -0.16268972 -0.11569799 -0.17173989 -0.20063128 -330.18619 0 723500 -330.18619 -330.18619 0.14194546 0.14526934 0.01362188 0.26694515 -330.18619 0 723600 -330.18619 -330.18619 0.054475656 0.14810602 0.064402667 -0.049081722 -330.18619 0 723700 -330.18619 -330.18619 0.069662345 0.14300318 0.10616291 -0.04017906 -330.18619 0 723761 -330.18619 -330.18619 -0.0075196182 -0.011382299 -0.007288097 -0.003888459 -330.18619 0 Loop time of 0.75003 on 1 procs for 699 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175500786 -330.186187141 -330.186187141 Force two-norm initial, final = 1.48069 2.20308e-05 Force max component initial, final = 1.42456 1.41063e-05 Final line search alpha, max atom move = 1 1.41063e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6274 | 0.6274 | 0.6274 | 0.0 | 83.65 Neigh | 0.038823 | 0.038823 | 0.038823 | 0.0 | 5.18 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06397 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723761 -330.27255 -330.27255 -392.43908 -85.687312 5.6741173 -1097.304 -330.27255 0 723800 -330.28267 -330.28267 -57.299379 -90.246929 -36.082463 -45.568745 -330.28267 0 723900 -330.28303 -330.28303 -6.1374408 6.3273163 -6.6568831 -18.082756 -330.28303 0 724000 -330.28304 -330.28304 -1.2669103 -0.28392311 -2.0774372 -1.4393707 -330.28304 0 724100 -330.28304 -330.28304 -0.1543222 -0.1236597 -0.14941736 -0.18988954 -330.28304 0 724200 -330.28304 -330.28304 0.00021158277 -0.0012462972 0.0011180326 0.00076301286 -330.28304 0 724245 -330.28304 -330.28304 -2.6718639e-05 -3.5952062e-05 7.5102913e-05 -0.00011930677 -330.28304 0 Loop time of 0.582418 on 1 procs for 484 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27254583 -330.283043203 -330.283043203 Force two-norm initial, final = 1.41925 3.0243e-07 Force max component initial, final = 1.36021 1.4793e-07 Final line search alpha, max atom move = 1 1.4793e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40277 | 0.40277 | 0.40277 | 0.0 | 69.16 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 20.11 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 2.42 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04786 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724245 -330.36102 -330.36102 -352.90927 -123.75843 41.090488 -976.05987 -330.36102 0 724300 -330.36994 -330.36994 -3.1859635 -4.8665034 -6.3297619 1.6383749 -330.36994 0 724400 -330.37012 -330.37012 -0.45945942 -0.021913672 -0.29874274 -1.0577219 -330.37012 0 724500 -330.37012 -330.37012 0.81271773 0.18747244 1.5494503 0.70123045 -330.37012 0 724600 -330.37012 -330.37012 0.15392628 -0.99252065 0.9846221 0.46967738 -330.37012 0 724700 -330.37012 -330.37012 0.44299478 0.43736688 0.77903556 0.11258189 -330.37012 0 724800 -330.37012 -330.37012 0.1913112 0.20942979 0.46420472 -0.099700915 -330.37012 0 724900 -330.37012 -330.37012 0.2541246 0.35052706 0.27703502 0.13481171 -330.37012 0 725000 -330.37012 -330.37012 0.0007610195 -0.082628468 0.076290251 0.0086212755 -330.37012 0 725100 -330.37012 -330.37012 -0.002306733 -0.011737533 0.0086824668 -0.0038651325 -330.37012 0 725200 -330.37012 -330.37012 -5.728857e-05 -0.00027887612 -0.00048649845 0.00059350886 -330.37012 0 725300 -330.37012 -330.37012 -5.0521887e-07 1.6593253e-05 2.5011126e-05 -4.3120036e-05 -330.37012 0 725363 -330.37012 -330.37012 1.0003867e-08 -1.4025238e-08 -2.9004392e-08 7.3041231e-08 -330.37012 0 Loop time of 0.864445 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3610228 -330.370119346 -330.370119346 Force two-norm initial, final = 1.27107 6.50628e-10 Force max component initial, final = 1.20952 1.64958e-10 Final line search alpha, max atom move = 1 1.64958e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71407 | 0.71407 | 0.71407 | 0.0 | 82.60 Neigh | 0.041707 | 0.041707 | 0.041707 | 0.0 | 4.82 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 3.18 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.12 Other | | 0.07998 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 108 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 : 725363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725363 -330.4326 -330.4326 -275.92094 -153.42393 83.620182 -757.95906 -330.4326 0 725400 -330.43862 -330.43862 66.932361 38.761392 37.912346 124.12334 -330.43862 0 725500 -330.43884 -330.43884 11.670377 13.669385 12.11144 9.2303052 -330.43884 0 725600 -330.43885 -330.43885 -1.4588849 -1.1996608 -2.6577892 -0.51920457 -330.43885 0 725700 -330.43885 -330.43885 -0.6934207 0.33832367 -1.0483912 -1.3701945 -330.43885 0 725800 -330.43885 -330.43885 0.21655956 0.10969146 0.31654169 0.22344551 -330.43885 0 725900 -330.43885 -330.43885 -0.017620524 -0.065622068 0.012667309 9.3186017e-05 -330.43885 0 726000 -330.43885 -330.43885 -0.0010792922 0.00024064589 -0.0019471806 -0.0015313419 -330.43885 0 726100 -330.43885 -330.43885 6.1214956e-05 -3.1859579e-05 -3.4456239e-05 0.00024996069 -330.43885 0 726200 -330.43885 -330.43885 -7.6353582e-08 -8.4368915e-08 -8.0191038e-08 -6.4500792e-08 -330.43885 0 726260 -330.43885 -330.43885 1.5174096e-08 2.4834681e-08 7.1052812e-10 1.9977078e-08 -330.43885 0 Loop time of 1.18605 on 1 procs for 897 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.432596926 -330.438854384 -330.438854384 Force two-norm initial, final = 1.00429 4.08617e-11 Force max component initial, final = 0.938978 3.07563e-11 Final line search alpha, max atom move = 1 3.07563e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92693 | 0.92693 | 0.92693 | 0.0 | 78.15 Neigh | 0.034158 | 0.034158 | 0.034158 | 0.0 | 2.88 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 6.23 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.15 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 726260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726260 -330.47995 -330.47995 -154.41633 -157.96893 126.98245 -432.26251 -330.47995 0 726300 -330.48228 -330.48228 -26.614692 -31.484107 -8.989192 -39.370776 -330.48228 0 726400 -330.48241 -330.48241 -1.0975907 -0.32616868 -0.35178041 -2.614823 -330.48241 0 726500 -330.48242 -330.48242 -0.59664039 -2.940163 0.38287386 0.76736792 -330.48242 0 726600 -330.48242 -330.48242 -0.0097033964 -0.010994487 -0.0056829158 -0.012432786 -330.48242 0 726700 -330.48242 -330.48242 2.7429974e-05 0.00015946864 -9.2832301e-05 1.5653577e-05 -330.48242 0 726800 -330.48242 -330.48242 1.7413914e-07 1.1699933e-07 3.1858785e-07 8.6830247e-08 -330.48242 0 726900 -330.48242 -330.48242 1.1294709e-09 6.0989687e-09 -9.9767684e-09 7.2662124e-09 -330.48242 0 726902 -330.48242 -330.48242 -1.7430084e-08 1.871169e-09 -1.7208556e-09 -5.2440565e-08 -330.48242 0 Loop time of 0.545916 on 1 procs for 642 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 = -330.479946774 -330.482419133 -330.482419133 Force two-norm initial, final = 0.614902 6.54844e-11 Force max component initial, final = 0.535366 6.49601e-11 Final line search alpha, max atom move = 1 6.49601e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43128 | 0.43128 | 0.43128 | 0.0 | 79.00 Neigh | 0.026691 | 0.026691 | 0.026691 | 0.0 | 4.89 Comm | 0.015963 | 0.015963 | 0.015963 | 0.0 | 2.92 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.11 Other | | 0.07126 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 726902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726902 -330.4998 -330.4998 -33.317815 -155.82759 166.57281 -110.69866 -330.4998 0 727000 -330.50008 -330.50008 0.35976086 1.2507969 -0.25925709 0.08774275 -330.50008 0 727100 -330.50008 -330.50008 0.36449988 1.691031 -0.63768349 0.040152157 -330.50008 0 727200 -330.50008 -330.50008 0.48842071 1.0424958 0.53398477 -0.1112184 -330.50008 0 727300 -330.50008 -330.50008 -0.22371612 -0.78919685 0.9033572 -0.7853087 -330.50008 0 727400 -330.50008 -330.50008 8.4876457e-05 -0.0021818218 -0.0011499816 0.0035864327 -330.50008 0 727500 -330.50008 -330.50008 -2.4468449e-05 -0.0020464666 0.0007342159 0.0012388454 -330.50008 0 727600 -330.50008 -330.50008 -3.9001591e-05 3.1193978e-05 -0.00041055048 0.00026235173 -330.50008 0 727700 -330.50008 -330.50008 1.6332272e-07 2.5882806e-07 2.0657333e-07 2.4566755e-08 -330.50008 0 Loop time of 0.810611 on 1 procs for 798 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.499800213 -330.500081096 -330.500081096 Force two-norm initial, final = 0.318447 4.12464e-10 Force max component initial, final = 0.206272 3.20564e-10 Final line search alpha, max atom move = 1 3.20564e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69871 | 0.69871 | 0.69871 | 0.0 | 86.20 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 2.59 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 2.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.08 Other | | 0.0556 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 727700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727700 -330.49416 -330.49416 72.991241 -170.36793 215.13515 174.20651 -330.49416 0 727800 -330.49455 -330.49455 -0.92216509 -1.8456476 0.3255266 -1.2463743 -330.49455 0 727900 -330.49455 -330.49455 -0.83965668 -1.3361606 -1.0245549 -0.15825455 -330.49455 0 728000 -330.49455 -330.49455 -0.15495201 -0.23435532 -0.23154404 0.0010433377 -330.49455 0 728100 -330.49455 -330.49455 -0.062952468 -0.24495891 0.44017799 -0.38407648 -330.49455 0 728200 -330.49455 -330.49455 0.15624559 0.14820925 0.11477162 0.2057559 -330.49455 0 728300 -330.49455 -330.49455 -0.0083293102 0.013108884 -0.015459684 -0.02263713 -330.49455 0 728400 -330.49455 -330.49455 -0.00097399485 -0.0014010282 -0.0010198446 -0.00050111178 -330.49455 0 728402 -330.49455 -330.49455 -0.00041679009 -0.0012604793 -0.00028508259 0.00029519164 -330.49455 0 Loop time of 0.530043 on 1 procs for 702 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 = -330.494156278 -330.494554346 -330.494554346 Force two-norm initial, final = 0.408683 4.13141e-06 Force max component initial, final = 0.266399 1.56137e-06 Final line search alpha, max atom move = 1 1.56137e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43492 | 0.43492 | 0.43492 | 0.0 | 82.05 Neigh | 0.031611 | 0.031611 | 0.031611 | 0.0 | 5.96 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.11 Other | | 0.04742 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 728402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728402 -330.46851 -330.46851 154.16593 -184.68143 246.90402 400.27519 -330.46851 0 728500 -330.46998 -330.46998 -6.969914 -3.1302617 -22.686724 4.9072437 -330.46998 0 728600 -330.46998 -330.46998 -0.24874034 -0.18167764 0.11313712 -0.67768049 -330.46998 0 728700 -330.46998 -330.46998 -0.48443164 -0.54077021 -0.55296661 -0.3595581 -330.46998 0 728800 -330.46998 -330.46998 -0.12255712 -0.11050098 -0.1408915 -0.11627889 -330.46998 0 728900 -330.46998 -330.46998 -0.0096013053 -0.028115162 -0.017858085 0.01716933 -330.46998 0 729000 -330.46998 -330.46998 -0.0011110095 -0.0070058938 0.0034430524 0.00022981297 -330.46998 0 729044 -330.46998 -330.46998 -0.0043378651 0.0033185166 -0.020341637 0.0040095254 -330.46998 0 Loop time of 0.647377 on 1 procs for 642 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.468508954 -330.469981481 -330.469981481 Force two-norm initial, final = 0.643629 2.72642e-05 Force max component initial, final = 0.495684 2.51874e-05 Final line search alpha, max atom move = 1 2.51874e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53723 | 0.53723 | 0.53723 | 0.0 | 82.99 Neigh | 0.042152 | 0.042152 | 0.042152 | 0.0 | 6.51 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 2.20 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.08 Other | | 0.05307 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 47 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 : 729044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729044 -330.43069 -330.43069 185.97967 -192.04938 245.17163 504.81675 -330.43069 0 729100 -330.43283 -330.43283 -13.342659 -27.059561 -3.2293424 -9.7390734 -330.43283 0 729200 -330.43285 -330.43285 -0.13451188 -0.59529298 -3.7334521 3.9252094 -330.43285 0 729300 -330.43285 -330.43285 0.3477692 0.46679894 0.52383606 0.052672587 -330.43285 0 729400 -330.43285 -330.43285 0.14002625 0.37236918 -0.26143297 0.30914255 -330.43285 0 729500 -330.43285 -330.43285 -0.0021742715 -0.0018858991 -0.0020116647 -0.0026252505 -330.43285 0 729600 -330.43285 -330.43285 -2.7022403e-06 -3.7524772e-05 2.2737351e-05 6.6806998e-06 -330.43285 0 729700 -330.43285 -330.43285 8.8904933e-08 1.1039098e-07 6.2278696e-08 9.4045124e-08 -330.43285 0 729784 -330.43285 -330.43285 9.5060261e-09 1.1408349e-08 9.4677279e-09 7.6420018e-09 -330.43285 0 Loop time of 0.576564 on 1 procs for 740 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 = -330.430685434 -330.432852898 -330.432852898 Force two-norm initial, final = 0.758644 2.10946e-11 Force max component initial, final = 0.62521 1.41355e-11 Final line search alpha, max atom move = 1 1.41355e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48723 | 0.48723 | 0.48723 | 0.0 | 84.51 Neigh | 0.019287 | 0.019287 | 0.019287 | 0.0 | 3.35 Comm | 0.017151 | 0.017151 | 0.017151 | 0.0 | 2.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05209 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 51 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 : 729784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729784 -330.38742 -330.38742 189.07886 -183.2753 223.73138 526.78051 -330.38742 0 729800 -330.38948 -330.38948 -86.522439 34.587064 -164.05204 -130.10234 -330.38948 0 729900 -330.38968 -330.38968 -1.4705575 -4.536893 2.9259475 -2.8007269 -330.38968 0 730000 -330.38968 -330.38968 -0.75407808 -0.62253438 -1.2949048 -0.34479509 -330.38968 0 730100 -330.38968 -330.38968 -0.68954721 0.30338633 -0.4604114 -1.9116166 -330.38968 0 730200 -330.38968 -330.38968 -0.51547208 -0.60382828 -0.94718216 0.0045942032 -330.38968 0 730300 -330.38968 -330.38968 -0.01129338 0.002922973 -0.018724223 -0.01807889 -330.38968 0 730400 -330.38968 -330.38968 -5.2684248e-05 -0.00039022274 0.00023213501 3.4984648e-08 -330.38968 0 730407 -330.38968 -330.38968 3.7419449e-05 0.00023640164 -2.5701756e-06 -0.00012157312 -330.38968 0 Loop time of 0.561974 on 1 procs for 623 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 = -330.387419947 -330.389683905 -330.389683905 Force two-norm initial, final = 0.769928 5.14149e-07 Force max component initial, final = 0.652492 2.92937e-07 Final line search alpha, max atom move = 1 2.92937e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48064 | 0.48064 | 0.48064 | 0.0 | 85.53 Neigh | 0.021986 | 0.021986 | 0.021986 | 0.0 | 3.91 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 2.65 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.04374 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 730407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730407 -330.34406 -330.34406 177.53076 -152.66055 191.90989 493.34293 -330.34406 0 730500 -330.34598 -330.34598 3.2624821 2.4183662 5.0636414 2.3054388 -330.34598 0 730600 -330.34599 -330.34599 -0.8996162 -0.8361867 -1.1256156 -0.73704626 -330.34599 0 730700 -330.34599 -330.34599 -0.11727711 0.48838028 -0.079328409 -0.76088322 -330.34599 0 730800 -330.34599 -330.34599 -0.13758925 -0.12300051 -0.208226 -0.081541244 -330.34599 0 730900 -330.34599 -330.34599 -0.34054772 -0.15832816 -0.6246297 -0.23868528 -330.34599 0 731000 -330.34599 -330.34599 -0.034233787 -0.0089506265 -0.013220098 -0.080530637 -330.34599 0 731100 -330.34599 -330.34599 -0.0039887459 -0.014186667 0.019695961 -0.017475532 -330.34599 0 731200 -330.34599 -330.34599 -4.0766904e-05 -0.00010158635 -7.0685953e-05 4.9971594e-05 -330.34599 0 731258 -330.34599 -330.34599 -3.0594366e-07 4.2607475e-07 4.0705693e-06 -5.414475e-06 -330.34599 0 Loop time of 0.801729 on 1 procs for 851 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 = -330.344055206 -330.345994195 -330.345994195 Force two-norm initial, final = 0.706759 1.07345e-08 Force max component initial, final = 0.61115 6.70657e-09 Final line search alpha, max atom move = 1 6.70657e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68521 | 0.68521 | 0.68521 | 0.0 | 85.47 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.90 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.62 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.06334 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 731258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731258 -330.30488 -330.30488 160.01182 -98.027997 155.18829 422.87517 -330.30488 0 731300 -330.30624 -330.30624 -4.5794877 -12.006198 6.76286 -8.4951256 -330.30624 0 731400 -330.30629 -330.30629 -0.062842214 -0.24356531 0.3949405 -0.33990184 -330.30629 0 731500 -330.30629 -330.30629 0.73112382 0.8489478 0.58225461 0.76216905 -330.30629 0 731600 -330.30629 -330.30629 -0.20872351 -0.19484885 -0.062155856 -0.36916583 -330.30629 0 731700 -330.30629 -330.30629 0.29811117 0.32763961 0.175842 0.39085192 -330.30629 0 731800 -330.30629 -330.30629 0.023548059 0.026079085 0.027590341 0.01697475 -330.30629 0 731900 -330.30629 -330.30629 0.0013475038 0.0027008505 0.0014516815 -0.00011002064 -330.30629 0 732000 -330.30629 -330.30629 1.830675e-05 0.00013838228 -3.8267484e-06 -7.9635283e-05 -330.30629 0 732100 -330.30629 -330.30629 -1.4796002e-07 -6.6705633e-07 -9.177021e-07 1.1408784e-06 -330.30629 0 732200 -330.30629 -330.30629 -9.3493607e-08 -2.8381181e-07 -2.128518e-07 2.1618279e-07 -330.30629 0 732300 -330.30629 -330.30629 -2.8554866e-07 -6.1563649e-07 -4.8413137e-07 2.431219e-07 -330.30629 0 732344 -330.30629 -330.30629 -1.2633669e-08 -3.183471e-08 -7.114224e-09 1.0479281e-09 -330.30629 0 Loop time of 1.04868 on 1 procs for 1086 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.304876213 -330.306289818 -330.306289818 Force two-norm initial, final = 0.592486 4.80916e-11 Force max component initial, final = 0.523917 3.94515e-11 Final line search alpha, max atom move = 1 3.94515e-11 Iterations, force evaluations = 1086 2171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86716 | 0.86716 | 0.86716 | 0.0 | 82.69 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 1.73 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 3.84 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.1219 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 732344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732344 -330.27329 -330.27329 136.07665 -33.226431 115.06856 326.38784 -330.27329 0 732400 -330.27414 -330.27414 -29.043539 -36.336059 -35.070423 -15.724135 -330.27414 0 732500 -330.27414 -330.27414 -0.038324344 0.60249337 -0.20439628 -0.51307012 -330.27414 0 732600 -330.27414 -330.27414 -0.34921342 -0.37927592 -0.28768872 -0.38067562 -330.27414 0 732700 -330.27414 -330.27414 7.2105256e-05 -0.0028380382 0.00098668541 0.0020676685 -330.27414 0 732800 -330.27414 -330.27414 -9.8053078e-05 -8.9213375e-05 -9.7233722e-05 -0.00010771214 -330.27414 0 732900 -330.27414 -330.27414 -1.7020903e-08 -7.190396e-08 5.2002836e-08 -3.1161584e-08 -330.27414 0 732988 -330.27414 -330.27414 -2.3592329e-08 -9.3122715e-09 -3.1574942e-08 -2.9889772e-08 -330.27414 0 Loop time of 0.646687 on 1 procs for 644 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 = -330.273290651 -330.274143436 -330.274143436 Force two-norm initial, final = 0.447936 5.53445e-11 Force max component initial, final = 0.404421 3.91271e-11 Final line search alpha, max atom move = 1 3.91271e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 81.97 Neigh | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.42 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 4.69 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.06989 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 732988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732988 -330.25164 -330.25164 96.381147 10.233423 70.915501 207.99452 -330.25164 0 733000 -330.25197 -330.25197 -1.0172456 -0.7998432 -0.4834234 -1.7684702 -330.25197 0 733100 -330.252 -330.252 -6.0182254 -1.0360061 -8.254811 -8.763859 -330.252 0 733200 -330.25201 -330.25201 -0.026573224 -0.018195354 -0.098012347 0.036488029 -330.25201 0 733300 -330.25201 -330.25201 -0.063959588 -0.010571157 -0.12507901 -0.0562286 -330.25201 0 733400 -330.25201 -330.25201 0.010270713 -0.0018336006 0.020515353 0.012130386 -330.25201 0 733500 -330.25201 -330.25201 -9.8509674e-05 0.00047275661 -0.00016113085 -0.00060715478 -330.25201 0 733600 -330.25201 -330.25201 -7.0881733e-07 -7.4889304e-06 -4.5321703e-06 9.8946487e-06 -330.25201 0 733700 -330.25201 -330.25201 7.4960961e-06 5.8473732e-06 9.4382749e-06 7.2026402e-06 -330.25201 0 733800 -330.25201 -330.25201 -3.150047e-09 -3.3316511e-09 -3.6286665e-09 -2.4898233e-09 -330.25201 0 733824 -330.25201 -330.25201 -5.1703827e-09 -6.4317075e-09 -6.7735335e-09 -2.3059072e-09 -330.25201 0 Loop time of 1.31998 on 1 procs for 836 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 = -330.251639026 -330.25200565 -330.25200565 Force two-norm initial, final = 0.284294 1.60266e-11 Force max component initial, final = 0.257748 8.39447e-12 Final line search alpha, max atom move = 1 8.39447e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 90.12 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.96 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 1.52 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.09664 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733824 -330.24104 -330.24104 35.395439 10.497507 23.376105 72.312705 -330.24104 0 733900 -330.2411 -330.2411 -2.7298819 -5.0095729 -2.4535032 -0.72656948 -330.2411 0 734000 -330.2411 -330.2411 0.58015769 0.34988945 0.72821532 0.6623683 -330.2411 0 734100 -330.2411 -330.2411 -0.046503827 -0.095010165 0.0033688834 -0.047870199 -330.2411 0 734200 -330.2411 -330.2411 0.011775756 0.080300152 0.089063883 -0.13403677 -330.2411 0 734300 -330.2411 -330.2411 0.0033412544 0.0046588278 0.0024944569 0.0028704786 -330.2411 0 734400 -330.2411 -330.2411 0.0011008381 0.0033402386 0.0074236916 -0.0074614159 -330.2411 0 734412 -330.2411 -330.2411 0.00013103931 2.5489779e-05 0.0004326239 -6.4995738e-05 -330.2411 0 Loop time of 0.896427 on 1 procs for 588 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241039401 -330.241102627 -330.241102627 Force two-norm initial, final = 0.100971 2.2453e-06 Force max component initial, final = 0.0896171 5.36169e-07 Final line search alpha, max atom move = 1 5.36169e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79607 | 0.79607 | 0.79607 | 0.0 | 88.81 Neigh | 0.0057762 | 0.0057762 | 0.0057762 | 0.0 | 0.64 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 3.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.07 Other | | 0.06696 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734412 -330.24177 -330.24177 -37.409673 -17.405442 -25.057389 -69.766189 -330.24177 0 734500 -330.24181 -330.24181 0.011687946 -0.11633586 -0.023505624 0.17490532 -330.24181 0 734600 -330.24181 -330.24181 0.006157518 -0.10956993 -0.11920238 0.24724487 -330.24181 0 734700 -330.24181 -330.24181 -0.011505771 0.042612891 0.0072393339 -0.084369536 -330.24181 0 734730 -330.24181 -330.24181 0.011116073 -0.033705874 -0.048565394 0.11561949 -330.24181 0 Loop time of 0.487648 on 1 procs for 318 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241766936 -330.241807401 -330.241807401 Force two-norm initial, final = 0.0975422 0.000182612 Force max component initial, final = 0.0864636 0.000143291 Final line search alpha, max atom move = 1 0.000143291 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36164 | 0.36164 | 0.36164 | 0.0 | 74.16 Neigh | 0.039201 | 0.039201 | 0.039201 | 0.0 | 8.04 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 4.85 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.06 Other | | 0.06278 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 734730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734730 -330.25372 -330.25372 -101.44544 -29.75679 -71.344492 -203.23505 -330.25372 0 734800 -330.25402 -330.25402 0.025642643 -0.51801471 -2.9536761 3.5486187 -330.25402 0 734900 -330.25403 -330.25403 -1.2866059 -0.031743257 -2.0851407 -1.7429339 -330.25403 0 735000 -330.25403 -330.25403 0.83965332 0.21822624 0.11301935 2.1877144 -330.25403 0 735100 -330.25403 -330.25403 -0.64753399 -0.92335424 -1.8613436 0.84209592 -330.25403 0 735162 -330.25403 -330.25403 -0.035957807 -0.011635101 -0.034570102 -0.061668218 -330.25403 0 Loop time of 0.560846 on 1 procs for 432 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.253720066 -330.254027762 -330.254027762 Force two-norm initial, final = 0.278287 0.000111939 Force max component initial, final = 0.251868 7.64251e-05 Final line search alpha, max atom move = 1 7.64251e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4683 | 0.4683 | 0.4683 | 0.0 | 83.50 Neigh | 0.025086 | 0.025086 | 0.025086 | 0.0 | 4.47 Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 1.82 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.07 Other | | 0.05676 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 735162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735162 -330.27623 -330.27623 -144.45887 -1.1284837 -113.13771 -319.11041 -330.27623 0 735200 -330.27698 -330.27698 9.3481082 6.5180952 -2.3983741 23.924604 -330.27698 0 735300 -330.27701 -330.27701 1.8478606 2.2853534 3.0081885 0.25003999 -330.27701 0 735400 -330.27701 -330.27701 -0.23642764 0.37080496 -0.34439884 -0.73568903 -330.27701 0 735500 -330.27701 -330.27701 -0.17376692 0.079840475 -0.20242275 -0.3987185 -330.27701 0 735600 -330.27701 -330.27701 -0.059747561 0.035219916 -0.033609456 -0.18085314 -330.27701 0 735700 -330.27701 -330.27701 0.11296534 0.074166139 0.12575251 0.13897736 -330.27701 0 735800 -330.27701 -330.27701 -0.010411345 -0.015708315 -0.011561459 -0.0039642612 -330.27701 0 735900 -330.27701 -330.27701 -0.0032732354 -0.0032117012 -0.0034137043 -0.0031943006 -330.27701 0 735912 -330.27701 -330.27701 -5.9561361e-06 8.0258312e-07 -0.00033501909 0.0003163481 -330.27701 0 Loop time of 0.786063 on 1 procs for 750 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276234166 -330.277012952 -330.277012952 Force two-norm initial, final = 0.433768 6.79842e-07 Force max component initial, final = 0.395438 4.15106e-07 Final line search alpha, max atom move = 1 4.15106e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64503 | 0.64503 | 0.64503 | 0.0 | 82.06 Neigh | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.28 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 5.02 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.08284 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 735912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735912 -330.30762 -330.30762 -170.25227 55.075905 -150.06606 -415.76664 -330.30762 0 736000 -330.30897 -330.30897 0.93734218 1.6167939 1.5682244 -0.37299177 -330.30897 0 736100 -330.30898 -330.30898 0.42207027 0.31243437 0.54279864 0.4109778 -330.30898 0 736200 -330.30898 -330.30898 -0.036684258 -0.19086459 0.11719331 -0.036381493 -330.30898 0 736300 -330.30898 -330.30898 -0.0015809092 -0.0016017791 -0.0011760779 -0.0019648706 -330.30898 0 736400 -330.30898 -330.30898 -2.3632393e-07 4.7149847e-06 -4.567166e-06 -8.5679047e-07 -330.30898 0 736500 -330.30898 -330.30898 -4.6780782e-09 -9.9861077e-09 8.6866446e-09 -1.2734772e-08 -330.30898 0 736584 -330.30898 -330.30898 -8.192856e-09 -5.3591547e-11 -7.5538191e-09 -1.6971157e-08 -330.30898 0 Loop time of 0.867338 on 1 procs for 672 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307618821 -330.308978838 -330.308978838 Force two-norm initial, final = 0.570239 2.39792e-11 Force max component initial, final = 0.515153 2.10296e-11 Final line search alpha, max atom move = 1 2.10296e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71734 | 0.71734 | 0.71734 | 0.0 | 82.71 Neigh | 0.04441 | 0.04441 | 0.04441 | 0.0 | 5.12 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 4.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.06707 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736584 -330.34519 -330.34519 -189.28624 108.77513 -183.47748 -493.15636 -330.34519 0 736600 -330.34689 -330.34689 -0.063499745 21.660114 2.9121487 -24.762762 -330.34689 0 736700 -330.34715 -330.34715 0.85996721 0.55521065 3.2293891 -1.2046981 -330.34715 0 736800 -330.34715 -330.34715 -1.5461798 -0.877143 -2.6493095 -1.112087 -330.34715 0 736900 -330.34715 -330.34715 -0.71936584 -0.081057769 -1.6064614 -0.4705784 -330.34715 0 737000 -330.34715 -330.34715 -0.22205124 -0.43646861 0.045433323 -0.27511843 -330.34715 0 737100 -330.34715 -330.34715 -0.029558861 -0.14002395 0.022710474 0.028636896 -330.34715 0 737200 -330.34715 -330.34715 -0.010773295 -0.011444332 -0.0097125463 -0.011163008 -330.34715 0 737300 -330.34715 -330.34715 0.00036887146 0.0027893397 0.00096230564 -0.002645031 -330.34715 0 737372 -330.34715 -330.34715 3.6329335e-06 3.3439241e-06 2.2074066e-06 5.3474697e-06 -330.34715 0 Loop time of 0.747734 on 1 procs for 788 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 = -330.345186311 -330.347151385 -330.347151385 Force two-norm initial, final = 0.686722 1.14435e-08 Force max component initial, final = 0.610958 6.62567e-09 Final line search alpha, max atom move = 1 6.62567e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63878 | 0.63878 | 0.63878 | 0.0 | 85.43 Neigh | 0.021699 | 0.021699 | 0.021699 | 0.0 | 2.90 Comm | 0.020575 | 0.020575 | 0.020575 | 0.0 | 2.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.06564 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 737372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737372 -330.38546 -330.38546 -203.59338 143.39558 -213.59852 -540.57719 -330.38546 0 737400 -330.38771 -330.38771 82.508174 58.581838 123.46792 65.474769 -330.38771 0 737500 -330.38789 -330.38789 -0.18559301 -4.6846771 1.185742 2.942156 -330.38789 0 737600 -330.3879 -330.3879 -2.2122892 -0.44564009 -4.3665864 -1.8246412 -330.3879 0 737700 -330.3879 -330.3879 -0.90050392 -1.1532478 -1.8304413 0.28217738 -330.3879 0 737800 -330.3879 -330.3879 0.0086993755 0.0087480955 -0.0026568752 0.020006906 -330.3879 0 737817 -330.3879 -330.3879 -0.0052675933 -0.0043368203 -0.0070525078 -0.0044134518 -330.3879 0 Loop time of 0.535225 on 1 procs for 445 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38545994 -330.38790118 -330.38790118 Force two-norm initial, final = 0.764008 1.32674e-05 Force max component initial, final = 0.669603 8.7353e-06 Final line search alpha, max atom move = 1 8.7353e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39255 | 0.39255 | 0.39255 | 0.0 | 73.34 Neigh | 0.079597 | 0.079597 | 0.079597 | 0.0 | 14.87 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 2.38 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.08 Other | | 0.04985 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 737817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737817 -330.42388 -330.42388 -202.87614 162.87803 -237.12049 -534.38597 -330.42388 0 737900 -330.42637 -330.42637 12.694801 4.2855151 14.528282 19.270606 -330.42637 0 738000 -330.4264 -330.4264 -1.7855181 -2.5606307 -0.84505541 -1.9508683 -330.4264 0 738100 -330.4264 -330.4264 -0.64604541 -0.99561078 -0.8023448 -0.14018065 -330.4264 0 738200 -330.4264 -330.4264 0.19976696 -0.24007312 1.1944055 -0.35503147 -330.4264 0 738300 -330.4264 -330.4264 -0.044684469 -0.033544234 -0.073714647 -0.026794526 -330.4264 0 738400 -330.4264 -330.4264 -0.00019023847 0.00060827385 -0.00021788505 -0.00096110422 -330.4264 0 738500 -330.4264 -330.4264 -1.1363147e-05 -3.1463071e-05 2.3201741e-05 -2.582811e-05 -330.4264 0 738572 -330.4264 -330.4264 5.4309853e-08 5.865513e-08 2.8630219e-08 7.564421e-08 -330.4264 0 Loop time of 0.589312 on 1 procs for 755 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 = -330.423881001 -330.426399687 -330.426399687 Force two-norm initial, final = 0.773435 2.1707e-09 Force max component initial, final = 0.661823 5.77923e-10 Final line search alpha, max atom move = 1 5.77923e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48425 | 0.48425 | 0.48425 | 0.0 | 82.17 Neigh | 0.029563 | 0.029563 | 0.029563 | 0.0 | 5.02 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 3.22 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.12 Other | | 0.05563 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 738572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738572 -330.45415 -330.45415 -172.36318 175.46377 -247.44025 -445.11306 -330.45415 0 738600 -330.45591 -330.45591 12.326397 15.626143 33.939172 -12.586123 -330.45591 0 738700 -330.45609 -330.45609 -0.17569418 -0.11027682 -0.71904166 0.30223595 -330.45609 0 738800 -330.45609 -330.45609 0.94709568 0.74223263 2.0960988 0.002955636 -330.45609 0 738900 -330.45609 -330.45609 0.74861314 1.6387585 0.42711821 0.17996274 -330.45609 0 739000 -330.45609 -330.45609 -0.29517874 -0.38805081 -0.30581414 -0.19167126 -330.45609 0 739100 -330.45609 -330.45609 -0.057445068 -0.031578413 -0.13667082 -0.0040859727 -330.45609 0 739200 -330.45609 -330.45609 -0.0089094317 -0.0039986803 -0.012356235 -0.010373379 -330.45609 0 739300 -330.45609 -330.45609 0.00087269162 0.00047618555 0.002326364 -0.00018447468 -330.45609 0 739400 -330.45609 -330.45609 -9.3853789e-08 8.6285116e-08 -1.6268438e-07 -2.051621e-07 -330.45609 0 739420 -330.45609 -330.45609 -2.1109147e-08 -2.6147988e-08 -7.102091e-09 -3.0077362e-08 -330.45609 0 Loop time of 0.99326 on 1 procs for 848 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 = -330.454152991 -330.456093251 -330.456093251 Force two-norm initial, final = 0.684906 1.00371e-10 Force max component initial, final = 0.551167 3.72494e-11 Final line search alpha, max atom move = 1 3.72494e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84227 | 0.84227 | 0.84227 | 0.0 | 84.80 Neigh | 0.034478 | 0.034478 | 0.034478 | 0.0 | 3.47 Comm | 0.034747 | 0.034747 | 0.034747 | 0.0 | 3.50 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.09 Other | | 0.08072 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 739420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739420 -330.46838 -330.46838 -98.202997 185.34655 -235.32396 -244.63157 -330.46838 0 739500 -330.46915 -330.46915 20.348592 48.520275 -8.1362923 20.661793 -330.46915 0 739600 -330.46917 -330.46917 -1.4264802 -3.1301104 -1.0698358 -0.079494348 -330.46917 0 739700 -330.46917 -330.46917 -0.87695425 -0.87944065 -1.0432429 -0.70817923 -330.46917 0 739800 -330.46917 -330.46917 0.23630512 0.33712894 -0.16502865 0.53681507 -330.46917 0 739900 -330.46917 -330.46917 -0.0011725074 -0.00030901152 -0.0011039667 -0.0021045439 -330.46917 0 740000 -330.46917 -330.46917 -3.3955953e-06 3.688841e-06 -1.6179595e-05 2.3039685e-06 -330.46917 0 740100 -330.46917 -330.46917 -1.3448578e-06 7.8085801e-07 -2.4052327e-06 -2.4101987e-06 -330.46917 0 740160 -330.46917 -330.46917 1.2957926e-07 1.9865707e-07 1.4480252e-07 4.527818e-08 -330.46917 0 Loop time of 0.791456 on 1 procs for 740 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 = -330.468378509 -330.46917329 -330.46917329 Force two-norm initial, final = 0.488016 3.12448e-10 Force max component initial, final = 0.302873 2.45846e-10 Final line search alpha, max atom move = 1 2.45846e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6276 | 0.6276 | 0.6276 | 0.0 | 79.30 Neigh | 0.04184 | 0.04184 | 0.04184 | 0.0 | 5.29 Comm | 0.036039 | 0.036039 | 0.036039 | 0.0 | 4.55 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.09 Other | | 0.08512 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740160 -330.4591 -330.4591 30.742693 202.57247 -196.74767 86.403287 -330.4591 0 740200 -330.45935 -330.45935 3.5970205 5.6197692 2.309023 2.8622692 -330.45935 0 740300 -330.45936 -330.45936 -0.09910006 0.27306953 -0.91864783 0.34827812 -330.45936 0 740400 -330.45936 -330.45936 -0.24102305 -0.37758791 -0.23425744 -0.11122381 -330.45936 0 740500 -330.45936 -330.45936 -0.071872119 0.027132086 -0.19812541 -0.044623029 -330.45936 0 740600 -330.45936 -330.45936 0.0033355052 -0.0068807791 0.01352371 0.0033635842 -330.45936 0 740700 -330.45936 -330.45936 0.0013649543 0.0013372783 0.0015306035 0.001226981 -330.45936 0 740787 -330.45936 -330.45936 -2.5156162e-07 6.3843852e-07 -2.08653e-06 6.9340661e-07 -330.45936 0 Loop time of 0.667667 on 1 procs for 627 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 = -330.459104481 -330.459364393 -330.459364393 Force two-norm initial, final = 0.368672 8.0139e-09 Force max component initial, final = 0.250777 2.58385e-09 Final line search alpha, max atom move = 1 2.58385e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55853 | 0.55853 | 0.55853 | 0.0 | 83.65 Neigh | 0.014623 | 0.014623 | 0.014623 | 0.0 | 2.19 Comm | 0.031456 | 0.031456 | 0.031456 | 0.0 | 4.71 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.06229 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 740787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740787 -330.42036 -330.42036 250.3373 274.24217 -151.14408 627.91381 -330.42036 0 740800 -330.4231 -330.4231 -45.228671 -14.767202 -35.086001 -85.832811 -330.4231 0 740900 -330.42358 -330.42358 -4.4861482 -20.156962 -3.1392412 9.8377589 -330.42358 0 741000 -330.42359 -330.42359 3.8279493 2.2285224 4.7023977 4.5529278 -330.42359 0 741100 -330.4236 -330.4236 0.07607019 0.23443973 -0.1867971 0.18056794 -330.4236 0 741200 -330.4236 -330.4236 0.0053992498 0.0024876645 0.016314656 -0.002604571 -330.4236 0 741300 -330.4236 -330.4236 0.00060223008 -0.001278938 0.00040952153 0.0026761067 -330.4236 0 741400 -330.4236 -330.4236 7.8002703e-05 -0.00013146696 0.00035961163 5.8634457e-06 -330.4236 0 741431 -330.4236 -330.4236 -1.4601808e-05 -1.6671455e-05 6.3803904e-05 -9.0937874e-05 -330.4236 0 Loop time of 0.510454 on 1 procs for 644 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 = -330.420360841 -330.42359512 -330.42359512 Force two-norm initial, final = 0.896288 2.45269e-07 Force max component initial, final = 0.777354 1.1256e-07 Final line search alpha, max atom move = 1 1.1256e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41633 | 0.41633 | 0.41633 | 0.0 | 81.56 Neigh | 0.027972 | 0.027972 | 0.027972 | 0.0 | 5.48 Comm | 0.016502 | 0.016502 | 0.016502 | 0.0 | 3.23 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.04888 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 741431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741431 -330.35421 -330.35421 416.5066 282.35739 -105.5225 1072.6849 -330.35421 0 741500 -330.36229 -330.36229 -6.1098397 20.395793 -3.3043562 -35.420956 -330.36229 0 741600 -330.3624 -330.3624 0.055673379 0.54091673 -0.29440295 -0.079493643 -330.3624 0 741700 -330.3624 -330.3624 -0.13511681 -0.11372064 0.18222873 -0.47385852 -330.3624 0 741800 -330.3624 -330.3624 0.027068672 -0.090434585 -0.011785028 0.18342563 -330.3624 0 741900 -330.3624 -330.3624 -0.11011112 -0.15444086 -0.1039747 -0.071917796 -330.3624 0 742000 -330.3624 -330.3624 -0.003446747 0.025775548 -0.0080114844 -0.028104305 -330.3624 0 742100 -330.3624 -330.3624 -0.0039670738 -0.020781912 0.03751615 -0.028635459 -330.3624 0 742200 -330.3624 -330.3624 -0.00052531518 0.00043436527 -0.0010104273 -0.00099988353 -330.3624 0 742300 -330.3624 -330.3624 7.6153611e-08 -2.0665041e-07 1.142918e-06 -7.0780679e-07 -330.3624 0 742400 -330.3624 -330.3624 -6.0670853e-08 -4.6544151e-08 -6.2906345e-08 -7.2562062e-08 -330.3624 0 742424 -330.3624 -330.3624 4.7188358e-08 3.2241764e-08 6.7582421e-08 4.1740889e-08 -330.3624 0 Loop time of 1.00072 on 1 procs for 993 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354206908 -330.362404542 -330.362404542 Force two-norm initial, final = 1.42952 1.08267e-10 Force max component initial, final = 1.32823 8.37266e-11 Final line search alpha, max atom move = 1 8.37266e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77373 | 0.77373 | 0.77373 | 0.0 | 77.32 Neigh | 0.10177 | 0.10177 | 0.10177 | 0.0 | 10.17 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 2.62 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.11 Other | | 0.09765 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 742424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742424 -330.27083 -330.27083 488.60916 221.3788 -58.319895 1302.7686 -330.27083 0 742500 -330.28219 -330.28219 -0.023495006 -5.4706161 -1.8444901 7.2446212 -330.28219 0 742600 -330.28229 -330.28229 -0.15848391 -0.66012433 -1.6972067 1.8818793 -330.28229 0 742700 -330.28229 -330.28229 2.3567244 2.2143982 1.8692392 2.9865358 -330.28229 0 742800 -330.28229 -330.28229 -0.21375871 -0.39682412 -0.25121937 0.00676735 -330.28229 0 742900 -330.28229 -330.28229 -0.023012465 0.041282571 -0.04487331 -0.065446655 -330.28229 0 743000 -330.28229 -330.28229 0.001607535 -0.01277286 0.015410034 0.0021854306 -330.28229 0 743100 -330.28229 -330.28229 -0.001129748 0.019791148 -0.015686246 -0.0074941454 -330.28229 0 743186 -330.28229 -330.28229 -0.00023465803 -8.7005924e-05 -5.0040802e-05 -0.00056692738 -330.28229 0 Loop time of 0.799944 on 1 procs for 762 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27082755 -330.282286941 -330.282286941 Force two-norm initial, final = 1.70048 2.04206e-06 Force max component initial, final = 1.61359 7.01982e-07 Final line search alpha, max atom move = 1 7.01982e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66811 | 0.66811 | 0.66811 | 0.0 | 83.52 Neigh | 0.035407 | 0.035407 | 0.035407 | 0.0 | 4.43 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 2.52 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.0754 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 743186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743186 -330.17861 -330.17861 513.26828 149.84787 -16.193558 1406.1505 -330.17861 0 743200 -330.19021 -330.19021 372.7817 353.14726 565.52197 199.67586 -330.19021 0 743300 -330.19147 -330.19147 -2.9574529 -5.923984 -4.7693897 1.821015 -330.19147 0 743400 -330.19149 -330.19149 -0.20780954 -0.57434011 -0.67656097 0.62747245 -330.19149 0 743500 -330.19149 -330.19149 -0.0043265892 0.001133545 0.022211364 -0.036324677 -330.19149 0 743600 -330.19149 -330.19149 -0.00051554281 0.0038760284 -0.004191988 -0.0012306688 -330.19149 0 743700 -330.19149 -330.19149 1.8582021e-06 -8.3505894e-05 -0.00013270793 0.00022178843 -330.19149 0 743796 -330.19149 -330.19149 3.7913033e-07 3.0377614e-07 4.9511269e-07 3.3850215e-07 -330.19149 0 Loop time of 0.560919 on 1 procs for 610 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178606598 -330.191486812 -330.191486812 Force two-norm initial, final = 1.81944 1.08514e-09 Force max component initial, final = 1.74223 6.13709e-10 Final line search alpha, max atom move = 1 6.13709e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45866 | 0.45866 | 0.45866 | 0.0 | 81.77 Neigh | 0.033185 | 0.033185 | 0.033185 | 0.0 | 5.92 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 3.10 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.12 Other | | 0.05087 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 743796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743796 -330.08457 -330.08457 510.24265 86.66366 14.778573 1429.2857 -330.08457 0 743800 -330.08817 -330.08817 -409.69236 -964.48198 -1079.3946 814.79954 -330.08817 0 743900 -330.09734 -330.09734 33.390611 23.953523 49.94869 26.269619 -330.09734 0 744000 -330.09744 -330.09744 -0.55672233 -0.59369018 -0.45505386 -0.62142295 -330.09744 0 744100 -330.09744 -330.09744 -0.46507787 -0.39519612 -0.43553036 -0.56450714 -330.09744 0 744200 -330.09744 -330.09744 -0.090266435 -0.1022609 -0.21190266 0.043364256 -330.09744 0 744300 -330.09744 -330.09744 -0.019377689 0.014004474 -0.040503991 -0.031633551 -330.09744 0 744400 -330.09744 -330.09744 -0.063704613 -0.12382499 -0.047914307 -0.019374539 -330.09744 0 744500 -330.09744 -330.09744 0.017037915 -0.092260282 0.27004768 -0.12667365 -330.09744 0 744600 -330.09744 -330.09744 0.00026883132 0.00070669394 0.00034025147 -0.00024045145 -330.09744 0 744700 -330.09744 -330.09744 7.4759125e-05 0.00012269393 -0.00011209934 0.00021368278 -330.09744 0 744800 -330.09744 -330.09744 -1.5829808e-06 -8.4158424e-06 1.5602616e-06 2.1066385e-06 -330.09744 0 744817 -330.09744 -330.09744 1.4578922e-07 3.4888445e-07 9.6807976e-07 -8.7959656e-07 -330.09744 0 Loop time of 1.43451 on 1 procs for 1021 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084570514 -330.097441307 -330.097441307 Force two-norm initial, final = 1.84198 2.06793e-09 Force max component initial, final = 1.77153 1.20035e-09 Final line search alpha, max atom move = 1 1.20035e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 84.64 Neigh | 0.03669 | 0.03669 | 0.03669 | 0.0 | 2.56 Comm | 0.042963 | 0.042963 | 0.042963 | 0.0 | 2.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.07 Other | | 0.1395 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 744817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744817 -329.99408 -329.99408 488.93817 38.777136 34.673842 1393.3635 -329.99408 0 744900 -330.00578 -330.00578 12.562152 4.0081103 26.014571 7.6637747 -330.00578 0 745000 -330.00592 -330.00592 -6.4604872 -6.7677893 -6.986523 -5.6271493 -330.00592 0 745100 -330.00592 -330.00592 -0.16987549 -0.57938355 0.39529853 -0.32554143 -330.00592 0 745200 -330.00593 -330.00593 -0.10982209 0.27732281 -0.29672275 -0.31006631 -330.00593 0 745300 -330.00593 -330.00593 -0.0012964079 -0.0098660154 0.0013714797 0.0046053121 -330.00593 0 745400 -330.00593 -330.00593 2.9863182e-05 0.00013081844 3.8221931e-05 -7.945083e-05 -330.00593 0 745500 -330.00593 -330.00593 -7.555585e-06 1.6422071e-06 -3.0589034e-05 6.2800722e-06 -330.00593 0 745600 -330.00593 -330.00593 3.8842234e-09 8.143802e-09 7.4641339e-08 -7.1132471e-08 -330.00593 0 745662 -330.00593 -330.00593 4.6061597e-10 1.6752931e-10 7.9640509e-10 4.1791352e-10 -330.00593 0 Loop time of 1.1249 on 1 procs for 845 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99407935 -330.005925065 -330.005925065 Force two-norm initial, final = 1.79238 3.27062e-12 Force max component initial, final = 1.72766 9.87827e-13 Final line search alpha, max atom move = 1 9.87827e-13 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90971 | 0.90971 | 0.90971 | 0.0 | 80.87 Neigh | 0.060585 | 0.060585 | 0.060585 | 0.0 | 5.39 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 1.94 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.08 Other | | 0.1318 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 745662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745662 -329.91084 -329.91084 454.9898 8.0261339 46.956298 1309.987 -329.91084 0 745700 -329.92061 -329.92061 -13.166449 -12.259183 -3.5428669 -23.697297 -329.92061 0 745800 -329.92102 -329.92102 -0.5149428 0.16485419 -3.9844054 2.2747228 -329.92102 0 745900 -329.92102 -329.92102 -0.36644214 -0.36412973 0.062243999 -0.79744068 -329.92102 0 746000 -329.92102 -329.92102 -0.76377716 -0.16072341 -1.902858 -0.22775005 -329.92102 0 746100 -329.92102 -329.92102 -0.03542435 -0.038990012 -0.034338861 -0.032944176 -329.92102 0 746200 -329.92102 -329.92102 -1.749151e-05 0.0019765764 -0.0017207878 -0.00030826307 -329.92102 0 746300 -329.92102 -329.92102 -8.6770443e-05 -4.7430951e-05 -0.0001001234 -0.00011275698 -329.92102 0 746400 -329.92102 -329.92102 3.54679e-07 -1.1506811e-05 1.0801134e-05 1.7697138e-06 -329.92102 0 746423 -329.92102 -329.92102 1.6443908e-07 1.546039e-07 1.6850874e-07 1.702046e-07 -329.92102 0 Loop time of 0.65176 on 1 procs for 761 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 = -329.910840604 -329.921022356 -329.921022356 Force two-norm initial, final = 1.68386 3.68423e-10 Force max component initial, final = 1.62489 2.11084e-10 Final line search alpha, max atom move = 1 2.11084e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52983 | 0.52983 | 0.52983 | 0.0 | 81.29 Neigh | 0.039855 | 0.039855 | 0.039855 | 0.0 | 6.11 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 2.95 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.06195 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 746423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746423 -329.90695 -329.90695 70.181237 25.977188 -30.012653 214.57917 -329.90695 0 746500 -329.90722 -329.90722 -1.4788799 -2.127632 -1.4320262 -0.87698155 -329.90722 0 746600 -329.90722 -329.90722 0.22936879 0.1868669 0.27798742 0.22325204 -329.90722 0 746700 -329.90722 -329.90722 -0.034979367 -0.043258134 -0.071522265 0.009842298 -329.90722 0 746800 -329.90722 -329.90722 -0.0002459144 3.2326292e-05 -0.00062848635 -0.00014158315 -329.90722 0 746900 -329.90722 -329.90722 4.8290561e-09 -1.1334311e-07 6.3636929e-08 6.4193352e-08 -329.90722 0 746916 -329.90722 -329.90722 -6.4440266e-08 -7.8417451e-09 -3.0252746e-08 -1.5522631e-07 -329.90722 0 Loop time of 0.366354 on 1 procs for 493 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 = -329.906952766 -329.907221387 -329.907221387 Force two-norm initial, final = 0.278874 2.21545e-10 Force max component initial, final = 0.266258 1.92603e-10 Final line search alpha, max atom move = 1 1.92603e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30416 | 0.30416 | 0.30416 | 0.0 | 83.02 Neigh | 0.01525 | 0.01525 | 0.01525 | 0.0 | 4.16 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 3.14 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.13 Other | | 0.03488 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 746916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746916 -329.82295 -329.82295 407.78097 -14.5708 44.524104 1193.3896 -329.82295 0 747000 -329.83109 -329.83109 23.707022 17.755254 22.685594 30.680218 -329.83109 0 747100 -329.83116 -329.83116 1.6805343 3.5812548 -0.1201196 1.5804677 -329.83116 0 747200 -329.83116 -329.83116 -0.49578913 -0.22218446 -1.7500461 0.48486314 -329.83116 0 747300 -329.83116 -329.83116 0.029663693 0.034200491 0.01426217 0.040528417 -329.83116 0 747400 -329.83116 -329.83116 -0.00071950895 -0.0067729913 0.0057818313 -0.0011673668 -329.83116 0 747437 -329.83116 -329.83116 0.0090991254 0.00021642237 0.021683431 0.005397523 -329.83116 0 Loop time of 0.610601 on 1 procs for 521 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.822953803 -329.831163967 -329.831163967 Force two-norm initial, final = 1.53326 2.87897e-05 Force max component initial, final = 1.48089 2.69151e-05 Final line search alpha, max atom move = 1 2.69151e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45979 | 0.45979 | 0.45979 | 0.0 | 75.30 Neigh | 0.065561 | 0.065561 | 0.065561 | 0.0 | 10.74 Comm | 0.050427 | 0.050427 | 0.050427 | 0.0 | 8.26 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.07 Other | | 0.03428 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 103 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 : 747437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747437 -329.75887 -329.75887 344.08658 -43.396076 39.502638 1036.1532 -329.75887 0 747500 -329.76491 -329.76491 -0.50349241 -4.7199777 4.6479594 -1.4384589 -329.76491 0 747600 -329.76497 -329.76497 5.015688 1.054516 2.2235648 11.768983 -329.76497 0 747700 -329.76497 -329.76497 0.73364564 0.56525879 1.9770139 -0.3413358 -329.76497 0 747800 -329.76497 -329.76497 0.064786121 1.6984569 -0.026761939 -1.4773366 -329.76497 0 747900 -329.76497 -329.76497 0.15628409 0.26306985 0.21487793 -0.009095503 -329.76497 0 748000 -329.76497 -329.76497 -0.00021722565 -0.00099384587 0.00074882977 -0.00040666085 -329.76497 0 748100 -329.76497 -329.76497 -5.6573737e-05 -1.5127346e-05 6.114115e-06 -0.00016070798 -329.76497 0 748200 -329.76497 -329.76497 -3.3896369e-10 -3.2856286e-08 -1.5942922e-09 3.3433687e-08 -329.76497 0 748288 -329.76497 -329.76497 -1.0459489e-09 -1.9298535e-09 1.0855046e-08 -1.206304e-08 -329.76497 0 Loop time of 0.97698 on 1 procs for 851 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.758866748 -329.764971452 -329.764971452 Force two-norm initial, final = 1.33187 2.37587e-11 Force max component initial, final = 1.2862 1.49725e-11 Final line search alpha, max atom move = 1 1.49725e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79157 | 0.79157 | 0.79157 | 0.0 | 81.02 Neigh | 0.038607 | 0.038607 | 0.038607 | 0.0 | 3.95 Comm | 0.034091 | 0.034091 | 0.034091 | 0.0 | 3.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.08 Other | | 0.1117 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 105 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 : 748288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748288 -329.70443 -329.70443 279.59302 -59.886425 31.408898 867.25658 -329.70443 0 748300 -329.70819 -329.70819 -16.292627 -9.7749323 4.9556368 -44.058585 -329.70819 0 748400 -329.70867 -329.70867 -21.037096 -2.9603189 -4.7125688 -55.438399 -329.70867 0 748500 -329.70868 -329.70868 -0.57174798 -0.60650087 0.6624586 -1.7712017 -329.70868 0 748600 -329.70868 -329.70868 -0.12343314 -0.41735418 -0.030114746 0.077169494 -329.70868 0 748700 -329.70868 -329.70868 0.0092259367 0.050099553 0.019957933 -0.042379676 -329.70868 0 748730 -329.70868 -329.70868 -0.0006692164 0.0042273062 -0.0030530193 -0.0031819361 -329.70868 0 Loop time of 0.665424 on 1 procs for 442 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704426347 -329.708675881 -329.708675881 Force two-norm initial, final = 1.11608 8.46403e-06 Force max component initial, final = 1.07686 5.2509e-06 Final line search alpha, max atom move = 1 5.2509e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57099 | 0.57099 | 0.57099 | 0.0 | 85.81 Neigh | 0.024088 | 0.024088 | 0.024088 | 0.0 | 3.62 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 1.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.05892 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 748730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748730 -329.65958 -329.65958 219.12994 -59.468547 21.926068 694.9323 -329.65958 0 748800 -329.66228 -329.66228 -7.1817845 -8.8717454 -5.487095 -7.1865132 -329.66228 0 748900 -329.66231 -329.66231 -0.42539624 -0.9023685 -0.13536287 -0.23845736 -329.66231 0 749000 -329.66231 -329.66231 -0.39968675 -0.037249508 -0.43075519 -0.73105556 -329.66231 0 749100 -329.66231 -329.66231 0.021127561 0.12839416 0.1760218 -0.24103328 -329.66231 0 749200 -329.66231 -329.66231 0.032304659 0.01583662 0.02396911 0.057108246 -329.66231 0 749300 -329.66231 -329.66231 -0.0049656612 -0.0045091913 -0.0062817399 -0.0041060523 -329.66231 0 749400 -329.66231 -329.66231 0.00013971741 0.00031141987 0.00010343639 4.2959685e-06 -329.66231 0 749500 -329.66231 -329.66231 2.4514618e-08 3.6431569e-07 -2.3649892e-07 -5.4272909e-08 -329.66231 0 749600 -329.66231 -329.66231 -1.1295225e-09 3.3017426e-09 -1.3101469e-08 6.4111587e-09 -329.66231 0 749605 -329.66231 -329.66231 4.3101006e-10 6.5687798e-09 4.2048635e-09 -9.4806131e-09 -329.66231 0 Loop time of 0.708491 on 1 procs for 875 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659578422 -329.662309486 -329.662309486 Force two-norm initial, final = 0.895225 1.54342e-11 Force max component initial, final = 0.863088 1.17738e-11 Final line search alpha, max atom move = 1 1.17738e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57565 | 0.57565 | 0.57565 | 0.0 | 81.25 Neigh | 0.047547 | 0.047547 | 0.047547 | 0.0 | 6.71 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.99 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.11 Other | | 0.06316 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 749605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749605 -329.62458 -329.62458 165.89292 -39.676434 12.544364 524.81083 -329.62458 0 749700 -329.62615 -329.62615 1.0182998 4.6820882 6.5427213 -8.16991 -329.62615 0 749800 -329.62615 -329.62615 0.13130863 0.18684872 0.24998223 -0.042905053 -329.62615 0 749900 -329.62615 -329.62615 0.28237244 -0.05095951 0.031595515 0.86648132 -329.62615 0 750000 -329.62615 -329.62615 0.10308557 0.095794685 0.071797543 0.14166448 -329.62615 0 750050 -329.62615 -329.62615 0.014991995 0.014626835 0.014434703 0.015914446 -329.62615 0 Loop time of 0.370202 on 1 procs for 445 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.624582333 -329.626153785 -329.626153785 Force two-norm initial, final = 0.675527 3.60689e-05 Force max component initial, final = 0.651925 1.97681e-05 Final line search alpha, max atom move = 1 1.97681e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 81.54 Neigh | 0.023428 | 0.023428 | 0.023428 | 0.0 | 6.33 Comm | 0.011499 | 0.011499 | 0.011499 | 0.0 | 3.11 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.12 Other | | 0.03287 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 750050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750050 -329.60009 -329.60009 118.40467 -7.9450401 4.937811 358.22125 -329.60009 0 750100 -329.60083 -329.60083 -6.2795833 -4.7956705 -6.8454797 -7.1975999 -329.60083 0 750200 -329.60084 -329.60084 0.22125385 -0.54704021 0.26475077 0.94605099 -329.60084 0 750300 -329.60084 -329.60084 1.2755036 0.77781656 1.8387816 1.2099126 -329.60084 0 750400 -329.60084 -329.60084 0.32094817 0.44856591 0.38232023 0.13195836 -329.60084 0 750500 -329.60084 -329.60084 -0.028736152 -0.037128051 -0.019512709 -0.029567697 -329.60084 0 750581 -329.60084 -329.60084 0.060062736 0.026509244 0.090912866 0.062766097 -329.60084 0 Loop time of 0.621473 on 1 procs for 531 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600092171 -329.600839727 -329.600839727 Force two-norm initial, final = 0.460086 0.000142567 Force max component initial, final = 0.445051 0.000112962 Final line search alpha, max atom move = 1 0.000112962 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55766 | 0.55766 | 0.55766 | 0.0 | 89.73 Neigh | 0.017312 | 0.017312 | 0.017312 | 0.0 | 2.79 Comm | 0.011784 | 0.011784 | 0.011784 | 0.0 | 1.90 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.08 Other | | 0.03415 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 50 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 : 750581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750581 -329.58696 -329.58696 67.779026 12.111239 0.63138469 190.59446 -329.58696 0 750600 -329.58716 -329.58716 -3.2349844 -4.4588598 -6.5946629 1.3485694 -329.58716 0 750700 -329.58718 -329.58718 3.1979851 2.024837 5.8212846 1.7478337 -329.58718 0 750800 -329.58718 -329.58718 0.097667513 -0.142129 0.13221219 0.30291935 -329.58718 0 750900 -329.58718 -329.58718 -3.9868605e-05 0.00082484458 5.4479659e-05 -0.00099893005 -329.58718 0 751000 -329.58718 -329.58718 -1.244318e-05 -1.7199203e-05 -4.6868938e-05 2.67386e-05 -329.58718 0 751100 -329.58718 -329.58718 -1.2523033e-08 -7.6084119e-09 -1.7153145e-10 -2.9789156e-08 -329.58718 0 751103 -329.58718 -329.58718 -2.6876123e-09 -4.5402786e-09 -3.0844363e-09 -4.3812207e-10 -329.58718 0 Loop time of 0.497942 on 1 procs for 522 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.586955204 -329.587180366 -329.587180366 Force two-norm initial, final = 0.245596 7.90303e-12 Force max component initial, final = 0.236818 5.64172e-12 Final line search alpha, max atom move = 1 5.64172e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37348 | 0.37348 | 0.37348 | 0.0 | 75.00 Neigh | 0.045977 | 0.045977 | 0.045977 | 0.0 | 9.23 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 2.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.10 Other | | 0.06579 | | | 13.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 751103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751103 -329.58571 -329.58571 6.8788514 3.0923577 -1.0910632 18.63526 -329.58571 0 751200 -329.58573 -329.58573 1.3901594 0.14541334 2.1277082 1.8973566 -329.58573 0 751300 -329.58573 -329.58573 0.77609999 1.4997171 0.095947261 0.73263557 -329.58573 0 751400 -329.58573 -329.58573 0.27638772 0.030006651 0.45115673 0.34799978 -329.58573 0 751500 -329.58573 -329.58573 -0.0035968104 0.096247313 -0.025064349 -0.081973396 -329.58573 0 751600 -329.58573 -329.58573 0.024170002 0.041442637 0.0078731185 0.023194251 -329.58573 0 751700 -329.58573 -329.58573 -2.5607632e-06 1.6920216e-05 -4.748501e-05 2.2882504e-05 -329.58573 0 751800 -329.58573 -329.58573 1.7381563e-06 4.1983184e-06 5.5129396e-06 -4.4967891e-06 -329.58573 0 751900 -329.58573 -329.58573 -1.4949903e-08 -1.1716769e-08 2.9257685e-09 -3.6058708e-08 -329.58573 0 751941 -329.58573 -329.58573 2.9952508e-09 9.8941247e-09 -2.6183122e-10 -6.4654109e-10 -329.58573 0 Loop time of 0.994741 on 1 procs for 838 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585710571 -329.585726293 -329.585726293 Force two-norm initial, final = 0.0288416 1.27231e-11 Force max component initial, final = 0.0231562 1.22945e-11 Final line search alpha, max atom move = 1 1.22945e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86612 | 0.86612 | 0.86612 | 0.0 | 87.07 Neigh | 0.007242 | 0.007242 | 0.007242 | 0.0 | 0.73 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 3.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.0871 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 18 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 : 751941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751941 -329.5964 -329.5964 -54.299909 -11.332012 -2.3314721 -149.23624 -329.5964 0 752000 -329.59654 -329.59654 5.0472484 -1.1706861 11.405484 4.9069472 -329.59654 0 752100 -329.59655 -329.59655 -0.05026245 0.096282344 -0.60668928 0.35961958 -329.59655 0 752200 -329.59655 -329.59655 -0.0090989095 0.015841256 -0.14055859 0.097420608 -329.59655 0 752300 -329.59655 -329.59655 0.0056857888 -0.011465991 -0.0058811326 0.03440449 -329.59655 0 752400 -329.59655 -329.59655 0.016163796 -0.0074501292 0.04559112 0.010350398 -329.59655 0 752500 -329.59655 -329.59655 -0.0018935613 -0.0019474194 -0.0017921245 -0.0019411401 -329.59655 0 752600 -329.59655 -329.59655 2.0825069e-06 8.221284e-06 -8.5792557e-06 6.6054925e-06 -329.59655 0 752700 -329.59655 -329.59655 5.093616e-08 2.1331203e-08 1.0050898e-07 3.0968301e-08 -329.59655 0 752785 -329.59655 -329.59655 -1.236295e-09 -2.7466655e-09 -5.4187288e-09 4.4565094e-09 -329.59655 0 Loop time of 0.99263 on 1 procs for 844 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.596399875 -329.596546006 -329.596546006 Force two-norm initial, final = 0.192582 1.46223e-11 Force max component initial, final = 0.185443 6.73298e-12 Final line search alpha, max atom move = 1 6.73298e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78211 | 0.78211 | 0.78211 | 0.0 | 78.79 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 4.07 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 3.27 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.1367 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 752785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752785 -329.61864 -329.61864 -103.08344 0.34013289 -5.7136358 -303.87681 -329.61864 0 752800 -329.61916 -329.61916 -8.1052237 -1.8900305 -15.81381 -6.6118303 -329.61916 0 752900 -329.61922 -329.61922 1.8155237 -0.44232498 1.8628147 4.0260815 -329.61922 0 753000 -329.61922 -329.61922 0.94091796 1.1525064 2.0939499 -0.42370244 -329.61922 0 753100 -329.61922 -329.61922 0.056184983 0.051687502 0.01071777 0.10614968 -329.61922 0 753200 -329.61922 -329.61922 0.008863759 -0.012178593 -0.00052087579 0.039290746 -329.61922 0 753232 -329.61922 -329.61922 3.5028019e-06 -3.1522485e-06 -8.7345679e-06 2.2395222e-05 -329.61922 0 Loop time of 0.489309 on 1 procs for 447 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.61863954 -329.619218574 -329.619218574 Force two-norm initial, final = 0.390338 2.30415e-07 Force max component initial, final = 0.377581 4.91019e-08 Final line search alpha, max atom move = 1 4.91019e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38233 | 0.38233 | 0.38233 | 0.0 | 78.14 Neigh | 0.020344 | 0.020344 | 0.020344 | 0.0 | 4.16 Comm | 0.04575 | 0.04575 | 0.04575 | 0.0 | 9.35 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.04039 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 753232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753232 -329.65172 -329.65172 -143.78746 29.669677 -12.194941 -448.83712 -329.65172 0 753300 -329.65298 -329.65298 4.1427187 5.4045756 3.1146721 3.9089085 -329.65298 0 753400 -329.65299 -329.65299 0.0021365331 -0.27638482 0.024071888 0.25872253 -329.65299 0 753500 -329.653 -329.653 0.40583033 0.27196784 0.34980913 0.59571401 -329.653 0 753600 -329.653 -329.653 0.36483059 0.33488492 0.41174305 0.3478638 -329.653 0 753700 -329.653 -329.653 -0.0019879878 0.012163502 -0.035000858 0.016873393 -329.653 0 753800 -329.653 -329.653 -0.0042333649 -0.0065902247 -0.0031299066 -0.0029799634 -329.653 0 753900 -329.653 -329.653 -2.4022154e-05 -2.0389692e-05 3.6302085e-06 -5.5306978e-05 -329.653 0 754000 -329.653 -329.653 -2.5236226e-06 -1.9074248e-06 -2.4079543e-06 -3.2554885e-06 -329.653 0 754018 -329.653 -329.653 -6.0629376e-08 5.5422677e-08 -2.1485691e-07 -2.2453892e-08 -329.653 0 Loop time of 0.851769 on 1 procs for 786 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.651717486 -329.652995973 -329.652995973 Force two-norm initial, final = 0.577626 2.99143e-10 Force max component initial, final = 0.557646 2.66911e-10 Final line search alpha, max atom move = 1 2.66911e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72887 | 0.72887 | 0.72887 | 0.0 | 85.57 Neigh | 0.031312 | 0.031312 | 0.031312 | 0.0 | 3.68 Comm | 0.030599 | 0.030599 | 0.030599 | 0.0 | 3.59 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.06009 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 754018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754018 -329.69502 -329.69502 -187.61851 50.692166 -20.607721 -592.93997 -329.69502 0 754100 -329.69727 -329.69727 8.8838944 4.821372 11.714178 10.116133 -329.69727 0 754200 -329.6973 -329.6973 -1.6231381 -2.9444126 -1.6292825 -0.29571914 -329.6973 0 754300 -329.6973 -329.6973 -0.71792594 -0.71269594 -2.1714144 0.73033247 -329.6973 0 754400 -329.6973 -329.6973 -0.078188732 0.00013779959 0.077533251 -0.31223725 -329.6973 0 754500 -329.6973 -329.6973 -0.032246592 -0.041596288 -0.024008463 -0.031135025 -329.6973 0 754600 -329.6973 -329.6973 -0.042227444 -0.04980411 -0.084201966 0.0073237444 -329.6973 0 754700 -329.6973 -329.6973 -0.0025779168 -0.00026959716 -0.0017896896 -0.0056744638 -329.6973 0 754800 -329.6973 -329.6973 0.0001177529 0.00012169073 0.00011251908 0.00011904889 -329.6973 0 754900 -329.6973 -329.6973 -1.1510623e-08 -1.302996e-08 -9.4733248e-09 -1.2028584e-08 -329.6973 0 754954 -329.6973 -329.6973 7.8110704e-09 7.1401502e-09 2.1588562e-09 1.4134205e-08 -329.6973 0 Loop time of 1.43128 on 1 procs for 936 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695024175 -329.697296553 -329.697296553 Force two-norm initial, final = 0.764013 2.34042e-11 Force max component initial, final = 0.736583 1.75595e-11 Final line search alpha, max atom move = 1 1.75595e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1561 | 1.1561 | 1.1561 | 0.0 | 80.77 Neigh | 0.093535 | 0.093535 | 0.093535 | 0.0 | 6.54 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 3.69 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.07 Other | | 0.1276 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 754954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754954 -329.74843 -329.74843 -238.87643 52.051471 -29.153024 -739.52773 -329.74843 0 755000 -329.75191 -329.75191 24.832139 7.6212406 63.503529 3.3716466 -329.75191 0 755100 -329.75202 -329.75202 1.7466477 2.4226612 1.5978242 1.2194576 -329.75202 0 755200 -329.75203 -329.75203 0.95758252 1.4938417 -0.021790661 1.4006965 -329.75203 0 755300 -329.75203 -329.75203 0.47510385 -0.0027466064 0.42451965 1.0035385 -329.75203 0 755400 -329.75203 -329.75203 -0.014833182 -0.17293169 -0.15916354 0.28759569 -329.75203 0 755434 -329.75203 -329.75203 0.033043761 0.022200228 0.040778792 0.036152264 -329.75203 0 Loop time of 0.836032 on 1 procs for 480 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748425935 -329.752029866 -329.752029866 Force two-norm initial, final = 0.951564 8.10115e-05 Force max component initial, final = 0.918517 5.06385e-05 Final line search alpha, max atom move = 1 5.06385e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69208 | 0.69208 | 0.69208 | 0.0 | 82.78 Neigh | 0.058806 | 0.058806 | 0.058806 | 0.0 | 7.03 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 3.57 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.05467 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 755434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755434 -329.8123 -329.8123 -294.74516 36.511167 -36.220679 -884.52598 -329.8123 0 755500 -329.8175 -329.8175 -2.8071607 -4.07174 -4.3763396 0.026597428 -329.8175 0 755600 -329.81756 -329.81756 0.045548024 -1.1773806 1.7731046 -0.45907993 -329.81756 0 755700 -329.81756 -329.81756 -0.17845762 -0.3851405 -0.8550941 0.70486173 -329.81756 0 755800 -329.81756 -329.81756 0.50277916 1.080247 0.2650349 0.16305559 -329.81756 0 755900 -329.81756 -329.81756 -4.9940585e-05 0.00071581006 -0.0028012401 0.0019356083 -329.81756 0 756000 -329.81756 -329.81756 9.6221361e-06 -9.808484e-05 7.2294663e-05 5.4656585e-05 -329.81756 0 756100 -329.81756 -329.81756 -2.5910389e-08 -1.0932981e-06 5.8345271e-07 4.3211421e-07 -329.81756 0 756200 -329.81756 -329.81756 -1.1788771e-08 -2.1420064e-08 -6.2563414e-10 -1.3320615e-08 -329.81756 0 756300 -329.81756 -329.81756 -2.2139183e-09 -1.1353858e-09 1.6804191e-09 -7.1867882e-09 -329.81756 0 756338 -329.81756 -329.81756 -3.9056518e-09 -2.8690265e-09 -7.3837522e-09 -1.4641766e-09 -329.81756 0 Loop time of 1.03848 on 1 procs for 904 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.812297086 -329.817564239 -329.817564239 Force two-norm initial, final = 1.13604 1.00937e-11 Force max component initial, final = 1.09836 9.16639e-12 Final line search alpha, max atom move = 1 9.16639e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89495 | 0.89495 | 0.89495 | 0.0 | 86.18 Neigh | 0.033947 | 0.033947 | 0.033947 | 0.0 | 3.27 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 2.27 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08489 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756338 -329.88721 -329.88721 -348.64816 10.66193 -40.673642 -1015.9328 -329.88721 0 756400 -329.89419 -329.89419 -39.976969 22.03752 -45.891884 -96.076542 -329.89419 0 756500 -329.89435 -329.89435 -0.42006164 -0.68921753 0.39411156 -0.96507897 -329.89435 0 756600 -329.89435 -329.89435 0.23313971 0.3231272 0.42387714 -0.047585203 -329.89435 0 756700 -329.89435 -329.89435 -0.010709344 0.0033800854 -0.068027104 0.032518987 -329.89435 0 756800 -329.89435 -329.89435 0.19546285 0.17007104 0.28489164 0.13142589 -329.89435 0 756900 -329.89435 -329.89435 -0.0040619146 -0.0047425519 -0.00089223727 -0.0065509547 -329.89435 0 757000 -329.89435 -329.89435 -3.9308452e-05 -0.00020518962 -5.403773e-05 0.00014130199 -329.89435 0 757100 -329.89435 -329.89435 -1.3990047e-07 5.9870643e-07 5.9986367e-07 -1.6182715e-06 -329.89435 0 757125 -329.89435 -329.89435 2.6530187e-06 2.9739356e-06 2.55894e-06 2.4261804e-06 -329.89435 0 Loop time of 0.691816 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 = -329.887213476 -329.894354584 -329.894354584 Force two-norm initial, final = 1.30384 5.73598e-09 Force max component initial, final = 1.26117 3.69e-09 Final line search alpha, max atom move = 1 3.69e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56028 | 0.56028 | 0.56028 | 0.0 | 80.99 Neigh | 0.041515 | 0.041515 | 0.041515 | 0.0 | 6.00 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.13 Other | | 0.0664 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 757125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757125 -329.97319 -329.97319 -390.26337 -15.785698 -39.937341 -1115.0671 -329.97319 0 757200 -329.98207 -329.98207 4.0978574 16.022239 4.2655347 -7.9942011 -329.98207 0 757300 -329.98212 -329.98212 -0.14853203 -2.2327785 0.93953719 0.84764518 -329.98212 0 757400 -329.98213 -329.98213 -0.32250907 -0.56878905 -0.20903969 -0.18969848 -329.98213 0 757500 -329.98213 -329.98213 0.9844574 -0.26323112 1.3551593 1.861444 -329.98213 0 757600 -329.98213 -329.98213 -0.0035128085 0.029317484 -0.0043293713 -0.035526538 -329.98213 0 757700 -329.98213 -329.98213 0.031557972 0.031459873 0.02962745 0.033586594 -329.98213 0 757800 -329.98213 -329.98213 -0.0075625895 -0.0067261857 -0.012756592 -0.0032049903 -329.98213 0 757900 -329.98213 -329.98213 -0.0020050642 -0.0013273837 -0.0034699307 -0.0012178781 -329.98213 0 758000 -329.98213 -329.98213 -2.7274082e-07 -3.339186e-06 3.4612817e-06 -9.4031819e-07 -329.98213 0 758015 -329.98213 -329.98213 1.6737785e-07 2.4441345e-07 8.2197446e-08 1.7552265e-07 -329.98213 0 Loop time of 0.81684 on 1 procs for 890 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 = -329.973190353 -329.982125946 -329.982125946 Force two-norm initial, final = 1.43203 4.54421e-10 Force max component initial, final = 1.38377 3.03147e-10 Final line search alpha, max atom move = 1 3.03147e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66443 | 0.66443 | 0.66443 | 0.0 | 81.34 Neigh | 0.045001 | 0.045001 | 0.045001 | 0.0 | 5.51 Comm | 0.022225 | 0.022225 | 0.022225 | 0.0 | 2.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.11 Other | | 0.08414 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 83 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 : 758015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758015 -330.06855 -330.06855 -412.10604 -37.103544 -30.81788 -1168.3967 -330.06855 0 758100 -330.0788 -330.0788 -5.0766679 3.4374653 -10.113957 -8.5535121 -330.0788 0 758200 -330.07887 -330.07887 -1.3879142 0.92521695 -5.9420189 0.85305945 -330.07887 0 758300 -330.07888 -330.07888 -0.36381222 -0.97045131 -0.17545491 0.054469561 -330.07888 0 758400 -330.07888 -330.07888 0.19065157 -0.18378258 0.32713787 0.42859941 -330.07888 0 758500 -330.07888 -330.07888 0.196795 0.44356686 0.63987622 -0.49305806 -330.07888 0 758600 -330.07888 -330.07888 0.026695418 -0.0072238228 0.13216035 -0.044850267 -330.07888 0 758700 -330.07888 -330.07888 0.019126724 0.10227913 0.0075930978 -0.05249206 -330.07888 0 758800 -330.07888 -330.07888 0.0013397747 -0.0063667504 0.0056601929 0.0047258817 -330.07888 0 758806 -330.07888 -330.07888 -9.9016725e-05 -0.0046872102 0.0033538811 0.001036279 -330.07888 0 Loop time of 0.848266 on 1 procs for 791 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 = -330.068552652 -330.078877285 -330.078877285 Force two-norm initial, final = 1.50286 7.57955e-06 Force max component initial, final = 1.44942 5.81127e-06 Final line search alpha, max atom move = 1 5.81127e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70379 | 0.70379 | 0.70379 | 0.0 | 82.97 Neigh | 0.039887 | 0.039887 | 0.039887 | 0.0 | 4.70 Comm | 0.022035 | 0.022035 | 0.022035 | 0.0 | 2.60 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.10 Other | | 0.08158 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 758806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758806 -330.16943 -330.16943 -415.72865 -60.22015 -12.590298 -1174.3755 -330.16943 0 758900 -330.18044 -330.18044 10.492469 6.4659157 7.0818543 17.929637 -330.18044 0 759000 -330.18052 -330.18052 -2.5125382 -0.29324579 -1.1132979 -6.1310709 -330.18052 0 759100 -330.18052 -330.18052 0.77814972 0.4367568 0.93744059 0.96025178 -330.18052 0 759200 -330.18053 -330.18053 -0.047265519 -0.49517416 0.51880188 -0.16542428 -330.18053 0 759300 -330.18053 -330.18053 -2.6746804e-05 -0.0010685949 0.00034903954 0.00063931491 -330.18053 0 759400 -330.18053 -330.18053 -4.6145972e-06 1.7020864e-05 -1.3232584e-05 -1.7632071e-05 -330.18053 0 759425 -330.18053 -330.18053 6.1416319e-05 0.00019264643 8.7129821e-06 -1.7110454e-05 -330.18053 0 Loop time of 0.715972 on 1 procs for 619 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.169426231 -330.180525588 -330.180525588 Force two-norm initial, final = 1.51389 2.40696e-07 Force max component initial, final = 1.4563 2.38756e-07 Final line search alpha, max atom move = 1 2.38756e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56828 | 0.56828 | 0.56828 | 0.0 | 79.37 Neigh | 0.059189 | 0.059189 | 0.059189 | 0.0 | 8.27 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.73 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.09 Other | | 0.06816 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 146 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 : 759425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759425 -330.27005 -330.27005 -401.1009 -90.331088 15.824993 -1128.7966 -330.27005 0 759500 -330.28083 -330.28083 -0.91187087 8.3427278 -19.197406 8.1190651 -330.28083 0 759600 -330.28107 -330.28107 3.6361461 3.4369279 4.7771236 2.6943868 -330.28107 0 759700 -330.28107 -330.28107 -0.62768451 -0.8573291 -0.15518412 -0.87054032 -330.28107 0 759800 -330.28107 -330.28107 0.041369183 0.12149165 0.034145735 -0.031529834 -330.28107 0 759900 -330.28107 -330.28107 0.0052898239 0.07615696 -0.04450672 -0.015780769 -330.28107 0 759958 -330.28107 -330.28107 -0.035914877 -0.056428091 -0.015007063 -0.036309478 -330.28107 0 Loop time of 0.531306 on 1 procs for 533 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 = -330.270053691 -330.281072697 -330.281072697 Force two-norm initial, final = 1.46011 9.61178e-05 Force max component initial, final = 1.39928 6.99113e-05 Final line search alpha, max atom move = 1 6.99113e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42343 | 0.42343 | 0.42343 | 0.0 | 79.70 Neigh | 0.04863 | 0.04863 | 0.04863 | 0.0 | 9.15 Comm | 0.015945 | 0.015945 | 0.015945 | 0.0 | 3.00 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.10 Other | | 0.04264 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759958 -330.36305 -330.36305 -363.11283 -126.35695 53.519925 -1016.5015 -330.36305 0 760000 -330.37245 -330.37245 -12.635737 -1.9231676 -2.4778742 -33.506168 -330.37245 0 760100 -330.37281 -330.37281 2.5252665 4.788918 2.850195 -0.063313514 -330.37281 0 760200 -330.37281 -330.37281 -0.39123251 0.11688708 -0.87713562 -0.413449 -330.37281 0 760300 -330.37281 -330.37281 0.18710484 -0.19725492 0.061536274 0.69703317 -330.37281 0 760400 -330.37281 -330.37281 0.00057459651 0.013805938 -0.061548791 0.049466642 -330.37281 0 760500 -330.37281 -330.37281 0.0077575005 0.0063852548 0.0087801933 0.0081070535 -330.37281 0 760600 -330.37281 -330.37281 -0.0028496373 -0.006531641 0.0046940491 -0.0067113201 -330.37281 0 760700 -330.37281 -330.37281 -7.219874e-06 -1.0379421e-05 -1.1262772e-05 -1.7429131e-08 -330.37281 0 760800 -330.37281 -330.37281 5.501365e-09 -6.3997239e-09 1.7498691e-07 -1.5208309e-07 -330.37281 0 760900 -330.37281 -330.37281 3.4946734e-10 -2.561138e-09 6.0353617e-10 3.0060039e-09 -330.37281 0 760928 -330.37281 -330.37281 4.5270483e-09 9.7039574e-09 -2.5328131e-09 6.4100006e-09 -330.37281 0 Loop time of 0.999613 on 1 procs for 970 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 = -330.363050222 -330.372810932 -330.372810932 Force two-norm initial, final = 1.3238 2.11953e-11 Force max component initial, final = 1.25966 1.20196e-11 Final line search alpha, max atom move = 1 1.20196e-11 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81184 | 0.81184 | 0.81184 | 0.0 | 81.22 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 3.55 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 3.87 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.1123 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 760928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760928 -330.44006 -330.44006 -292.5714 -160.46866 95.47547 -812.72099 -330.44006 0 761000 -330.44703 -330.44703 -28.704087 -1.4618673 -69.60684 -15.043553 -330.44703 0 761100 -330.44713 -330.44713 -3.0898186 -0.088209117 -0.38627574 -8.794971 -330.44713 0 761200 -330.44713 -330.44713 -0.91685381 0.078206387 -0.08137911 -2.7473887 -330.44713 0 761300 -330.44713 -330.44713 -0.011503795 -0.0058807732 -0.058686855 0.030056242 -330.44713 0 761400 -330.44713 -330.44713 -0.0028401328 0.0092714197 -0.0010442373 -0.016747581 -330.44713 0 761500 -330.44713 -330.44713 -0.0060983827 0.0011592354 -0.023734869 0.0042804854 -330.44713 0 761600 -330.44713 -330.44713 -0.012120094 -0.01133794 -0.018344821 -0.0066775192 -330.44713 0 761700 -330.44713 -330.44713 6.4601179e-07 -8.4730732e-06 -8.5624963e-06 1.8973605e-05 -330.44713 0 761743 -330.44713 -330.44713 1.7733169e-07 2.1126518e-07 1.5705253e-07 1.6367736e-07 -330.44713 0 Loop time of 1.05459 on 1 procs for 815 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.440055588 -330.447131876 -330.447131876 Force two-norm initial, final = 1.07651 4.20018e-10 Force max component initial, final = 1.00683 2.61638e-10 Final line search alpha, max atom move = 1 2.61638e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79883 | 0.79883 | 0.79883 | 0.0 | 75.75 Neigh | 0.13921 | 0.13921 | 0.13921 | 0.0 | 13.20 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 2.40 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.09009 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761743 -330.49354 -330.49354 -177.59563 -171.27983 137.3927 -498.89974 -330.49354 0 761800 -330.49666 -330.49666 3.1080997 3.4548706 -3.1333598 9.0027883 -330.49666 0 761900 -330.49677 -330.49677 -0.73010856 -0.91383791 0.10173793 -1.3782257 -330.49677 0 762000 -330.49677 -330.49677 -0.32026446 -0.79661194 -1.1071856 0.94300412 -330.49677 0 762100 -330.49677 -330.49677 -0.17276237 0.10123409 -0.68710534 0.067584134 -330.49677 0 762200 -330.49677 -330.49677 -0.086183821 0.031416986 -0.045472905 -0.24449554 -330.49677 0 762300 -330.49677 -330.49677 0.0048323089 0.0050753582 0.0093646738 5.6894867e-05 -330.49677 0 762400 -330.49677 -330.49677 -0.00023788704 0.00080636936 -0.00012421049 -0.00139582 -330.49677 0 762500 -330.49677 -330.49677 -2.6665358e-06 -2.5726915e-06 -2.5728379e-06 -2.854078e-06 -330.49677 0 762590 -330.49677 -330.49677 -2.4636308e-09 -2.7806053e-09 -1.0645377e-09 -3.5457496e-09 -330.49677 0 Loop time of 0.778551 on 1 procs for 847 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493543657 -330.49677332 -330.49677332 Force two-norm initial, final = 0.702207 1.1977e-11 Force max component initial, final = 0.6179 4.39239e-12 Final line search alpha, max atom move = 1 4.39239e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64847 | 0.64847 | 0.64847 | 0.0 | 83.29 Neigh | 0.025177 | 0.025177 | 0.025177 | 0.0 | 3.23 Comm | 0.024366 | 0.024366 | 0.024366 | 0.0 | 3.13 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.12 Other | | 0.07941 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 762590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762590 -330.51964 -330.51964 -57.624486 -168.897 173.64648 -177.62293 -330.51964 0 762600 -330.52004 -330.52004 29.4963 97.928037 6.8538276 -16.292966 -330.52004 0 762700 -330.52017 -330.52017 10.900029 3.2466351 4.0378115 25.415639 -330.52017 0 762800 -330.52017 -330.52017 1.0409875 1.79898 0.88571167 0.43827084 -330.52017 0 762900 -330.52017 -330.52017 0.60250487 0.063441804 1.3805215 0.36355134 -330.52017 0 763000 -330.52017 -330.52017 -0.35549058 -0.37235086 -0.3145594 -0.37956148 -330.52017 0 763100 -330.52017 -330.52017 0.10663223 0.06372724 0.15594065 0.10022881 -330.52017 0 763200 -330.52017 -330.52017 0.070556193 0.099310528 0.043563308 0.068794744 -330.52017 0 763300 -330.52017 -330.52017 0.00038855425 0.0050702857 -0.0046490052 0.00074438216 -330.52017 0 763400 -330.52017 -330.52017 -3.566019e-07 6.6476282e-07 9.1887109e-06 -1.0923279e-05 -330.52017 0 763432 -330.52017 -330.52017 -3.7394503e-07 -8.2674395e-08 -1.1409848e-07 -9.2506222e-07 -330.52017 0 Loop time of 0.869354 on 1 procs for 842 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 = -330.519638559 -330.520170852 -330.520170852 Force two-norm initial, final = 0.379531 3.68519e-09 Force max component initial, final = 0.219952 1.14561e-09 Final line search alpha, max atom move = 1 1.14561e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72875 | 0.72875 | 0.72875 | 0.0 | 83.83 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 3.06 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 2.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.08919 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 763432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763432 -330.52021 -330.52021 23.580084 -188.72805 207.79558 51.672723 -330.52021 0 763500 -330.52035 -330.52035 0.27407571 -4.5023602 7.6975502 -2.372963 -330.52035 0 763600 -330.52035 -330.52035 -0.013431096 0.19856886 -0.22845462 -0.010407529 -330.52035 0 763700 -330.52035 -330.52035 1.836496e-05 -0.0049873491 0.0068084589 -0.0017660149 -330.52035 0 763800 -330.52035 -330.52035 2.3223077e-05 1.9293924e-05 1.8550696e-05 3.182461e-05 -330.52035 0 763870 -330.52035 -330.52035 4.5812462e-09 -1.2403656e-08 1.9336236e-08 6.8111584e-09 -330.52035 0 Loop time of 0.398677 on 1 procs for 438 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 = -330.520214582 -330.520352774 -330.520352774 Force two-norm initial, final = 0.354842 4.45469e-11 Force max component initial, final = 0.2573 2.39369e-11 Final line search alpha, max atom move = 1 2.39369e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33638 | 0.33638 | 0.33638 | 0.0 | 84.37 Neigh | 0.008199 | 0.008199 | 0.008199 | 0.0 | 2.06 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.14 Other | | 0.04127 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 763870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763870 -330.50025 -330.50025 109.11529 -201.38849 244.63568 284.09867 -330.50025 0 763900 -330.50107 -330.50107 -11.837953 -15.081651 -10.88633 -9.5458783 -330.50107 0 764000 -330.50111 -330.50111 0.2825701 1.3604873 -2.9431081 2.4303312 -330.50111 0 764100 -330.50111 -330.50111 0.48156127 0.40951998 0.66272721 0.37243662 -330.50111 0 764200 -330.50111 -330.50111 0.01215973 -0.056744436 -0.0026922449 0.095915872 -330.50111 0 764300 -330.50111 -330.50111 0.48730973 0.43932777 0.5989516 0.42364981 -330.50111 0 764400 -330.50111 -330.50111 0.016365038 0.019127857 0.013388276 0.016578981 -330.50111 0 764500 -330.50111 -330.50111 0.0035209804 0.0030403255 0.005152334 0.0023702817 -330.50111 0 764600 -330.50111 -330.50111 -4.1484906e-05 0.00033638342 0.00066868857 -0.0011295267 -330.50111 0 764700 -330.50111 -330.50111 -2.8942272e-08 2.2820135e-07 1.8796625e-07 -5.0299441e-07 -330.50111 0 764774 -330.50111 -330.50111 2.4041009e-09 4.213797e-09 2.2400342e-09 7.5847159e-10 -330.50111 0 Loop time of 0.950948 on 1 procs for 904 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.500249769 -330.501111448 -330.501111448 Force two-norm initial, final = 0.538262 8.35604e-12 Force max component initial, final = 0.351789 5.21995e-12 Final line search alpha, max atom move = 1 5.21995e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82053 | 0.82053 | 0.82053 | 0.0 | 86.29 Neigh | 0.0139 | 0.0139 | 0.0139 | 0.0 | 1.46 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 2.58 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.11 Other | | 0.09076 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 764774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764774 -330.46657 -330.46657 155.74169 -205.95016 251.75486 421.42039 -330.46657 0 764800 -330.46813 -330.46813 -13.44276 -62.781627 0.23343337 22.219914 -330.46813 0 764900 -330.46821 -330.46821 0.25156058 0.53183199 0.72127411 -0.49842434 -330.46821 0 765000 -330.46821 -330.46821 0.77646138 0.48917207 1.2161993 0.62401274 -330.46821 0 765100 -330.46821 -330.46821 -0.006104572 0.16459167 -0.034939529 -0.14796586 -330.46821 0 765200 -330.46821 -330.46821 -0.050667055 -0.045078323 -0.015266578 -0.091656265 -330.46821 0 765209 -330.46821 -330.46821 0.0020580546 0.01190132 -0.0067611192 0.0010339628 -330.46821 0 Loop time of 0.52651 on 1 procs for 435 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466569223 -330.468211876 -330.468211876 Force two-norm initial, final = 0.678446 2.54864e-05 Force max component initial, final = 0.52187 1.47447e-05 Final line search alpha, max atom move = 1 1.47447e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4274 | 0.4274 | 0.4274 | 0.0 | 81.18 Neigh | 0.024889 | 0.024889 | 0.024889 | 0.0 | 4.73 Comm | 0.033881 | 0.033881 | 0.033881 | 0.0 | 6.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.03978 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 765209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765209 -330.4262 -330.4262 167.18827 -196.32475 233.16936 464.7202 -330.4262 0 765300 -330.42808 -330.42808 16.405334 28.613632 11.086408 9.5159622 -330.42808 0 765400 -330.42808 -330.42808 -0.86607778 -1.7936549 0.39450482 -1.1990833 -330.42808 0 765500 -330.42808 -330.42808 -0.10350722 -0.014406545 -0.15792958 -0.13818554 -330.42808 0 765600 -330.42808 -330.42808 0.037176191 0.050759892 0.032265383 0.028503298 -330.42808 0 765700 -330.42808 -330.42808 1.9332796e-05 -0.0001706856 -0.00021323932 0.00044192331 -330.42808 0 765800 -330.42808 -330.42808 3.8700535e-08 -6.5621878e-07 -3.6830676e-07 1.1406271e-06 -330.42808 0 765889 -330.42808 -330.42808 4.0476658e-08 2.4578967e-08 4.4426495e-08 5.2424512e-08 -330.42808 0 Loop time of 0.631729 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426196449 -330.428082494 -330.428082494 Force two-norm initial, final = 0.71046 9.05266e-11 Force max component initial, final = 0.575551 6.49181e-11 Final line search alpha, max atom move = 1 6.49181e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51915 | 0.51915 | 0.51915 | 0.0 | 82.18 Neigh | 0.028296 | 0.028296 | 0.028296 | 0.0 | 4.48 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 3.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.06329 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 765889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765889 -330.38471 -330.38471 160.3505 -165.87448 200.89262 446.03335 -330.38471 0 765900 -330.3862 -330.3862 -89.337148 -164.06453 -35.8104 -68.136517 -330.3862 0 766000 -330.38639 -330.38639 2.2206353 4.0359124 1.441021 1.1849725 -330.38639 0 766100 -330.38639 -330.38639 0.70087361 1.3227852 1.3082121 -0.52837638 -330.38639 0 766200 -330.38639 -330.38639 0.47528666 0.59970899 -0.072916467 0.89906745 -330.38639 0 766300 -330.38639 -330.38639 -0.13774984 -0.11108109 -0.13054947 -0.17161895 -330.38639 0 766400 -330.38639 -330.38639 -0.067619162 0.037227966 -0.28291722 0.042831762 -330.38639 0 766494 -330.38639 -330.38639 -0.0061679631 -0.0087125281 -0.0081552323 -0.0016361289 -330.38639 0 Loop time of 0.56736 on 1 procs for 605 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384707802 -330.386394561 -330.386394561 Force two-norm initial, final = 0.661638 1.78798e-05 Force max component initial, final = 0.552469 1.07953e-05 Final line search alpha, max atom move = 1 1.07953e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46824 | 0.46824 | 0.46824 | 0.0 | 82.53 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 4.68 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 3.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.13 Other | | 0.05432 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 766494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766494 -330.3466 -330.3466 146.39984 -109.71025 162.15032 386.75945 -330.3466 0 766500 -330.34749 -330.34749 26.306055 10.0399 -75.994948 144.87321 -330.34749 0 766600 -330.34785 -330.34785 -0.5373496 6.6778437 -6.5224853 -1.7674073 -330.34785 0 766700 -330.34786 -330.34786 -0.11852638 -0.13131695 -0.17405988 -0.050202318 -330.34786 0 766800 -330.34786 -330.34786 -0.088683184 -0.10247144 -0.092266904 -0.071311208 -330.34786 0 766900 -330.34786 -330.34786 -0.11243419 -0.069470319 -0.11513968 -0.15269257 -330.34786 0 767000 -330.34786 -330.34786 -0.0011232793 -0.0099161967 0.0051240868 0.001422272 -330.34786 0 767100 -330.34786 -330.34786 -4.4345154e-05 -5.0625381e-05 -5.7020058e-06 -7.6708074e-05 -330.34786 0 767200 -330.34786 -330.34786 1.9881206e-05 1.9904895e-05 1.9836844e-05 1.9901878e-05 -330.34786 0 767279 -330.34786 -330.34786 2.8801098e-09 4.1371929e-08 -4.4743327e-08 1.2011727e-08 -330.34786 0 Loop time of 0.884428 on 1 procs for 785 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346599904 -330.347856548 -330.347856548 Force two-norm initial, final = 0.556654 8.16367e-11 Force max component initial, final = 0.479102 5.54281e-11 Final line search alpha, max atom move = 1 5.54281e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71725 | 0.71725 | 0.71725 | 0.0 | 81.10 Neigh | 0.046936 | 0.046936 | 0.046936 | 0.0 | 5.31 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 3.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.08463 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 767279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767279 -330.31555 -330.31555 127.20526 -38.240181 119.8626 299.99337 -330.31555 0 767300 -330.31626 -330.31626 2.4154584 29.321911 -11.056155 -11.019381 -330.31626 0 767400 -330.31631 -330.31631 -1.3145013 -1.5903849 -4.0910365 1.7379174 -330.31631 0 767500 -330.31631 -330.31631 -0.33361417 0.31087773 -0.74605097 -0.56566926 -330.31631 0 767600 -330.31631 -330.31631 0.27267065 0.41200853 0.3551381 0.050865313 -330.31631 0 767700 -330.31631 -330.31631 0.10083271 0.27130365 0.24207348 -0.210879 -330.31631 0 767794 -330.31631 -330.31631 -0.0091197068 -0.0092978778 -0.013577769 -0.0044834734 -330.31631 0 Loop time of 0.500379 on 1 procs for 515 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 = -330.315545949 -330.316314218 -330.316314218 Force two-norm initial, final = 0.419195 2.90975e-05 Force max component initial, final = 0.371658 1.68225e-05 Final line search alpha, max atom move = 1 1.68225e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40614 | 0.40614 | 0.40614 | 0.0 | 81.17 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 6.05 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 3.15 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.11 Other | | 0.04755 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 767794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767794 -330.2942 -330.2942 91.683695 12.154256 73.322782 189.57405 -330.2942 0 767800 -330.29443 -330.29443 1.2442438 7.6463748 -12.467693 8.5540495 -330.29443 0 767900 -330.29453 -330.29453 -0.40430147 -0.046375488 -1.0079908 -0.15853809 -330.29453 0 768000 -330.29453 -330.29453 0.82448632 0.33117651 0.6687108 1.4735716 -330.29453 0 768100 -330.29453 -330.29453 0.25187565 0.20134134 0.75367184 -0.19938624 -330.29453 0 768200 -330.29453 -330.29453 0.13282266 0.13838115 0.094470264 0.16561655 -330.29453 0 768211 -330.29453 -330.29453 -0.002783157 -0.044964689 -0.0082732361 0.044888454 -330.29453 0 Loop time of 0.373779 on 1 procs for 417 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 = -330.294197162 -330.294527938 -330.294527938 Force two-norm initial, final = 0.263508 8.79517e-05 Force max component initial, final = 0.234883 5.57155e-05 Final line search alpha, max atom move = 1 5.57155e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30814 | 0.30814 | 0.30814 | 0.0 | 82.44 Neigh | 0.016466 | 0.016466 | 0.016466 | 0.0 | 4.41 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 3.18 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.13 Other | | 0.03672 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 768211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768211 -330.28385 -330.28385 31.131754 11.834783 22.42682 59.133658 -330.28385 0 768300 -330.2839 -330.2839 -0.45430871 -0.20426245 -0.12262609 -1.0360376 -330.2839 0 768400 -330.28391 -330.28391 -0.20040097 -0.16669433 -0.66243529 0.22792672 -330.28391 0 768500 -330.28391 -330.28391 -0.088243775 -0.097883716 -0.054147107 -0.1127005 -330.28391 0 768600 -330.28391 -330.28391 0.36628561 0.18883031 0.36878121 0.54124531 -330.28391 0 768700 -330.28391 -330.28391 4.4609732e-05 0.00056236345 -0.0010107366 0.00058220238 -330.28391 0 768800 -330.28391 -330.28391 0.00053915522 0.00030411548 0.00065778614 0.00065556405 -330.28391 0 768900 -330.28391 -330.28391 2.0797153e-06 1.7780468e-06 1.3233889e-06 3.1377103e-06 -330.28391 0 768981 -330.28391 -330.28391 -1.2452928e-08 -5.9316726e-08 1.485332e-08 7.1046222e-09 -330.28391 0 Loop time of 0.688933 on 1 procs for 770 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 = -330.283851514 -330.283905197 -330.283905197 Force two-norm initial, final = 0.0856794 8.66772e-11 Force max component initial, final = 0.0732722 7.35e-11 Final line search alpha, max atom move = 1 7.35e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58906 | 0.58906 | 0.58906 | 0.0 | 85.50 Neigh | 0.0090909 | 0.0090909 | 0.0090909 | 0.0 | 1.32 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.98 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.13 Other | | 0.06916 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 20 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 : 768981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768981 -330.28481 -330.28481 -43.129874 -20.426394 -29.914255 -79.048973 -330.28481 0 769000 -330.28485 -330.28485 1.5851689 -0.28135959 -2.3285648 7.365431 -330.28485 0 769100 -330.28485 -330.28485 -1.2474259 -1.4885199 -1.111282 -1.1424758 -330.28485 0 769200 -330.28485 -330.28485 -0.7515955 -0.56362367 -0.13130936 -1.5598535 -330.28485 0 769300 -330.28485 -330.28485 -0.15524892 -0.30718819 0.041446651 -0.20000522 -330.28485 0 769400 -330.28485 -330.28485 -0.030220128 -0.42426649 0.46220804 -0.12860193 -330.28485 0 769500 -330.28485 -330.28485 -0.009367347 -0.0054429871 -0.019165062 -0.0034939914 -330.28485 0 769600 -330.28485 -330.28485 -0.0020572349 0.011156105 0.00043485714 -0.017762667 -330.28485 0 769700 -330.28485 -330.28485 -0.00030600486 -0.00033821342 -0.00033708946 -0.00024271171 -330.28485 0 769709 -330.28485 -330.28485 0.00012712318 0.0012315875 -0.00046311333 -0.00038710464 -330.28485 0 Loop time of 0.652701 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 = -330.284806809 -330.284854173 -330.284854173 Force two-norm initial, final = 0.110766 1.70382e-06 Force max component initial, final = 0.0979516 1.52605e-06 Final line search alpha, max atom move = 1 1.52605e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 84.54 Neigh | 0.01127 | 0.01127 | 0.01127 | 0.0 | 1.73 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.21 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.13 Other | | 0.06761 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 769709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769709 -330.29693 -330.29693 -106.8137 -33.144334 -79.524777 -207.77199 -330.29693 0 769800 -330.29725 -330.29725 -2.1261376 2.2731722 -5.6533976 -2.9981873 -330.29725 0 769900 -330.29725 -330.29725 -0.85800033 -0.47564142 0.46958852 -2.5679481 -330.29725 0 770000 -330.29725 -330.29725 -0.38653103 -0.016809408 -0.39872889 -0.74405478 -330.29725 0 770100 -330.29725 -330.29725 -0.22255549 -0.068907955 -0.40756949 -0.19118902 -330.29725 0 770200 -330.29725 -330.29725 -0.17768119 -0.2644335 -0.11918268 -0.1494274 -330.29725 0 770300 -330.29725 -330.29725 -0.19534847 -0.071755364 -0.23360201 -0.28068803 -330.29725 0 770400 -330.29725 -330.29725 -0.04317326 -0.080225803 -0.066082206 0.016788228 -330.29725 0 770500 -330.29725 -330.29725 -0.003029576 -0.0030929577 -0.0031815195 -0.0028142509 -330.29725 0 770600 -330.29725 -330.29725 6.9495447e-07 7.9492284e-06 2.7687727e-07 -6.1412423e-06 -330.29725 0 770700 -330.29725 -330.29725 8.6918953e-09 7.6692504e-09 9.5118679e-09 8.8945678e-09 -330.29725 0 770728 -330.29725 -330.29725 -4.0233191e-09 4.2855598e-09 -1.1526159e-08 -4.8293584e-09 -330.29725 0 Loop time of 1.19839 on 1 procs for 1019 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296927985 -330.297248039 -330.297248039 Force two-norm initial, final = 0.28712 1.65459e-11 Force max component initial, final = 0.257446 1.42804e-11 Final line search alpha, max atom move = 1 1.42804e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95581 | 0.95581 | 0.95581 | 0.0 | 79.76 Neigh | 0.076817 | 0.076817 | 0.076817 | 0.0 | 6.41 Comm | 0.056005 | 0.056005 | 0.056005 | 0.0 | 4.67 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.03 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.10 Other | | 0.1083 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 770728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770728 -330.31938 -330.31938 -145.96379 2.5702359 -123.68245 -316.77915 -330.31938 0 770800 -330.32013 -330.32013 1.5695718 4.5419293 7.9788626 -7.8120764 -330.32013 0 770900 -330.32016 -330.32016 -0.07127991 -0.78514143 0.44541267 0.12588903 -330.32016 0 771000 -330.32016 -330.32016 -0.0071375 -0.17512219 0.75671758 -0.60300789 -330.32016 0 771057 -330.32016 -330.32016 0.0031169113 -0.012085841 0.0025964692 0.018840106 -330.32016 0 Loop time of 0.338332 on 1 procs for 329 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 = -330.319383736 -330.320156861 -330.320156861 Force two-norm initial, final = 0.434733 5.35891e-05 Force max component initial, final = 0.392479 2.33431e-05 Final line search alpha, max atom move = 1 2.33431e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26155 | 0.26155 | 0.26155 | 0.0 | 77.31 Neigh | 0.03696 | 0.03696 | 0.03696 | 0.0 | 10.92 Comm | 0.010989 | 0.010989 | 0.010989 | 0.0 | 3.25 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.11 Other | | 0.0284 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 771057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771057 -330.35016 -330.35016 -167.50537 66.273789 -162.7984 -405.99151 -330.35016 0 771100 -330.3514 -330.3514 18.266156 40.268686 -15.512572 30.042355 -330.3514 0 771200 -330.35147 -330.35147 -1.8652056 0.42677736 -3.0466471 -2.975747 -330.35147 0 771300 -330.35147 -330.35147 -0.11083744 -0.17927898 0.30314278 -0.45637612 -330.35147 0 771400 -330.35147 -330.35147 -0.00018315682 -0.0029941217 -0.0030003216 0.0054449729 -330.35147 0 771500 -330.35147 -330.35147 1.6184059e-05 3.8675991e-05 -6.1013059e-06 1.5977492e-05 -330.35147 0 771600 -330.35147 -330.35147 7.3236655e-09 8.2919671e-08 -6.9689586e-08 8.7409112e-09 -330.35147 0 771639 -330.35147 -330.35147 -1.0576855e-09 -2.701214e-09 -2.1337764e-09 1.6619338e-09 -330.35147 0 Loop time of 0.918831 on 1 procs for 582 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350162029 -330.351472466 -330.351472466 Force two-norm initial, final = 0.564962 6.71721e-12 Force max component initial, final = 0.50295 3.34541e-12 Final line search alpha, max atom move = 1 3.34541e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76946 | 0.76946 | 0.76946 | 0.0 | 83.74 Neigh | 0.049194 | 0.049194 | 0.049194 | 0.0 | 5.35 Comm | 0.033611 | 0.033611 | 0.033611 | 0.0 | 3.66 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.08 Other | | 0.0657 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771639 -330.38628 -330.38628 -184.15514 121.20764 -198.63965 -475.03341 -330.38628 0 771700 -330.38808 -330.38808 48.75346 1.9565292 63.834096 80.469755 -330.38808 0 771800 -330.38813 -330.38813 0.4414364 0.14220338 0.45850927 0.72359657 -330.38813 0 771900 -330.38813 -330.38813 0.11165462 0.070699575 0.1879983 0.076265982 -330.38813 0 772000 -330.38813 -330.38813 0.015185214 0.65933282 -0.36681859 -0.24695859 -330.38813 0 772100 -330.38813 -330.38813 -0.0092339898 -0.0099362122 -0.0063456805 -0.011420077 -330.38813 0 772200 -330.38813 -330.38813 -0.00050224854 -0.0027016744 0.00061133734 0.00058359147 -330.38813 0 772300 -330.38813 -330.38813 1.0237459e-06 1.0402288e-06 -2.8936412e-06 4.9246501e-06 -330.38813 0 772400 -330.38813 -330.38813 -1.9467407e-06 -1.6667204e-06 -2.0108287e-06 -2.1626731e-06 -330.38813 0 772426 -330.38813 -330.38813 3.827551e-09 1.1525522e-09 5.8985945e-09 4.4315062e-09 -330.38813 0 Loop time of 0.919215 on 1 procs for 787 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386277656 -330.388126596 -330.388126596 Force two-norm initial, final = 0.674238 1.9982e-11 Force max component initial, final = 0.5884 7.30581e-12 Final line search alpha, max atom move = 1 7.30581e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74102 | 0.74102 | 0.74102 | 0.0 | 80.61 Neigh | 0.08298 | 0.08298 | 0.08298 | 0.0 | 9.03 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 2.18 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.08 Other | | 0.07422 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 772426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772426 -330.42403 -330.42403 -195.01986 154.91695 -230.29101 -509.68552 -330.42403 0 772500 -330.42619 -330.42619 -10.394846 -35.562909 3.2840087 1.0943612 -330.42619 0 772600 -330.42624 -330.42624 -0.029082731 1.1180882 -0.4450943 -0.76024209 -330.42624 0 772700 -330.42624 -330.42624 0.21141665 0.62774388 0.41462304 -0.40811698 -330.42624 0 772800 -330.42624 -330.42624 0.098756048 0.17680974 0.098806379 0.020652026 -330.42624 0 772900 -330.42624 -330.42624 0.034744563 0.026751725 0.0015147176 0.075967247 -330.42624 0 773000 -330.42624 -330.42624 -0.0052249129 -0.0079746942 -0.029012666 0.021312622 -330.42624 0 773100 -330.42624 -330.42624 -0.0016231601 -0.0015701093 -0.0018186333 -0.0014807377 -330.42624 0 773178 -330.42624 -330.42624 6.5262637e-07 -4.2922926e-05 -4.4227509e-05 8.9108314e-05 -330.42624 0 Loop time of 0.671369 on 1 procs for 752 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 = -330.42402768 -330.426239656 -330.426239656 Force two-norm initial, final = 0.738448 1.67641e-07 Force max component initial, final = 0.631226 1.10375e-07 Final line search alpha, max atom move = 1 1.10375e-07 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5689 | 0.5689 | 0.5689 | 0.0 | 84.74 Neigh | 0.028188 | 0.028188 | 0.028188 | 0.0 | 4.20 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.74 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.05492 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 773178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773178 -330.45852 -330.45852 -186.09532 176.08934 -252.81196 -481.56334 -330.45852 0 773200 -330.46035 -330.46035 55.066576 61.253601 96.441711 7.5044146 -330.46035 0 773300 -330.46063 -330.46063 9.584168 14.424155 8.5403209 5.7880275 -330.46063 0 773400 -330.46063 -330.46063 1.6005604 0.38573695 0.90889644 3.5070478 -330.46063 0 773500 -330.46063 -330.46063 0.83337996 1.025553 1.21497 0.25961688 -330.46063 0 773600 -330.46063 -330.46063 0.046783469 0.24221332 -0.23793577 0.13607285 -330.46063 0 773700 -330.46063 -330.46063 0.011972527 0.023281071 -0.0017801203 0.014416629 -330.46063 0 773800 -330.46063 -330.46063 0.00064178864 0.00082009774 0.00056058076 0.00054468742 -330.46063 0 773884 -330.46063 -330.46063 2.8659988e-07 2.5597714e-07 2.756492e-07 3.2817331e-07 -330.46063 0 Loop time of 0.951147 on 1 procs for 706 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458521382 -330.46063351 -330.46063351 Force two-norm initial, final = 0.725958 7.8706e-10 Force max component initial, final = 0.596299 4.06431e-10 Final line search alpha, max atom move = 1 4.06431e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8307 | 0.8307 | 0.8307 | 0.0 | 87.34 Neigh | 0.031589 | 0.031589 | 0.031589 | 0.0 | 3.32 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 1.99 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.06907 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 773884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773884 -330.48304 -330.48304 -140.81087 193.48149 -258.03608 -357.87804 -330.48304 0 773900 -330.48412 -330.48412 -43.880926 16.598888 -31.503119 -116.73855 -330.48412 0 774000 -330.48438 -330.48438 1.8448891 3.4381716 1.9901852 0.10631059 -330.48438 0 774100 -330.48439 -330.48439 0.83087024 2.1384597 2.5366681 -2.182517 -330.48439 0 774200 -330.48439 -330.48439 0.18009052 0.27392045 0.2238153 0.0425358 -330.48439 0 774300 -330.4844 -330.4844 -0.0012737333 -0.074210423 0.07882164 -0.0084324172 -330.4844 0 774400 -330.4844 -330.4844 0.00013900521 -0.0063382231 -0.00084047942 0.0075957181 -330.4844 0 774500 -330.4844 -330.4844 0.00013871689 0.00017451318 0.00012123204 0.00012040544 -330.4844 0 774600 -330.4844 -330.4844 7.0476647e-07 1.1716091e-06 3.2088425e-08 9.1060188e-07 -330.4844 0 774700 -330.4844 -330.4844 -1.0973457e-08 -1.0668719e-08 -6.9314e-09 -1.5320252e-08 -330.4844 0 774729 -330.4844 -330.4844 -2.5165017e-08 -4.1704799e-08 -2.1326728e-08 -1.2463524e-08 -330.4844 0 Loop time of 0.699515 on 1 procs for 845 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 = -330.483038233 -330.484395278 -330.484395278 Force two-norm initial, final = 0.609177 6.16138e-11 Force max component initial, final = 0.443074 5.16072e-11 Final line search alpha, max atom move = 1 5.16072e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56384 | 0.56384 | 0.56384 | 0.0 | 80.60 Neigh | 0.033302 | 0.033302 | 0.033302 | 0.0 | 4.76 Comm | 0.022149 | 0.022149 | 0.022149 | 0.0 | 3.17 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.12 Other | | 0.07921 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774729 -330.48965 -330.48965 -49.163351 209.33991 -237.59335 -119.23661 -330.48965 0 774800 -330.48998 -330.48998 2.4713857 2.493399 1.9456604 2.9750975 -330.48998 0 774900 -330.48999 -330.48999 2.5278684 0.1414116 4.1364082 3.3057856 -330.48999 0 775000 -330.49 -330.49 -0.022147947 0.036856567 0.02057725 -0.12387766 -330.49 0 775100 -330.49 -330.49 -0.0021628047 -0.0046185056 0.023271966 -0.025141875 -330.49 0 775200 -330.49 -330.49 -9.4420705e-05 -7.9624175e-05 -0.00010246232 -0.00010117562 -330.49 0 775300 -330.49 -330.49 2.3447392e-07 1.4063e-07 3.1385126e-07 2.4894049e-07 -330.49 0 775336 -330.49 -330.49 3.7517687e-09 7.9256996e-09 -3.4414517e-10 3.6737515e-09 -330.49 0 Loop time of 0.618131 on 1 procs for 607 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.489654431 -330.48999511 -330.48999511 Force two-norm initial, final = 0.42236 1.60522e-11 Force max component initial, final = 0.294116 9.80744e-12 Final line search alpha, max atom move = 1 9.80744e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53865 | 0.53865 | 0.53865 | 0.0 | 87.14 Neigh | 0.017345 | 0.017345 | 0.017345 | 0.0 | 2.81 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 2.41 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Other | | 0.04649 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 775336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775336 -330.47164 -330.47164 93.239972 238.31067 -198.79941 240.20866 -330.47164 0 775400 -330.4723 -330.4723 -2.2764608 -0.18243949 -1.6980987 -4.9488442 -330.4723 0 775500 -330.47232 -330.47232 0.57758043 1.450234 -1.3655346 1.6480419 -330.47232 0 775600 -330.47232 -330.47232 2.1697922 2.6766644 1.6118114 2.2209008 -330.47232 0 775700 -330.47232 -330.47232 -2.5398383e-05 -0.00032395164 0.00024965066 -1.8941692e-06 -330.47232 0 775800 -330.47232 -330.47232 -3.4979841e-07 -2.7807618e-06 -5.2504745e-07 2.256414e-06 -330.47232 0 775820 -330.47232 -330.47232 1.418096e-08 2.5166609e-08 1.338107e-09 1.6038165e-08 -330.47232 0 Loop time of 0.400945 on 1 procs for 484 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471638964 -330.47232045 -330.47232045 Force two-norm initial, final = 0.493722 4.84924e-11 Force max component initial, final = 0.297339 3.11474e-11 Final line search alpha, max atom move = 1 3.11474e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32734 | 0.32734 | 0.32734 | 0.0 | 81.64 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 4.98 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 3.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.03968 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 775820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775820 -330.42354 -330.42354 313.15622 312.10635 -159.97689 787.33922 -330.42354 0 775900 -330.42828 -330.42828 -6.9374753 11.596018 -24.214683 -8.193761 -330.42828 0 776000 -330.42835 -330.42835 -5.9814839 -5.9213344 -7.1683806 -4.8547367 -330.42835 0 776100 -330.42835 -330.42835 -1.9773141 0.51482894 -4.4204201 -2.0263512 -330.42835 0 776200 -330.42836 -330.42836 0.0047086725 -0.076564021 0.11484946 -0.024159417 -330.42836 0 776300 -330.42836 -330.42836 0.026736213 -0.022643338 0.00044213307 0.10240984 -330.42836 0 776400 -330.42836 -330.42836 0.012486971 0.042471163 0.0063415899 -0.011351841 -330.42836 0 776500 -330.42836 -330.42836 0.030916099 0.0046664537 0.043493552 0.044588292 -330.42836 0 776600 -330.42836 -330.42836 -0.00016294356 -0.00029901855 -0.00041147932 0.00022166719 -330.42836 0 776623 -330.42836 -330.42836 0.00025984387 0.00095706717 -0.00056525302 0.00038771745 -330.42836 0 Loop time of 0.784294 on 1 procs for 803 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 = -330.423541309 -330.428355298 -330.428355298 Force two-norm initial, final = 1.10157 1.47041e-06 Force max component initial, final = 0.974676 1.18495e-06 Final line search alpha, max atom move = 1 1.18495e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63742 | 0.63742 | 0.63742 | 0.0 | 81.27 Neigh | 0.044197 | 0.044197 | 0.044197 | 0.0 | 5.64 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 4.46 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.11 Other | | 0.06674 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 776623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776623 -330.35026 -330.35026 452.55601 295.47834 -114.77348 1176.9632 -330.35026 0 776700 -330.35985 -330.35985 -11.282272 -20.434998 -7.5578822 -5.8539365 -330.35985 0 776800 -330.35996 -330.35996 0.83270847 4.6975199 -1.6691972 -0.53019725 -330.35996 0 776900 -330.35996 -330.35996 0.044314185 0.13773291 0.18610677 -0.19089713 -330.35996 0 777000 -330.35996 -330.35996 -0.10041963 -0.070021214 -0.1108155 -0.12042217 -330.35996 0 777100 -330.35996 -330.35996 0.064489236 0.042390059 0.096001195 0.055076454 -330.35996 0 777165 -330.35996 -330.35996 -0.00082265784 -0.0010615437 -0.00066341124 -0.00074301858 -330.35996 0 Loop time of 0.591171 on 1 procs for 542 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350259185 -330.359958199 -330.359958199 Force two-norm initial, final = 1.5638 1.91628e-06 Force max component initial, final = 1.45734 1.31492e-06 Final line search alpha, max atom move = 1 1.31492e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42718 | 0.42718 | 0.42718 | 0.0 | 72.26 Neigh | 0.062571 | 0.062571 | 0.062571 | 0.0 | 10.58 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 5.17 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.016199 | 0.016199 | 0.016199 | 0.0 | 2.74 Other | | 0.05458 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 777165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777165 -330.26175 -330.26175 508.09308 222.63579 -68.394247 1370.0377 -330.26175 0 777200 -330.27381 -330.27381 10.725465 -1.9142551 14.757962 19.332689 -330.27381 0 777300 -330.2743 -330.2743 1.5592586 0.93914995 1.5255414 2.2130844 -330.2743 0 777400 -330.2743 -330.2743 -0.32698245 -1.9003391 -0.71622138 1.6356131 -330.2743 0 777500 -330.2743 -330.2743 0.43902524 0.41589488 0.39189492 0.50928591 -330.2743 0 777600 -330.2743 -330.2743 0.20402295 0.27732384 0.17801555 0.15672945 -330.2743 0 777700 -330.2743 -330.2743 0.042702727 0.057068376 0.022456594 0.048583211 -330.2743 0 777800 -330.2743 -330.2743 0.001631468 -0.0038942683 -0.0056654789 0.014454151 -330.2743 0 777900 -330.2743 -330.2743 0.00046032679 0.0028533418 -0.0022503404 0.0007779789 -330.2743 0 778000 -330.2743 -330.2743 1.5784453e-05 1.4161578e-05 1.7011271e-05 1.6180509e-05 -330.2743 0 778100 -330.2743 -330.2743 1.2029461e-08 7.0094425e-08 9.7571723e-08 -1.3157777e-07 -330.2743 0 778200 -330.2743 -330.2743 -1.0441456e-07 -1.1638512e-07 -1.1223919e-07 -8.4619368e-08 -330.2743 0 778225 -330.2743 -330.2743 -5.3609904e-09 -3.8058346e-08 2.7553756e-09 1.922e-08 -330.2743 0 Loop time of 1.13476 on 1 procs for 1060 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 = -330.261746859 -330.274301837 -330.274301837 Force two-norm initial, final = 1.7864 5.31071e-11 Force max component initial, final = 1.69694 4.71639e-11 Final line search alpha, max atom move = 1 4.71639e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93091 | 0.93091 | 0.93091 | 0.0 | 82.04 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 2.95 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 3.84 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.10 Other | | 0.1256 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778225 -330.16591 -330.16591 525.47355 149.72948 -25.498026 1452.1892 -330.16591 0 778300 -330.17947 -330.17947 1.2076211 10.676593 0.66876049 -7.7224896 -330.17947 0 778400 -330.17955 -330.17955 -1.8488989 -0.27485629 -0.91391567 -4.3579247 -330.17955 0 778500 -330.17955 -330.17955 1.0813307 1.2482187 2.0822272 -0.086453668 -330.17955 0 778600 -330.17955 -330.17955 0.43614205 0.76691402 -0.091460352 0.63297249 -330.17955 0 778700 -330.17955 -330.17955 0.0017303451 -0.010568213 0.024402106 -0.0086428576 -330.17955 0 778800 -330.17955 -330.17955 0.0050746598 -0.0062227207 0.0209282 0.00051849963 -330.17955 0 778839 -330.17955 -330.17955 -0.0052630725 0.00042465849 -0.003251968 -0.012961908 -330.17955 0 Loop time of 0.604823 on 1 procs for 614 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 = -330.165914246 -330.179549201 -330.179549201 Force two-norm initial, final = 1.87819 1.67994e-05 Force max component initial, final = 1.79932 1.60557e-05 Final line search alpha, max atom move = 1 1.60557e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 76.74 Neigh | 0.065335 | 0.065335 | 0.065335 | 0.0 | 10.80 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.11 Other | | 0.05669 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778839 -330.06964 -330.06964 521.67774 92.923582 8.799391 1463.3103 -330.06964 0 778900 -330.08279 -330.08279 9.8078088 14.255014 16.736513 -1.5681011 -330.08279 0 779000 -330.08302 -330.08302 -0.97712394 1.9445794 -5.7202442 0.84429295 -330.08302 0 779100 -330.08303 -330.08303 0.38584051 0.77047709 -0.05684301 0.44388744 -330.08303 0 779200 -330.08303 -330.08303 -0.1261279 1.7930165 -1.1180213 -1.0533789 -330.08303 0 779300 -330.08303 -330.08303 0.0058365346 0.0034348087 0.025707904 -0.011633109 -330.08303 0 779400 -330.08303 -330.08303 0.00023564026 0.00019241675 0.00029691507 0.00021758896 -330.08303 0 779500 -330.08303 -330.08303 8.1554105e-08 1.1914444e-06 -2.9691674e-07 -6.4986531e-07 -330.08303 0 779600 -330.08303 -330.08303 7.0024366e-09 1.8456617e-07 -1.8377305e-07 2.0214191e-08 -330.08303 0 779700 -330.08303 -330.08303 3.5123732e-08 -7.9264505e-09 2.7586256e-08 8.5711392e-08 -330.08303 0 779717 -330.08303 -330.08303 -1.4654601e-08 -2.1036427e-08 -1.5521027e-08 -7.4063498e-09 -330.08303 0 Loop time of 0.929568 on 1 procs for 878 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.06964297 -330.083028782 -330.083028782 Force two-norm initial, final = 1.88567 3.53769e-11 Force max component initial, final = 1.81378 2.60909e-11 Final line search alpha, max atom move = 1 2.60909e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75668 | 0.75668 | 0.75668 | 0.0 | 81.40 Neigh | 0.046885 | 0.046885 | 0.046885 | 0.0 | 5.04 Comm | 0.024578 | 0.024578 | 0.024578 | 0.0 | 2.64 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.1003 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779717 -329.97821 -329.97821 499.79234 50.61993 31.276174 1417.4809 -329.97821 0 779800 -329.99028 -329.99028 -23.865305 -6.4835772 -8.7102084 -56.402129 -329.99028 0 779900 -329.99036 -329.99036 2.2861619 0.30887833 1.178213 5.3713943 -329.99036 0 780000 -329.99036 -329.99036 2.4202271 -0.21868457 2.3314247 5.147941 -329.99036 0 780100 -329.99037 -329.99037 0.17533805 1.233176 0.72169091 -1.4288528 -329.99037 0 780200 -329.99037 -329.99037 0.0074588172 0.021651138 0.018947109 -0.018221795 -329.99037 0 780300 -329.99037 -329.99037 0.00034036127 0.00032690296 -4.8290029e-05 0.00074247088 -329.99037 0 780400 -329.99037 -329.99037 6.8882055e-07 -2.7667107e-06 8.6696394e-06 -3.836467e-06 -329.99037 0 780500 -329.99037 -329.99037 3.0626155e-07 3.0300232e-07 3.946755e-07 2.2110682e-07 -329.99037 0 780519 -329.99037 -329.99037 -6.7701288e-09 -1.0493803e-08 -9.7607826e-09 -5.5800865e-11 -329.99037 0 Loop time of 1.19756 on 1 procs for 802 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 = -329.97820967 -329.990366183 -329.990366183 Force two-norm initial, final = 1.82335 1.84725e-11 Force max component initial, final = 1.75765 1.302e-11 Final line search alpha, max atom move = 1 1.302e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98999 | 0.98999 | 0.98999 | 0.0 | 82.67 Neigh | 0.062334 | 0.062334 | 0.062334 | 0.0 | 5.21 Comm | 0.066522 | 0.066522 | 0.066522 | 0.0 | 5.55 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.07773 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 780519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780519 -329.89492 -329.89492 460.94961 17.057309 42.848278 1322.9432 -329.89492 0 780600 -329.9051 -329.9051 11.608059 47.219017 36.024355 -48.419197 -329.9051 0 780700 -329.90521 -329.90521 -0.19006525 0.88675201 0.41490402 -1.8718518 -329.90521 0 780800 -329.90521 -329.90521 0.0089027056 -0.46893356 1.3863408 -0.89069917 -329.90521 0 780900 -329.90521 -329.90521 0.0053788241 -0.02677473 0.012300501 0.030610702 -329.90521 0 780958 -329.90521 -329.90521 0.012733676 0.003709358 0.024301088 0.010190583 -329.90521 0 Loop time of 0.391412 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 = -329.894916075 -329.90521438 -329.90521438 Force two-norm initial, final = 1.70022 3.87511e-05 Force max component initial, final = 1.64106 3.01547e-05 Final line search alpha, max atom move = 1 3.01547e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30283 | 0.30283 | 0.30283 | 0.0 | 77.37 Neigh | 0.038183 | 0.038183 | 0.038183 | 0.0 | 9.76 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 3.40 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.12 Other | | 0.03653 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780958 -329.8949 -329.8949 53.283106 20.06342 -22.030577 161.81648 -329.8949 0 781000 -329.89505 -329.89505 2.6802025 5.414661 -1.6063798 4.2323264 -329.89505 0 781100 -329.89505 -329.89505 -1.1931883 0.025415972 -0.85520878 -2.749772 -329.89505 0 781200 -329.89505 -329.89505 -0.098177496 -0.090401238 0.18782225 -0.3919535 -329.89505 0 781300 -329.89505 -329.89505 -0.011183968 -0.014503172 -0.006986753 -0.012061978 -329.89505 0 781400 -329.89505 -329.89505 -5.4585091e-05 1.9491288e-05 -1.5435345e-05 -0.00016781122 -329.89505 0 781500 -329.89505 -329.89505 -7.1182856e-07 -6.1554686e-06 -9.7741592e-06 1.3794142e-05 -329.89505 0 781600 -329.89505 -329.89505 -3.4653989e-09 -7.689651e-09 -8.1632924e-09 5.4567467e-09 -329.89505 0 781698 -329.89505 -329.89505 1.0056144e-08 5.5544773e-09 1.7911723e-08 6.7022327e-09 -329.89505 0 Loop time of 1.04717 on 1 procs for 740 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.894899926 -329.895051602 -329.895051602 Force two-norm initial, final = 0.210211 2.50238e-11 Force max component initial, final = 0.200801 2.22287e-11 Final line search alpha, max atom move = 1 2.22287e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90732 | 0.90732 | 0.90732 | 0.0 | 86.65 Neigh | 0.015373 | 0.015373 | 0.015373 | 0.0 | 1.47 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 1.74 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.1054 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 781698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781698 -329.81096 -329.81096 405.48457 -15.053967 38.157421 1193.3503 -329.81096 0 781700 -329.8118 -329.8118 -24.28762 26.65581 40.213794 -139.73246 -329.8118 0 781800 -329.8191 -329.8191 -1.6807087 -1.4584875 3.0887713 -6.67241 -329.8191 0 781900 -329.81912 -329.81912 0.36010933 0.32777714 0.37876386 0.37378699 -329.81912 0 782000 -329.81912 -329.81912 0.1582687 0.10553002 0.19680794 0.17246813 -329.81912 0 782100 -329.81912 -329.81912 0.027731155 -0.018863166 0.22958178 -0.12752515 -329.81912 0 782200 -329.81912 -329.81912 -0.0082574392 0.018361211 -0.0082502673 -0.034883261 -329.81912 0 782243 -329.81912 -329.81912 0.069766405 0.073915864 0.015361705 0.12002164 -329.81912 0 Loop time of 0.514671 on 1 procs for 545 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 = -329.810955778 -329.819117048 -329.819117048 Force two-norm initial, final = 1.53293 0.000176608 Force max component initial, final = 1.48092 0.000148925 Final line search alpha, max atom move = 1 0.000148925 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41157 | 0.41157 | 0.41157 | 0.0 | 79.97 Neigh | 0.035205 | 0.035205 | 0.035205 | 0.0 | 6.84 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 3.30 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.12 Other | | 0.0502 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782243 -329.74685 -329.74685 341.08366 -45.460691 34.824134 1033.8875 -329.74685 0 782300 -329.75275 -329.75275 -2.8015681 -5.7797044 -7.9919697 5.3669699 -329.75275 0 782400 -329.75289 -329.75289 -2.5713962 -8.5783372 1.9099435 -1.0457949 -329.75289 0 782500 -329.75289 -329.75289 0.31472997 0.21106812 0.43620744 0.29691436 -329.75289 0 782600 -329.75289 -329.75289 -0.41111644 -0.64344412 -0.12666077 -0.46324442 -329.75289 0 782700 -329.75289 -329.75289 0.028669295 0.030416759 0.081845453 -0.026254327 -329.75289 0 782800 -329.75289 -329.75289 -0.00021324831 -0.00039878306 -0.0011305767 0.0008896148 -329.75289 0 782900 -329.75289 -329.75289 -0.00012225918 1.5504007e-05 -1.4971946e-05 -0.0003673096 -329.75289 0 783000 -329.75289 -329.75289 -1.9254416e-06 4.6791286e-05 -4.888054e-05 -3.6870702e-06 -329.75289 0 783061 -329.75289 -329.75289 2.375417e-08 -2.1502069e-08 3.6622134e-08 5.6142445e-08 -329.75289 0 Loop time of 0.989043 on 1 procs for 818 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.746847406 -329.7528935 -329.7528935 Force two-norm initial, final = 1.3289 9.35635e-11 Force max component initial, final = 1.28345 6.96867e-11 Final line search alpha, max atom move = 1 6.96867e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82675 | 0.82675 | 0.82675 | 0.0 | 83.59 Neigh | 0.028341 | 0.028341 | 0.028341 | 0.0 | 2.87 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 4.06 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.09266 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 783061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783061 -329.6922 -329.6922 279.39369 -59.456432 31.73752 865.89999 -329.6922 0 783100 -329.69627 -329.69627 -22.034438 -67.628613 0.44834228 1.0769561 -329.69627 0 783200 -329.69642 -329.69642 0.0086494741 -0.37939089 0.17865089 0.22668842 -329.69642 0 783300 -329.69642 -329.69642 0.37196154 0.25286628 -0.2770086 1.1400269 -329.69642 0 783400 -329.69642 -329.69642 0.16376022 -0.020146104 0.3501837 0.16124307 -329.69642 0 783500 -329.69642 -329.69642 -6.7084327e-05 -0.025210708 0.028081611 -0.003072156 -329.69642 0 783578 -329.69642 -329.69642 0.00032535792 -0.001544143 -0.0024853956 0.0050056123 -329.69642 0 Loop time of 0.632209 on 1 procs for 517 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 = -329.692197102 -329.696416719 -329.696416719 Force two-norm initial, final = 1.11438 7.47419e-06 Force max component initial, final = 1.07522 6.21509e-06 Final line search alpha, max atom move = 1 6.21509e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4848 | 0.4848 | 0.4848 | 0.0 | 76.68 Neigh | 0.054785 | 0.054785 | 0.054785 | 0.0 | 8.67 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.41 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.07671 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 77 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 : 783578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783578 -329.64711 -329.64711 222.32002 -56.142537 27.74889 695.3537 -329.64711 0 783600 -329.64964 -329.64964 -53.514427 -106.12561 91.88209 -146.29976 -329.64964 0 783700 -329.64983 -329.64983 0.44789032 0.63062261 -0.77083151 1.4838799 -329.64983 0 783800 -329.64983 -329.64983 -0.096468231 0.21326071 -0.0037576148 -0.49890779 -329.64983 0 783900 -329.64983 -329.64983 -0.067590779 0.091597543 -0.32117382 0.026803937 -329.64983 0 784000 -329.64983 -329.64983 -0.0077962552 -0.046923128 0.0009258098 0.022608553 -329.64983 0 784100 -329.64983 -329.64983 -7.3519047e-06 0.00012037126 -2.1819928e-05 -0.00012060704 -329.64983 0 784200 -329.64983 -329.64983 -5.8066314e-06 -4.6031354e-06 -8.1968536e-06 -4.6199053e-06 -329.64983 0 784300 -329.64983 -329.64983 -4.2906587e-09 5.1761063e-09 -1.3833459e-09 -1.6664737e-08 -329.64983 0 784320 -329.64983 -329.64983 -9.7822775e-09 4.6017784e-10 -1.2287593e-08 -1.7519417e-08 -329.64983 0 Loop time of 0.791107 on 1 procs for 742 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 = -329.64710665 -329.649833315 -329.649833315 Force two-norm initial, final = 0.895724 2.92024e-11 Force max component initial, final = 0.86365 2.17582e-11 Final line search alpha, max atom move = 1 2.17582e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65084 | 0.65084 | 0.65084 | 0.0 | 82.27 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 4.26 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.12 Other | | 0.08347 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 784320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784320 -329.61194 -329.61194 170.88078 -35.148423 21.693896 526.09687 -329.61194 0 784400 -329.6135 -329.6135 -5.8739958 -15.321408 -2.4473995 0.14682007 -329.6135 0 784500 -329.61352 -329.61352 -0.075547298 -0.19269061 0.44509207 -0.47904335 -329.61352 0 784600 -329.61352 -329.61352 -0.013017616 -0.1417733 0.014357163 0.088363288 -329.61352 0 784700 -329.61352 -329.61352 -0.00029638038 -0.00026905697 -0.00024457015 -0.00037551402 -329.61352 0 784719 -329.61352 -329.61352 -0.0009034241 -0.00062576946 -0.00065276365 -0.0014317392 -329.61352 0 Loop time of 0.529186 on 1 procs for 399 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.61194482 -329.613521376 -329.613521376 Force two-norm initial, final = 0.677166 2.73051e-06 Force max component initial, final = 0.653553 1.77853e-06 Final line search alpha, max atom move = 1 1.77853e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36092 | 0.36092 | 0.36092 | 0.0 | 68.20 Neigh | 0.095043 | 0.095043 | 0.095043 | 0.0 | 17.96 Comm | 0.014445 | 0.014445 | 0.014445 | 0.0 | 2.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.05819 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784719 -329.58742 -329.58742 123.13298 -3.8247011 14.144671 359.07898 -329.58742 0 784800 -329.58817 -329.58817 -4.2736078 -7.6376617 -1.0028059 -4.1803558 -329.58817 0 784900 -329.58817 -329.58817 0.73709412 2.2023576 -0.070736414 0.079661167 -329.58817 0 785000 -329.58817 -329.58817 0.3205845 0.35333698 0.12622687 0.48218966 -329.58817 0 785100 -329.58817 -329.58817 -0.63395171 -0.59798149 -0.54916382 -0.75470983 -329.58817 0 785200 -329.58817 -329.58817 0.00081662003 0.00060582993 0.0012576268 0.0005864034 -329.58817 0 785300 -329.58817 -329.58817 7.7867273e-05 0.00041138168 -0.00042678262 0.00024900275 -329.58817 0 785400 -329.58817 -329.58817 4.306945e-07 4.4308832e-06 6.2639544e-06 -9.4027541e-06 -329.58817 0 785491 -329.58817 -329.58817 1.4895785e-09 -1.6632122e-07 1.5820382e-07 1.2586128e-08 -329.58817 0 Loop time of 0.940065 on 1 procs for 772 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 = -329.587424177 -329.588174777 -329.588174777 Force two-norm initial, final = 0.461403 3.35804e-10 Force max component initial, final = 0.44614 2.06674e-10 Final line search alpha, max atom move = 1 2.06674e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7386 | 0.7386 | 0.7386 | 0.0 | 78.57 Neigh | 0.06691 | 0.06691 | 0.06691 | 0.0 | 7.12 Comm | 0.034836 | 0.034836 | 0.034836 | 0.0 | 3.71 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.09883 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 785491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785491 -329.57442 -329.57442 70.224421 14.327738 6.6076797 189.73785 -329.57442 0 785500 -329.57459 -329.57459 -96.378367 -20.898734 -108.48649 -159.74988 -329.57459 0 785600 -329.57464 -329.57464 0.26820549 0.34446556 0.016200177 0.44395072 -329.57464 0 785700 -329.57465 -329.57465 0.48341255 1.0399956 0.027586427 0.3826556 -329.57465 0 785800 -329.57465 -329.57465 0.19005514 -0.023374835 0.48529923 0.10824102 -329.57465 0 785900 -329.57465 -329.57465 -0.0073097916 -0.058988735 0.048665835 -0.011606475 -329.57465 0 786000 -329.57465 -329.57465 -0.01739028 -0.060970674 -0.0085061895 0.017306024 -329.57465 0 786100 -329.57465 -329.57465 -0.0019943443 -0.000425508 -0.0022275487 -0.0033299762 -329.57465 0 786200 -329.57465 -329.57465 8.5475118e-06 -5.7091767e-06 -7.4204833e-06 3.8772195e-05 -329.57465 0 786300 -329.57465 -329.57465 1.5348824e-07 1.0557725e-07 1.058234e-07 2.4906406e-07 -329.57465 0 786400 -329.57465 -329.57465 3.8460362e-09 -4.0285134e-09 5.9157537e-09 9.6508683e-09 -329.57465 0 786428 -329.57465 -329.57465 -1.9769517e-09 -2.0780937e-09 -1.3306427e-09 -2.5221187e-09 -329.57465 0 Loop time of 0.660202 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574421733 -329.574645129 -329.574645129 Force two-norm initial, final = 0.244815 5.09456e-12 Force max component initial, final = 0.235768 3.13399e-12 Final line search alpha, max atom move = 1 3.13399e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56509 | 0.56509 | 0.56509 | 0.0 | 85.59 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 1.74 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.03 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.06259 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 786428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786428 -329.57348 -329.57348 5.9190359 2.8612615 -0.48790849 15.383755 -329.57348 0 786500 -329.57349 -329.57349 0.11068198 -0.60939211 -0.25931762 1.2007557 -329.57349 0 786600 -329.57349 -329.57349 0.19308546 0.15228205 0.15143612 0.27553823 -329.57349 0 786700 -329.57349 -329.57349 -0.047037909 -0.136872 -0.059994796 0.055753073 -329.57349 0 786800 -329.57349 -329.57349 -0.17638472 -0.35565318 -0.026577245 -0.14692372 -329.57349 0 786900 -329.57349 -329.57349 -0.00074809209 4.2868116e-05 0.0037143077 -0.0060014521 -329.57349 0 787000 -329.57349 -329.57349 -2.1937171e-05 -2.2679237e-05 -1.7159339e-05 -2.5972937e-05 -329.57349 0 787100 -329.57349 -329.57349 -1.0160347e-07 -3.9424613e-07 2.6614065e-08 6.2821664e-08 -329.57349 0 787122 -329.57349 -329.57349 -6.7520118e-08 7.819665e-07 1.3960253e-07 -1.1241294e-06 -329.57349 0 Loop time of 0.646202 on 1 procs for 694 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 = -329.573477616 -329.57349302 -329.57349302 Force two-norm initial, final = 0.0255041 1.7296e-09 Force max component initial, final = 0.0191171 1.39693e-09 Final line search alpha, max atom move = 1 1.39693e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52568 | 0.52568 | 0.52568 | 0.0 | 81.35 Neigh | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 0.78 Comm | 0.050685 | 0.050685 | 0.050685 | 0.0 | 7.84 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.11 Other | | 0.06398 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787122 -329.58462 -329.58462 -58.554891 -13.191314 -7.6269404 -154.84642 -329.58462 0 787200 -329.58478 -329.58478 2.9042383 2.1857966 2.9706328 3.5562853 -329.58478 0 787300 -329.58478 -329.58478 -0.21273816 -0.41484366 0.088620372 -0.31199118 -329.58478 0 787400 -329.58478 -329.58478 0.48793216 0.72933913 0.55497844 0.17947892 -329.58478 0 787500 -329.58478 -329.58478 -0.044748301 -0.03651059 -0.051373082 -0.046361231 -329.58478 0 787600 -329.58478 -329.58478 -0.00043914296 -0.0064286313 0.0019994729 0.0031117296 -329.58478 0 787688 -329.58478 -329.58478 0.00017689089 0.00025824714 7.9091437e-05 0.00019333408 -329.58478 0 Loop time of 0.820014 on 1 procs for 566 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.58461972 -329.584777396 -329.584777396 Force two-norm initial, final = 0.200185 4.13204e-07 Force max component initial, final = 0.192426 3.20904e-07 Final line search alpha, max atom move = 1 3.20904e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62206 | 0.62206 | 0.62206 | 0.0 | 75.86 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 3.77 Comm | 0.046012 | 0.046012 | 0.046012 | 0.0 | 5.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.07 Other | | 0.1204 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 787688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787688 -329.60744 -329.60744 -109.56632 -2.3222283 -15.217583 -311.15915 -329.60744 0 787700 -329.60798 -329.60798 38.60172 -21.575808 97.659327 39.721641 -329.60798 0 787800 -329.60805 -329.60805 -0.57486604 0.79347469 -1.8114855 -0.70658728 -329.60805 0 787900 -329.60805 -329.60805 -0.51803584 -1.0560841 -0.31243903 -0.18558441 -329.60805 0 788000 -329.60805 -329.60805 0.27876943 0.46769218 0.34974426 0.018871857 -329.60805 0 788100 -329.60805 -329.60805 0.0007608897 -0.013473079 0.010248887 0.0055068611 -329.60805 0 788196 -329.60805 -329.60805 0.0055391953 0.0025342795 0.0079933499 0.0060899566 -329.60805 0 Loop time of 0.431143 on 1 procs for 508 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 = -329.60744289 -329.608051511 -329.608051511 Force two-norm initial, final = 0.400123 1.29026e-05 Force max component initial, final = 0.386652 9.9317e-06 Final line search alpha, max atom move = 1 9.9317e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35334 | 0.35334 | 0.35334 | 0.0 | 81.95 Neigh | 0.022011 | 0.022011 | 0.022011 | 0.0 | 5.11 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.18 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.04151 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 788196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788196 -329.64121 -329.64121 -151.0969 26.481457 -22.799999 -456.97215 -329.64121 0 788200 -329.64165 -329.64165 -391.38413 -643.55909 -433.26611 -97.327202 -329.64165 0 788300 -329.64253 -329.64253 -0.27862215 -0.26406266 -0.51812073 -0.053683046 -329.64253 0 788400 -329.64253 -329.64253 0.082136399 -0.1801477 -0.11812047 0.54467737 -329.64253 0 788500 -329.64253 -329.64253 0.011638747 0.0089845955 0.0057683627 0.020163284 -329.64253 0 788600 -329.64253 -329.64253 -0.000270026 -0.00071457338 0.00015446805 -0.00024997267 -329.64253 0 788700 -329.64253 -329.64253 -1.4751768e-06 -1.4847912e-06 -1.5882844e-06 -1.3524549e-06 -329.64253 0 788762 -329.64253 -329.64253 1.9254799e-09 -7.0409475e-09 -3.2578423e-08 4.539581e-08 -329.64253 0 Loop time of 0.478998 on 1 procs for 566 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.641207324 -329.642533752 -329.642533752 Force two-norm initial, final = 0.588334 7.03122e-11 Force max component initial, final = 0.567782 5.64056e-11 Final line search alpha, max atom move = 1 5.64056e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39951 | 0.39951 | 0.39951 | 0.0 | 83.41 Neigh | 0.02033 | 0.02033 | 0.02033 | 0.0 | 4.24 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 3.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.11 Other | | 0.04405 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 55 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 : 788762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788762 -329.68528 -329.68528 -194.13392 47.590803 -28.901278 -601.0913 -329.68528 0 788800 -329.68751 -329.68751 6.633145 7.3713095 7.2043591 5.3237665 -329.68751 0 788900 -329.68761 -329.68761 1.2301589 2.0452114 2.8836897 -1.2384244 -329.68761 0 789000 -329.68761 -329.68761 1.0569854 1.4651693 1.7580709 -0.0522839 -329.68761 0 789100 -329.68761 -329.68761 0.7210882 0.33453966 0.69588505 1.1328399 -329.68761 0 789200 -329.68761 -329.68761 0.0030786545 -0.017502567 0.017705192 0.0090333381 -329.68761 0 789300 -329.68761 -329.68761 -0.0065946954 -0.0045060575 -0.0058993352 -0.0093786934 -329.68761 0 789400 -329.68761 -329.68761 -6.9234082e-06 7.3244752e-06 -1.9961089e-05 -8.1336106e-06 -329.68761 0 Loop time of 0.513641 on 1 procs for 638 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 = -329.685275809 -329.687609331 -329.687609331 Force two-norm initial, final = 0.774564 5.5462e-08 Force max component initial, final = 0.74674 2.47941e-08 Final line search alpha, max atom move = 1 2.47941e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 82.29 Neigh | 0.025955 | 0.025955 | 0.025955 | 0.0 | 5.05 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 3.15 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.04811 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789400 -329.73947 -329.73947 -242.82195 50.763678 -32.439309 -746.79021 -329.73947 0 789500 -329.74312 -329.74312 -1.1840075 1.1392832 -1.8035191 -2.8877867 -329.74312 0 789600 -329.74313 -329.74313 -0.75360668 0.79803207 -1.0003827 -2.0584694 -329.74313 0 789700 -329.74313 -329.74313 -0.23258196 -0.80501814 -0.38470052 0.49197277 -329.74313 0 789800 -329.74313 -329.74313 0.098789936 0.51813738 -0.81818877 0.5964212 -329.74313 0 789900 -329.74313 -329.74313 -0.0060485658 -0.017533426 0.011974069 -0.012586341 -329.74313 0 790000 -329.74313 -329.74313 1.3238524e-05 -0.0010709159 0.00013229296 0.00097833853 -329.74313 0 790034 -329.74313 -329.74313 0.0079912518 0.0061891545 0.0089052448 0.0088793562 -329.74313 0 Loop time of 0.558493 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 = -329.739466234 -329.743133491 -329.743133491 Force two-norm initial, final = 0.960916 1.7715e-05 Force max component initial, final = 0.92757 1.10588e-05 Final line search alpha, max atom move = 1 1.10588e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45146 | 0.45146 | 0.45146 | 0.0 | 80.84 Neigh | 0.034472 | 0.034472 | 0.034472 | 0.0 | 6.17 Comm | 0.017913 | 0.017913 | 0.017913 | 0.0 | 3.21 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.14 Other | | 0.05376 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 790034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790034 -329.80406 -329.80406 -295.67516 37.722796 -34.018945 -890.72933 -329.80406 0 790100 -329.80929 -329.80929 8.938169 13.377747 -1.4581093 14.894869 -329.80929 0 790200 -329.80939 -329.80939 -3.7666631 -1.4970289 -6.008387 -3.7945734 -329.80939 0 790300 -329.80939 -329.80939 0.36589234 -0.64921324 0.10352479 1.6433655 -329.80939 0 790400 -329.80939 -329.80939 0.61246362 4.2056373 -1.8683646 -0.49988183 -329.80939 0 790500 -329.80939 -329.80939 0.0093181003 0.05182738 -0.0083305779 -0.015542501 -329.80939 0 790600 -329.80939 -329.80939 0.010950845 0.039123047 -0.066987208 0.060716698 -329.80939 0 790700 -329.80939 -329.80939 0.00084606795 0.001217209 0.0021229546 -0.00080195974 -329.80939 0 790736 -329.80939 -329.80939 0.00074217136 0.0018816007 -0.00062337837 0.00096829173 -329.80939 0 Loop time of 0.59752 on 1 procs for 702 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 = -329.804063566 -329.809389474 -329.809389474 Force two-norm initial, final = 1.14392 2.9554e-06 Force max component initial, final = 1.10609 2.33554e-06 Final line search alpha, max atom move = 1 2.33554e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47871 | 0.47871 | 0.47871 | 0.0 | 80.12 Neigh | 0.043732 | 0.043732 | 0.043732 | 0.0 | 7.32 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.11 Other | | 0.05481 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790736 -329.8796 -329.8796 -348.61715 11.720268 -35.134358 -1022.4374 -329.8796 0 790800 -329.88665 -329.88665 -7.0399656 6.3723767 10.697436 -38.189709 -329.88665 0 790900 -329.8868 -329.8868 -0.28771033 -3.1184346 -4.1728527 6.4281563 -329.8868 0 791000 -329.88681 -329.88681 1.4443095 0.80903902 3.7456624 -0.22177296 -329.88681 0 791100 -329.88681 -329.88681 0.14390122 -0.2556517 0.26991842 0.41743695 -329.88681 0 791200 -329.88681 -329.88681 0.0045241967 0.0038777049 0.03032415 -0.020629265 -329.88681 0 791300 -329.88681 -329.88681 0.012623451 0.012379627 0.012140757 0.013349969 -329.88681 0 791400 -329.88681 -329.88681 -4.8030233e-06 1.9488925e-06 -2.4811003e-05 8.4530402e-06 -329.88681 0 791500 -329.88681 -329.88681 5.5162827e-07 6.0255782e-07 5.0697937e-07 5.4534763e-07 -329.88681 0 791591 -329.88681 -329.88681 2.0509917e-08 4.7452337e-08 -1.6579062e-08 3.0656476e-08 -329.88681 0 Loop time of 0.73848 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 = -329.879595299 -329.886807117 -329.886807117 Force two-norm initial, final = 1.3119 7.51678e-11 Force max component initial, final = 1.26928 5.88798e-11 Final line search alpha, max atom move = 1 5.88798e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59384 | 0.59384 | 0.59384 | 0.0 | 80.41 Neigh | 0.051189 | 0.051189 | 0.051189 | 0.0 | 6.93 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 3.20 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.12 Other | | 0.06876 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791591 -329.96624 -329.96624 -393.18973 -19.981687 -34.773444 -1124.8141 -329.96624 0 791600 -329.97337 -329.97337 -127.64108 -39.766755 -251.73225 -91.424226 -329.97337 0 791700 -329.97529 -329.97529 -30.297404 -11.750493 -48.833986 -30.307734 -329.97529 0 791800 -329.97531 -329.97531 0.29088094 0.62528978 0.3279273 -0.080574248 -329.97531 0 791900 -329.97531 -329.97531 0.077720059 0.13892864 0.1468966 -0.052665064 -329.97531 0 792000 -329.97531 -329.97531 0.00066157053 0.0024626227 -0.0033162252 0.0028383141 -329.97531 0 792100 -329.97531 -329.97531 0.00029593411 0.00051717714 0.0006327624 -0.0002621372 -329.97531 0 792200 -329.97531 -329.97531 6.5010238e-06 1.6271528e-06 7.8043123e-06 1.0071606e-05 -329.97531 0 792300 -329.97531 -329.97531 2.0132235e-08 6.2760291e-09 3.1372615e-08 2.274806e-08 -329.97531 0 792306 -329.97531 -329.97531 2.1586374e-08 2.6407883e-08 1.194758e-08 2.6403658e-08 -329.97531 0 Loop time of 0.645513 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 = -329.966238573 -329.975308252 -329.975308252 Force two-norm initial, final = 1.44435 5.12865e-11 Force max component initial, final = 1.39591 3.27725e-11 Final line search alpha, max atom move = 1 3.27725e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51596 | 0.51596 | 0.51596 | 0.0 | 79.93 Neigh | 0.046322 | 0.046322 | 0.046322 | 0.0 | 7.18 Comm | 0.02091 | 0.02091 | 0.02091 | 0.0 | 3.24 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.06143 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 115 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 : 792306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792306 -330.06274 -330.06274 -419.27539 -47.12217 -27.361837 -1183.3422 -330.06274 0 792400 -330.07324 -330.07324 -1.8447866 -0.65003671 -4.6062165 -0.27810653 -330.07324 0 792500 -330.0733 -330.0733 6.2451056 3.0985169 7.9918951 7.6449047 -330.0733 0 792600 -330.0733 -330.0733 -0.5719597 0.15142152 -1.2941909 -0.57310976 -330.0733 0 792700 -330.0733 -330.0733 -0.49986558 -1.0880245 0.018544881 -0.43011711 -330.0733 0 792800 -330.0733 -330.0733 0.00054189745 0.039674049 0.026331314 -0.064379671 -330.0733 0 792900 -330.0733 -330.0733 -0.0011933184 -0.0020709818 -0.0011746759 -0.00033429752 -330.0733 0 793000 -330.0733 -330.0733 -0.001724945 -0.0018350599 -0.0015030538 -0.0018367214 -330.0733 0 793089 -330.0733 -330.0733 -1.1163029e-07 -5.2341239e-07 -2.0711675e-08 2.092332e-07 -330.0733 0 Loop time of 0.705319 on 1 procs for 783 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.062738889 -330.073299903 -330.073299903 Force two-norm initial, final = 1.52231 1.08141e-08 Force max component initial, final = 1.468 2.36082e-09 Final line search alpha, max atom move = 0.5 1.18041e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56504 | 0.56504 | 0.56504 | 0.0 | 80.11 Neigh | 0.040354 | 0.040354 | 0.040354 | 0.0 | 5.72 Comm | 0.022136 | 0.022136 | 0.022136 | 0.0 | 3.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.07687 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 793089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793089 -330.16555 -330.16555 -423.36645 -68.704235 -7.8137077 -1193.5814 -330.16555 0 793100 -330.17569 -330.17569 189.80926 261.68617 247.97468 59.766923 -330.17569 0 793200 -330.17691 -330.17691 9.5168664 12.665682 5.1897719 10.695146 -330.17691 0 793300 -330.17697 -330.17697 0.31282006 -1.9410368 -1.0768189 3.9563159 -330.17697 0 793400 -330.17697 -330.17697 0.01384862 -0.016720575 -0.039427148 0.097693584 -330.17697 0 793500 -330.17697 -330.17697 -0.014933357 -0.023358512 0.002340637 -0.023782195 -330.17697 0 793600 -330.17697 -330.17697 -6.3431325e-05 -6.4088247e-05 -6.2509775e-05 -6.3695953e-05 -330.17697 0 793700 -330.17697 -330.17697 3.7924731e-07 -3.8011292e-07 1.1497624e-06 3.6809241e-07 -330.17697 0 793800 -330.17697 -330.17697 8.0765303e-08 1.2024816e-07 8.1405737e-08 4.0642008e-08 -330.17697 0 793883 -330.17697 -330.17697 -1.1022271e-08 -9.3148173e-09 -1.2005058e-08 -1.1746938e-08 -330.17697 0 Loop time of 0.797735 on 1 procs for 794 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 = -330.165551838 -330.176971182 -330.176971182 Force two-norm initial, final = 1.53898 2.63949e-11 Force max component initial, final = 1.48015 1.48816e-11 Final line search alpha, max atom move = 1 1.48816e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63429 | 0.63429 | 0.63429 | 0.0 | 79.51 Neigh | 0.066308 | 0.066308 | 0.066308 | 0.0 | 8.31 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 2.80 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.10 Other | | 0.07383 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793883 -330.26888 -330.26888 -407.00316 -93.159718 24.019627 -1151.8694 -330.26888 0 793900 -330.27939 -330.27939 -185.91844 -50.274999 -437.52794 -69.952379 -330.27939 0 794000 -330.28027 -330.28027 2.0328965 2.3696925 1.8536549 1.875342 -330.28027 0 794100 -330.28028 -330.28028 2.8722602 1.3137048 2.9619836 4.341092 -330.28028 0 794200 -330.28029 -330.28029 0.69242196 0.90315781 -2.2069114 3.3810194 -330.28029 0 794300 -330.28029 -330.28029 -0.2792256 -0.33148826 -0.095973828 -0.41021471 -330.28029 0 794400 -330.28029 -330.28029 -0.013493572 0.016114027 -0.033195471 -0.023399271 -330.28029 0 794500 -330.28029 -330.28029 -0.0031180623 -0.027586265 -0.0073896484 0.025621726 -330.28029 0 794600 -330.28029 -330.28029 -1.3600998e-05 -8.7001541e-05 5.2413315e-05 -6.2147688e-06 -330.28029 0 794700 -330.28029 -330.28029 1.1043565e-09 2.8881754e-08 -2.0079414e-08 -5.4892706e-09 -330.28029 0 794796 -330.28029 -330.28029 4.0066657e-09 6.0742364e-09 2.3785272e-09 3.5672336e-09 -330.28029 0 Loop time of 1.0788 on 1 procs for 913 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 = -330.268875382 -330.280286437 -330.280286437 Force two-norm initial, final = 1.49007 1.27017e-11 Force max component initial, final = 1.4279 7.52571e-12 Final line search alpha, max atom move = 1 7.52571e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86662 | 0.86662 | 0.86662 | 0.0 | 80.33 Neigh | 0.044945 | 0.044945 | 0.044945 | 0.0 | 4.17 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 2.04 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.1442 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 794796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794796 -330.36521 -330.36521 -370.16548 -127.81357 63.212483 -1045.8954 -330.36521 0 794800 -330.36847 -330.36847 -1007.6671 -1090.1631 -1808.4727 -124.3655 -330.36847 0 794900 -330.37546 -330.37546 3.9757644 3.2833602 3.3442892 5.2996439 -330.37546 0 795000 -330.37547 -330.37547 0.032976429 -0.090252163 0.13477976 0.054401692 -330.37547 0 795100 -330.37547 -330.37547 -0.18329375 -0.1581396 -0.14415318 -0.24758846 -330.37547 0 795200 -330.37547 -330.37547 0.00056014845 -0.0029483818 -0.0023556961 0.0069845232 -330.37547 0 795300 -330.37547 -330.37547 -3.0180181e-05 -0.00011083367 -0.0001171778 0.00013747093 -330.37547 0 795400 -330.37547 -330.37547 3.6064881e-05 3.357862e-05 7.1938442e-05 2.6775814e-06 -330.37547 0 795404 -330.37547 -330.37547 -1.2837861e-05 2.1723379e-06 -2.2417762e-05 -1.826816e-05 -330.37547 0 Loop time of 0.710464 on 1 procs for 608 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365206631 -330.375466797 -330.375466797 Force two-norm initial, final = 1.36218 3.67803e-08 Force max component initial, final = 1.29609 2.77685e-08 Final line search alpha, max atom move = 1 2.77685e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57431 | 0.57431 | 0.57431 | 0.0 | 80.84 Neigh | 0.025566 | 0.025566 | 0.025566 | 0.0 | 3.60 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 3.76 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.08326 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 73 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 : 795404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795404 -330.44622 -330.44622 -304.63456 -165.9501 104.46511 -852.41868 -330.44622 0 795500 -330.45385 -330.45385 9.6477429 7.1063346 7.6475891 14.189305 -330.45385 0 795600 -330.45392 -330.45392 -0.37807061 0.22839066 -0.8482177 -0.51438479 -330.45392 0 795700 -330.45392 -330.45392 -0.057281397 -0.0638367 0.028939751 -0.13694724 -330.45392 0 795800 -330.45392 -330.45392 -0.48225296 -0.48061777 -0.83576973 -0.13037139 -330.45392 0 795850 -330.45392 -330.45392 0.00038109406 0.014836569 0.0056566759 -0.019349963 -330.45392 0 Loop time of 0.392383 on 1 procs for 446 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.44621736 -330.453917716 -330.453917716 Force two-norm initial, final = 1.12907 4.39644e-05 Force max component initial, final = 1.05602 2.39786e-05 Final line search alpha, max atom move = 1 2.39786e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28825 | 0.28825 | 0.28825 | 0.0 | 73.46 Neigh | 0.045381 | 0.045381 | 0.045381 | 0.0 | 11.57 Comm | 0.011537 | 0.011537 | 0.011537 | 0.0 | 2.94 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.11 Other | | 0.04673 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795850 -330.5043 -330.5043 -196.33125 -183.06903 145.39267 -551.31738 -330.5043 0 795900 -330.50801 -330.50801 -32.449695 -75.075057 -4.0792378 -18.19479 -330.50801 0 796000 -330.50814 -330.50814 -1.652175 1.1397029 -0.86729291 -5.2289351 -330.50814 0 796100 -330.50814 -330.50814 -0.42932892 0.12842574 -0.91168857 -0.50472391 -330.50814 0 796200 -330.50814 -330.50814 -0.026071689 -0.12462526 -0.010347364 0.056757559 -330.50814 0 796300 -330.50814 -330.50814 0.19636608 0.18945625 0.16072642 0.23891556 -330.50814 0 796400 -330.50814 -330.50814 0.050640516 0.02788405 0.054055452 0.069982047 -330.50814 0 796500 -330.50814 -330.50814 0.15562883 0.16611575 0.19731133 0.10345941 -330.50814 0 796600 -330.50814 -330.50814 0.36349423 0.22301666 0.74890263 0.11856341 -330.50814 0 796700 -330.50814 -330.50814 -5.4324935e-05 0.00041630892 3.6055147e-05 -0.00061533887 -330.50814 0 796800 -330.50814 -330.50814 -5.0204873e-07 -1.2739122e-05 -3.2439504e-07 1.1557371e-05 -330.50814 0 796900 -330.50814 -330.50814 6.5951297e-06 5.1983185e-06 1.0931884e-05 3.6551862e-06 -330.50814 0 797000 -330.50814 -330.50814 -2.2029087e-08 -5.178333e-08 -1.0689051e-08 -3.6148795e-09 -330.50814 0 797066 -330.50814 -330.50814 8.9098607e-10 -1.3043194e-10 1.3306339e-09 1.4727563e-09 -330.50814 0 Loop time of 0.933225 on 1 procs for 1216 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 = -330.504295375 -330.508143731 -330.508143731 Force two-norm initial, final = 0.771496 5.57954e-12 Force max component initial, final = 0.682821 1.82446e-12 Final line search alpha, max atom move = 1 1.82446e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78967 | 0.78967 | 0.78967 | 0.0 | 84.62 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 2.90 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 3.02 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.12 Other | | 0.08691 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 797066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797066 -330.53512 -330.53512 -72.777166 -179.00576 181.55948 -220.88521 -330.53512 0 797100 -330.53585 -330.53585 6.9019045 15.398127 44.038133 -38.730547 -330.53585 0 797200 -330.53589 -330.53589 -0.49089395 -0.84014494 -0.6558487 0.023311789 -330.53589 0 797300 -330.53589 -330.53589 0.25054608 0.75770338 -0.93346601 0.92740086 -330.53589 0 797400 -330.53589 -330.53589 0.34309824 0.60818648 0.16175808 0.25935016 -330.53589 0 797500 -330.53589 -330.53589 0.21256005 -0.27550073 0.89972657 0.013454314 -330.53589 0 797600 -330.53589 -330.53589 0.20643749 0.12813382 0.19368507 0.29749359 -330.53589 0 797700 -330.53589 -330.53589 0.18726866 0.18418136 0.41410073 -0.036476116 -330.53589 0 797800 -330.53589 -330.53589 -0.0071881305 0.0078777073 -0.0080956675 -0.021346431 -330.53589 0 797900 -330.53589 -330.53589 -7.5846911e-05 -0.0012343986 0.00077147672 0.00023538113 -330.53589 0 797937 -330.53589 -330.53589 0.0029239035 0.0024864654 0.0044048815 0.0018803635 -330.53589 0 Loop time of 1.24481 on 1 procs for 871 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.535117964 -330.53588703 -330.53588703 Force two-norm initial, final = 0.427708 6.70886e-06 Force max component initial, final = 0.273521 5.45256e-06 Final line search alpha, max atom move = 1 5.45256e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 86.78 Neigh | 0.036083 | 0.036083 | 0.036083 | 0.0 | 2.90 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 1.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.105 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797937 -330.5401 -330.5401 -2.6905946 -199.41639 206.63999 -15.295393 -330.5401 0 798000 -330.54019 -330.54019 0.48959747 -0.16117791 1.2537155 0.3762548 -330.54019 0 798100 -330.54019 -330.54019 0.27690449 0.81476032 1.0768974 -1.0609442 -330.54019 0 798200 -330.54019 -330.54019 -0.5239322 -0.18162675 -0.86834869 -0.52182117 -330.54019 0 798300 -330.54019 -330.54019 -0.041731143 -0.044567721 -0.052620098 -0.028005611 -330.54019 0 798400 -330.54019 -330.54019 0.00079371195 -0.0017859546 0.0064632452 -0.0022961547 -330.54019 0 798500 -330.54019 -330.54019 0.0015561846 0.0017957552 0.0031118993 -0.00023910059 -330.54019 0 798600 -330.54019 -330.54019 2.6856821e-05 -0.00027230995 0.00095734684 -0.00060446643 -330.54019 0 798700 -330.54019 -330.54019 1.2337795e-08 -3.6799694e-08 7.9153191e-08 -5.3401107e-09 -330.54019 0 798757 -330.54019 -330.54019 -1.8748102e-08 -2.4069855e-08 -1.3388604e-08 -1.8785846e-08 -330.54019 0 Loop time of 0.979192 on 1 procs for 820 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.540096172 -330.540194944 -330.540194944 Force two-norm initial, final = 0.356563 4.50869e-11 Force max component initial, final = 0.255863 2.98115e-11 Final line search alpha, max atom move = 1 2.98115e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84884 | 0.84884 | 0.84884 | 0.0 | 86.69 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 1.30 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 2.19 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.09515 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 798757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798757 -330.52468 -330.52468 59.48712 -217.26357 231.3237 164.40124 -330.52468 0 798800 -330.52507 -330.52507 4.1408997 7.9908102 4.647064 -0.21517503 -330.52507 0 798900 -330.52508 -330.52508 0.51595984 0.91231789 -0.66515641 1.3007181 -330.52508 0 799000 -330.52508 -330.52508 4.1381547 2.4850552 0.47093275 9.4584761 -330.52508 0 799100 -330.52508 -330.52508 1.0264478 1.4706007 0.31553049 1.2932122 -330.52508 0 799200 -330.52508 -330.52508 0.030018796 0.040724263 0.018748426 0.030583698 -330.52508 0 799300 -330.52508 -330.52508 0.016478868 0.016478572 0.015205309 0.017752722 -330.52508 0 799400 -330.52508 -330.52508 0.0019938111 -0.00028853201 -0.0005879834 0.0068579487 -330.52508 0 799500 -330.52508 -330.52508 -1.7080393e-07 2.252687e-05 -2.1428021e-05 -1.6112606e-06 -330.52508 0 799600 -330.52508 -330.52508 2.9961548e-08 1.6004494e-08 3.4388734e-08 3.9491414e-08 -330.52508 0 799619 -330.52508 -330.52508 -2.180776e-10 -1.2893764e-09 -1.9772513e-09 2.6123949e-09 -330.52508 0 Loop time of 0.790622 on 1 procs for 862 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524684303 -330.525082902 -330.525082902 Force two-norm initial, final = 0.447584 7.95331e-12 Force max component initial, final = 0.286425 3.23446e-12 Final line search alpha, max atom move = 1 3.23446e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69741 | 0.69741 | 0.69741 | 0.0 | 88.21 Neigh | 0.0051734 | 0.0051734 | 0.0051734 | 0.0 | 0.65 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 2.56 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.11 Other | | 0.06675 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 799619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799619 -330.49468 -330.49468 116.80228 -219.46846 246.7461 323.12919 -330.49468 0 799700 -330.49578 -330.49578 -0.81472136 1.3554935 -3.6762357 -0.12342193 -330.49578 0 799800 -330.49579 -330.49579 0.039057264 -0.29977915 -0.19131041 0.60826136 -330.49579 0 799900 -330.49579 -330.49579 -0.39187141 -0.38110658 -0.39598791 -0.39851973 -330.49579 0 800000 -330.49579 -330.49579 -0.00061246538 0.16696195 -0.1250136 -0.04378574 -330.49579 0 800100 -330.49579 -330.49579 -0.0074157492 -0.01090117 -0.0051735532 -0.0061725242 -330.49579 0 800200 -330.49579 -330.49579 6.2677594e-05 -0.00022301951 -0.00011532196 0.00052637425 -330.49579 0 800300 -330.49579 -330.49579 4.0116417e-06 6.3425254e-06 1.1661308e-05 -5.9689084e-06 -330.49579 0 800400 -330.49579 -330.49579 -7.5763376e-09 6.970563e-08 -6.7444452e-08 -2.4990192e-08 -330.49579 0 800490 -330.49579 -330.49579 2.0073612e-09 3.016194e-09 8.6887388e-09 -5.6828493e-09 -330.49579 0 Loop time of 0.740768 on 1 procs for 871 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 = -330.494684854 -330.495787641 -330.495787641 Force two-norm initial, final = 0.585709 1.6739e-11 Force max component initial, final = 0.400117 1.07573e-11 Final line search alpha, max atom move = 1 1.07573e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62384 | 0.62384 | 0.62384 | 0.0 | 84.22 Neigh | 0.017444 | 0.017444 | 0.017444 | 0.0 | 2.35 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 3.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.0758 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 800490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800490 -330.45691 -330.45691 139.66277 -208.19167 234.60908 392.57091 -330.45691 0 800500 -330.45821 -330.45821 126.51897 155.59736 67.441187 156.51837 -330.45821 0 800600 -330.45839 -330.45839 -4.7211767 -8.1818564 -3.6065188 -2.375155 -330.45839 0 800700 -330.45839 -330.45839 -0.39693907 0.050928863 -0.33160499 -0.91014109 -330.45839 0 800800 -330.45839 -330.45839 -0.39351699 -0.88815274 0.066745176 -0.35914342 -330.45839 0 800900 -330.45839 -330.45839 0.019994946 -0.030283245 0.10174349 -0.011475407 -330.45839 0 800988 -330.45839 -330.45839 0.0052050218 0.007250623 0.00037102738 0.0079934149 -330.45839 0 Loop time of 0.693301 on 1 procs for 498 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456912823 -330.458393837 -330.458393837 Force two-norm initial, final = 0.640393 1.34079e-05 Force max component initial, final = 0.486145 9.89742e-06 Final line search alpha, max atom move = 1 9.89742e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6008 | 0.6008 | 0.6008 | 0.0 | 86.66 Neigh | 0.020132 | 0.020132 | 0.020132 | 0.0 | 2.90 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 1.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.05805 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 800988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800988 -330.41718 -330.41718 139.47718 -177.34437 204.19766 391.57824 -330.41718 0 801000 -330.41844 -330.41844 -9.0964065 -13.3935 -3.7397774 -10.155942 -330.41844 0 801100 -330.41859 -330.41859 3.0021831 2.4511631 3.3918047 3.1635814 -330.41859 0 801200 -330.41859 -330.41859 -0.10961673 0.13190417 -0.27228252 -0.18847183 -330.41859 0 801300 -330.41859 -330.41859 -0.086222183 0.053134399 -0.21785189 -0.09394906 -330.41859 0 801400 -330.41859 -330.41859 -0.0025239245 -0.015471659 -0.036946467 0.044846353 -330.41859 0 801407 -330.41859 -330.41859 0.019746571 0.022195704 0.023895456 0.013148555 -330.41859 0 Loop time of 0.53113 on 1 procs for 419 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417176949 -330.418590411 -330.418590411 Force two-norm initial, final = 0.608345 4.40358e-05 Force max component initial, final = 0.484962 2.9593e-05 Final line search alpha, max atom move = 1 2.9593e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42546 | 0.42546 | 0.42546 | 0.0 | 80.11 Neigh | 0.057399 | 0.057399 | 0.057399 | 0.0 | 10.81 Comm | 0.011574 | 0.011574 | 0.011574 | 0.0 | 2.18 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.08 Other | | 0.03616 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 801407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801407 -330.38013 -330.38013 130.13915 -120.07822 165.05953 345.43614 -330.38013 0 801500 -330.38122 -330.38122 -1.2600703 5.7304427 -0.73851206 -8.7721417 -330.38122 0 801600 -330.38122 -330.38122 -0.19632503 -0.5975912 -0.017863108 0.026479212 -330.38122 0 801700 -330.38122 -330.38122 -0.23512979 0.43983687 -0.77992664 -0.36529961 -330.38122 0 801800 -330.38122 -330.38122 0.065542723 0.065268381 0.053734063 0.077625727 -330.38122 0 801900 -330.38122 -330.38122 0.00117406 0.0025624541 -0.0020518457 0.0030115716 -330.38122 0 802000 -330.38122 -330.38122 0.0001707649 0.00071752448 0.00093376859 -0.0011389984 -330.38122 0 802002 -330.38122 -330.38122 0.0040462672 0.0030213438 0.0027576444 0.0063598132 -330.38122 0 Loop time of 0.571689 on 1 procs for 595 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38013005 -330.38121616 -330.38121616 Force two-norm initial, final = 0.514629 9.63322e-06 Force max component initial, final = 0.427857 7.87655e-06 Final line search alpha, max atom move = 1 7.87655e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48624 | 0.48624 | 0.48624 | 0.0 | 85.05 Neigh | 0.01949 | 0.01949 | 0.01949 | 0.0 | 3.41 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 2.50 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.05102 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 802002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802002 -330.34964 -330.34964 115.97972 -43.487653 121.63845 269.78838 -330.34964 0 802100 -330.35032 -330.35032 -0.17192537 0.82740032 -0.67705045 -0.66612599 -330.35032 0 802200 -330.35032 -330.35032 -0.59134146 -0.56721707 -0.11631644 -1.0904909 -330.35032 0 802300 -330.35032 -330.35032 -0.37465948 -0.1201927 -0.72928614 -0.27449959 -330.35032 0 802400 -330.35032 -330.35032 0.12287222 0.13401023 0.25440491 -0.019798477 -330.35032 0 802500 -330.35032 -330.35032 0.0070349259 0.042221267 0.0037648631 -0.024881352 -330.35032 0 802600 -330.35032 -330.35032 -0.0021287928 -0.0019443387 -0.002025806 -0.0024162337 -330.35032 0 802700 -330.35032 -330.35032 -2.4979643e-05 -0.00014862031 -2.7681067e-05 0.00010136245 -330.35032 0 802800 -330.35032 -330.35032 2.9868878e-08 -4.3503305e-08 8.1544422e-08 5.1565515e-08 -330.35032 0 802831 -330.35032 -330.35032 1.3518752e-08 1.2568581e-08 1.235422e-08 1.5633456e-08 -330.35032 0 Loop time of 0.667751 on 1 procs for 829 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 = -330.349643464 -330.350318712 -330.350318712 Force two-norm initial, final = 0.385486 3.26401e-11 Force max component initial, final = 0.334191 1.93646e-11 Final line search alpha, max atom move = 1 1.93646e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54747 | 0.54747 | 0.54747 | 0.0 | 81.99 Neigh | 0.033723 | 0.033723 | 0.033723 | 0.0 | 5.05 Comm | 0.018029 | 0.018029 | 0.018029 | 0.0 | 2.70 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.10 Other | | 0.06769 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 802831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802831 -330.32863 -330.32863 85.238489 13.032462 73.725707 168.9573 -330.32863 0 802900 -330.32892 -330.32892 -0.61823833 3.0290581 -1.8441341 -3.039639 -330.32892 0 803000 -330.32892 -330.32892 -0.31471621 0.31462323 -0.80694552 -0.45182633 -330.32892 0 803100 -330.32892 -330.32892 -0.23900406 -0.060612376 -0.38416245 -0.27223736 -330.32892 0 803200 -330.32892 -330.32892 -0.097688196 -0.23822701 0.12347899 -0.17831656 -330.32892 0 803300 -330.32892 -330.32892 0.013687468 0.015761607 0.010242299 0.015058499 -330.32892 0 803400 -330.32892 -330.32892 -0.00051090512 -0.0021817208 0.00017709588 0.00047190953 -330.32892 0 803500 -330.32892 -330.32892 -3.2863527e-05 -8.7606405e-05 0.00010043971 -0.00011142389 -330.32892 0 803600 -330.32892 -330.32892 -7.728789e-08 -7.924219e-08 -7.7577707e-08 -7.5043774e-08 -330.32892 0 803700 -330.32892 -330.32892 -6.7336046e-09 4.8742032e-09 -8.4286459e-09 -1.6646371e-08 -330.32892 0 803707 -330.32892 -330.32892 -2.1611018e-08 -3.1660808e-08 -1.2350629e-08 -2.0821617e-08 -330.32892 0 Loop time of 0.706234 on 1 procs for 876 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 = -330.328630516 -330.32892191 -330.32892191 Force two-norm initial, final = 0.239543 4.98643e-11 Force max component initial, final = 0.209308 3.92249e-11 Final line search alpha, max atom move = 1 3.92249e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 85.88 Neigh | 0.012054 | 0.012054 | 0.012054 | 0.0 | 1.71 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06565 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 803707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803707 -330.31858 -330.31858 26.400428 12.801984 20.64951 45.74979 -330.31858 0 803800 -330.31862 -330.31862 0.52977138 0.040566263 1.1664983 0.38224958 -330.31862 0 803900 -330.31862 -330.31862 0.50446615 0.83066737 0.78993539 -0.10720431 -330.31862 0 804000 -330.31862 -330.31862 0.33206146 0.044245865 0.14271487 0.80922364 -330.31862 0 804100 -330.31862 -330.31862 0.0010328916 -0.014273595 -0.0020502682 0.019422538 -330.31862 0 804188 -330.31862 -330.31862 6.0596934e-05 0.00069228637 0.00017326724 -0.00068376281 -330.31862 0 Loop time of 0.418285 on 1 procs for 481 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 = -330.318579048 -330.318623666 -330.318623666 Force two-norm initial, final = 0.0701979 1.7223e-06 Force max component initial, final = 0.0566798 8.57687e-07 Final line search alpha, max atom move = 1 8.57687e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34775 | 0.34775 | 0.34775 | 0.0 | 83.14 Neigh | 0.0097542 | 0.0097542 | 0.0097542 | 0.0 | 2.33 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 2.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.04892 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 804188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804188 -330.31983 -330.31983 -47.810271 -22.917757 -34.327253 -86.185802 -330.31983 0 804200 -330.31987 -330.31987 -8.3348121 8.7356672 -22.020817 -11.719287 -330.31987 0 804300 -330.31988 -330.31988 1.2910164 0.3280499 1.5073011 2.0376981 -330.31988 0 804400 -330.31988 -330.31988 0.035438346 -0.85023666 0.012916522 0.94363517 -330.31988 0 804500 -330.31988 -330.31988 -0.11154453 -0.24115332 -0.02918216 -0.064298124 -330.31988 0 804600 -330.31988 -330.31988 -0.0031708186 0.020834978 0.063896881 -0.094244316 -330.31988 0 804640 -330.31988 -330.31988 0.064467664 0.046218997 0.067982486 0.07920151 -330.31988 0 Loop time of 0.449434 on 1 procs for 452 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.319827961 -330.319881725 -330.319881725 Force two-norm initial, final = 0.121263 0.000143359 Force max component initial, final = 0.106779 9.81254e-05 Final line search alpha, max atom move = 1 9.81254e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39782 | 0.39782 | 0.39782 | 0.0 | 88.52 Neigh | 0.0065269 | 0.0065269 | 0.0065269 | 0.0 | 1.45 Comm | 0.010537 | 0.010537 | 0.010537 | 0.0 | 2.34 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.09 Other | | 0.03405 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 804640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804640 -330.33219 -330.33219 -109.5292 -34.691507 -85.972021 -207.92406 -330.33219 0 804700 -330.33251 -330.33251 -0.13739635 -1.8805151 1.7750037 -0.30667762 -330.33251 0 804800 -330.33252 -330.33252 -0.096863522 -0.20512237 0.064116495 -0.14958469 -330.33252 0 804900 -330.33252 -330.33252 -0.15405798 -0.31260004 0.033443784 -0.18301768 -330.33252 0 805000 -330.33252 -330.33252 0.0012897043 0.00058257044 -0.002936691 0.0062232335 -330.33252 0 805100 -330.33252 -330.33252 5.6090167e-05 0.0003182702 0.00048334897 -0.00063334868 -330.33252 0 805200 -330.33252 -330.33252 4.8071426e-05 0.00052186051 0.00016407412 -0.00054172036 -330.33252 0 805300 -330.33252 -330.33252 4.9800078e-05 0.00020646538 2.0850544e-05 -7.791569e-05 -330.33252 0 805400 -330.33252 -330.33252 -1.8877097e-09 -5.3448154e-08 3.3083396e-08 1.4701629e-08 -330.33252 0 805491 -330.33252 -330.33252 -2.7831239e-09 -2.515002e-09 2.1920364e-08 -2.7754734e-08 -330.33252 0 Loop time of 0.983286 on 1 procs for 851 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 = -330.332190748 -330.332515942 -330.332515942 Force two-norm initial, final = 0.28996 4.43429e-11 Force max component initial, final = 0.257594 3.4385e-11 Final line search alpha, max atom move = 1 3.4385e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86167 | 0.86167 | 0.86167 | 0.0 | 87.63 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 1.90 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 2.17 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08054 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 805491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805491 -330.35464 -330.35464 -144.11282 8.0976127 -131.52486 -308.91121 -330.35464 0 805500 -330.3552 -330.3552 -34.22579 -44.423057 -15.209241 -43.045072 -330.3552 0 805600 -330.35539 -330.35539 1.6650077 1.8040581 1.5644151 1.6265499 -330.35539 0 805700 -330.35539 -330.35539 0.36616509 0.038606558 0.35997748 0.69991125 -330.35539 0 805800 -330.35539 -330.35539 0.14077651 0.38445149 0.038711793 -0.00083374534 -330.35539 0 805900 -330.35539 -330.35539 0.020745658 0.085561643 -0.075282002 0.051957333 -330.35539 0 806000 -330.35539 -330.35539 0.023575163 0.027471448 0.015562724 0.027691316 -330.35539 0 806100 -330.35539 -330.35539 0.0001443559 0.00015899282 0.0011578198 -0.00088374489 -330.35539 0 806200 -330.35539 -330.35539 1.2301448e-08 -6.4954447e-06 -7.9037427e-06 1.4436092e-05 -330.35539 0 806300 -330.35539 -330.35539 -9.3346032e-08 -1.9569253e-07 2.4427684e-07 -3.2862241e-07 -330.35539 0 806357 -330.35539 -330.35539 -7.5433641e-09 -9.1364907e-09 -1.8105416e-08 4.6118145e-09 -330.35539 0 Loop time of 0.741173 on 1 procs for 866 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 = -330.354637152 -330.355388136 -330.355388136 Force two-norm initial, final = 0.42838 2.60905e-11 Force max component initial, final = 0.382669 2.2426e-11 Final line search alpha, max atom move = 1 2.2426e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6179 | 0.6179 | 0.6179 | 0.0 | 83.37 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 3.42 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 3.12 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.13 Other | | 0.07364 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806357 -330.38486 -330.38486 -161.4639 77.368367 -171.9462 -389.81386 -330.38486 0 806400 -330.38602 -330.38602 8.3747325 7.9739013 -13.722097 30.872394 -330.38602 0 806500 -330.38609 -330.38609 -1.0802356 0.31241286 -2.2771609 -1.2759589 -330.38609 0 806600 -330.3861 -330.3861 0.40477129 -0.36587296 2.37957 -0.79938322 -330.3861 0 806700 -330.3861 -330.3861 -0.24915147 -0.019380372 -0.15886499 -0.56920904 -330.3861 0 806800 -330.3861 -330.3861 -0.010052117 -0.00719832 -0.0031148215 -0.01984321 -330.3861 0 806900 -330.3861 -330.3861 -6.72545e-06 -2.3557489e-05 6.390397e-05 -6.0522831e-05 -330.3861 0 806929 -330.3861 -330.3861 2.7810916e-06 -2.3649069e-05 2.3729874e-05 8.2624703e-06 -330.3861 0 Loop time of 0.554186 on 1 procs for 572 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384859374 -330.386096748 -330.386096748 Force two-norm initial, final = 0.551543 6.58495e-08 Force max component initial, final = 0.48283 2.93899e-08 Final line search alpha, max atom move = 1 2.93899e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42009 | 0.42009 | 0.42009 | 0.0 | 75.80 Neigh | 0.074285 | 0.074285 | 0.074285 | 0.0 | 13.40 Comm | 0.015334 | 0.015334 | 0.015334 | 0.0 | 2.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04381 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 806929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806929 -330.41965 -330.41965 -175.33177 132.32011 -209.03455 -449.28087 -330.41965 0 807000 -330.4213 -330.4213 -19.619432 -26.501639 -12.522287 -19.83437 -330.4213 0 807100 -330.42134 -330.42134 0.98047537 1.7813554 0.73323725 0.4268335 -330.42134 0 807200 -330.42134 -330.42134 0.58038847 0.93895015 -0.1940575 0.99627275 -330.42134 0 807300 -330.42135 -330.42135 -0.028389029 1.8686933 0.23003243 -2.1838929 -330.42135 0 807400 -330.42135 -330.42135 -0.091243435 -0.078888451 -0.12823414 -0.066607716 -330.42135 0 807500 -330.42135 -330.42135 -0.049437285 -0.073592445 -0.047181252 -0.027538157 -330.42135 0 807600 -330.42135 -330.42135 -0.007890105 -0.011658258 -0.0069879425 -0.0050241142 -330.42135 0 807700 -330.42135 -330.42135 -4.7875791e-07 8.875759e-05 0.00010322668 -0.00019342054 -330.42135 0 807744 -330.42135 -330.42135 -2.9312971e-07 1.8688068e-06 -2.1887113e-06 -5.5948465e-07 -330.42135 0 Loop time of 0.769239 on 1 procs for 815 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 = -330.419648032 -330.421345394 -330.421345394 Force two-norm initial, final = 0.65185 3.71643e-09 Force max component initial, final = 0.556411 2.71047e-09 Final line search alpha, max atom move = 1 2.71047e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63179 | 0.63179 | 0.63179 | 0.0 | 82.13 Neigh | 0.032377 | 0.032377 | 0.032377 | 0.0 | 4.21 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 2.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.08165 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 807744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807744 -330.4551 -330.4551 -181.16014 165.80616 -240.48249 -468.80407 -330.4551 0 807800 -330.45695 -330.45695 37.051989 61.805072 22.410239 26.940657 -330.45695 0 807900 -330.45703 -330.45703 4.8774235 3.473683 3.2539649 7.9046227 -330.45703 0 808000 -330.45703 -330.45703 -0.96394501 -1.4300745 -0.53985457 -0.921906 -330.45703 0 808100 -330.45703 -330.45703 0.014040101 0.19311546 0.12972029 -0.28071544 -330.45703 0 808200 -330.45703 -330.45703 -0.026342343 -0.032401307 -0.023407248 -0.023218476 -330.45703 0 808300 -330.45703 -330.45703 0.00020453544 0.00049088864 2.8347006e-05 9.4370674e-05 -330.45703 0 808317 -330.45703 -330.45703 -1.1126118e-05 -4.2047751e-06 -2.5015866e-05 -4.1577119e-06 -330.45703 0 Loop time of 0.689734 on 1 procs for 573 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.455103356 -330.457033458 -330.457033458 Force two-norm initial, final = 0.700488 4.98472e-08 Force max component initial, final = 0.580503 3.09758e-08 Final line search alpha, max atom move = 1 3.09758e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57911 | 0.57911 | 0.57911 | 0.0 | 83.96 Neigh | 0.031242 | 0.031242 | 0.031242 | 0.0 | 4.53 Comm | 0.031134 | 0.031134 | 0.031134 | 0.0 | 4.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.04753 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 808317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808317 -330.48602 -330.48602 -161.68057 189.88894 -259.70314 -415.22751 -330.48602 0 808400 -330.48766 -330.48766 -12.074755 -20.517004 10.891807 -26.599068 -330.48766 0 808500 -330.48767 -330.48767 1.2722979 1.1009834 0.60062558 2.1152848 -330.48767 0 808600 -330.48767 -330.48767 -0.041328776 -0.15258792 -0.09117657 0.11977816 -330.48767 0 808700 -330.48767 -330.48767 -0.0016254402 0.00059771268 0.011473577 -0.01694761 -330.48767 0 808800 -330.48767 -330.48767 -2.7663082e-06 0.00013841069 -3.5448001e-05 -0.00011126161 -330.48767 0 808900 -330.48767 -330.48767 3.9055192e-08 4.2736666e-08 2.8304689e-07 -2.0861798e-07 -330.48767 0 808973 -330.48767 -330.48767 5.4518547e-09 1.2795934e-08 5.7982995e-09 -2.2386699e-09 -330.48767 0 Loop time of 0.755044 on 1 procs for 656 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 = -330.486022504 -330.487671082 -330.487671082 Force two-norm initial, final = 0.664097 2.28857e-11 Force max component initial, final = 0.514079 1.58342e-11 Final line search alpha, max atom move = 1 1.58342e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57932 | 0.57932 | 0.57932 | 0.0 | 76.73 Neigh | 0.04358 | 0.04358 | 0.04358 | 0.0 | 5.77 Comm | 0.018886 | 0.018886 | 0.018886 | 0.0 | 2.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.1124 | | | 14.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 808973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808973 -330.5054 -330.5054 -101.49053 212.39696 -258.28565 -258.58289 -330.5054 0 809000 -330.50611 -330.50611 -54.962613 -98.190414 -4.6387039 -62.058721 -330.50611 0 809100 -330.5062 -330.5062 3.7813924 6.6298513 1.9901098 2.724216 -330.5062 0 809200 -330.50621 -330.50621 0.32076186 0.65367695 0.50768037 -0.19907175 -330.50621 0 809300 -330.50621 -330.50621 -0.18339187 -0.30420822 0.17380924 -0.41977663 -330.50621 0 809400 -330.50621 -330.50621 -0.34312402 -0.27491515 -0.48298813 -0.27146878 -330.50621 0 809500 -330.50621 -330.50621 -0.0087977023 -0.051369198 -0.071984084 0.096960175 -330.50621 0 809600 -330.50621 -330.50621 0.26587752 0.1116739 0.27995689 0.40600176 -330.50621 0 809700 -330.50621 -330.50621 0.00056977423 0.0060052103 -0.0099580086 0.005662121 -330.50621 0 809800 -330.50621 -330.50621 -7.5234153e-06 0.00024392164 -0.00023945657 -2.7035315e-05 -330.50621 0 809896 -330.50621 -330.50621 -5.1748844e-07 -4.4627467e-06 1.8947008e-06 1.0155806e-06 -330.50621 0 Loop time of 0.843005 on 1 procs for 923 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 = -330.505403688 -330.506205846 -330.506205846 Force two-norm initial, final = 0.530602 7.24602e-09 Force max component initial, final = 0.320095 5.52174e-09 Final line search alpha, max atom move = 1 5.52174e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69433 | 0.69433 | 0.69433 | 0.0 | 82.36 Neigh | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.76 Comm | 0.036184 | 0.036184 | 0.036184 | 0.0 | 4.29 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.08804 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 809896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809896 -330.50562 -330.50562 -5.7509391 229.5506 -235.21975 -11.583668 -330.50562 0 809900 -330.50573 -330.50573 89.39677 74.333965 103.3805 90.475839 -330.50573 0 810000 -330.50579 -330.50579 0.24305023 0.32550183 0.024468277 0.37918058 -330.50579 0 810100 -330.50579 -330.50579 0.11330129 0.53354096 -0.14098623 -0.05265085 -330.50579 0 810200 -330.50579 -330.50579 0.18579258 0.17937241 0.37139703 0.0066082862 -330.50579 0 810300 -330.50579 -330.50579 0.02121776 0.078644324 0.038525153 -0.053516196 -330.50579 0 810400 -330.50579 -330.50579 0.0035241042 0.0032253082 0.0035750169 0.0037719876 -330.50579 0 810461 -330.50579 -330.50579 -0.0041412373 -0.0024935336 -0.0064588511 -0.003471327 -330.50579 0 Loop time of 0.488503 on 1 procs for 565 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 = -330.505623609 -330.505790813 -330.505790813 Force two-norm initial, final = 0.407961 1.079e-05 Force max component initial, final = 0.291145 7.99701e-06 Final line search alpha, max atom move = 1 7.99701e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42209 | 0.42209 | 0.42209 | 0.0 | 86.41 Neigh | 0.0080404 | 0.0080404 | 0.0080404 | 0.0 | 1.65 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 2.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04409 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 810461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810461 -330.48043 -330.48043 143.71791 272.09218 -204.84628 363.90782 -330.48043 0 810500 -330.4817 -330.4817 21.012878 12.49134 31.529439 19.017856 -330.4817 0 810600 -330.48176 -330.48176 -7.9555334 -8.6562165 -8.3940107 -6.8163728 -330.48176 0 810700 -330.48176 -330.48176 0.54280206 0.61641056 0.10768875 0.90430687 -330.48176 0 810800 -330.48176 -330.48176 0.39749041 0.088181722 0.28377039 0.82051913 -330.48176 0 810900 -330.48176 -330.48176 -0.05172893 -0.12643479 -0.089742295 0.060990294 -330.48176 0 811000 -330.48176 -330.48176 0.0051727563 0.019543707 0.012420911 -0.016446349 -330.48176 0 811100 -330.48176 -330.48176 7.4164536e-05 0.00020888452 0.00046785115 -0.00045424207 -330.48176 0 811195 -330.48176 -330.48176 5.5605343e-07 -6.059456e-05 -4.6270089e-05 0.00010853281 -330.48176 0 Loop time of 0.706883 on 1 procs for 734 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 = -330.480433818 -330.481761099 -330.481761099 Force two-norm initial, final = 0.630394 1.66e-07 Force max component initial, final = 0.450427 1.34319e-07 Final line search alpha, max atom move = 1 1.34319e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59574 | 0.59574 | 0.59574 | 0.0 | 84.28 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 4.05 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.11 Other | | 0.0614 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 811195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811195 -330.42497 -330.42497 360.06438 339.53387 -167.1761 907.83537 -330.42497 0 811200 -330.42905 -330.42905 -183.58777 -552.84543 -250.73258 252.81469 -330.42905 0 811300 -330.43114 -330.43114 -0.96816421 -6.0380004 -1.0907811 4.2242889 -330.43114 0 811400 -330.43118 -330.43118 -2.7181035 -4.0108016 -2.7820969 -1.3614119 -330.43118 0 811500 -330.43118 -330.43118 -1.0833134 0.47272606 -3.4502219 -0.2724442 -330.43118 0 811600 -330.43118 -330.43118 0.020944383 0.057702556 0.011766925 -0.0066363313 -330.43118 0 811700 -330.43118 -330.43118 -0.00055704006 0.0024360313 -0.0038007859 -0.00030636558 -330.43118 0 811800 -330.43118 -330.43118 -0.00037634773 -0.00071248722 9.9839084e-05 -0.00051639505 -330.43118 0 811900 -330.43118 -330.43118 6.0512396e-07 2.9755251e-07 1.883083e-06 -3.6526367e-07 -330.43118 0 811911 -330.43118 -330.43118 -1.8259046e-05 -0.00027301432 0.00024144261 -2.3205431e-05 -330.43118 0 Loop time of 0.610674 on 1 procs for 716 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 = -330.424974281 -330.431182007 -330.431182007 Force two-norm initial, final = 1.25746 4.7362e-07 Force max component initial, final = 1.12381 3.38026e-07 Final line search alpha, max atom move = 1 3.38026e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49894 | 0.49894 | 0.49894 | 0.0 | 81.70 Neigh | 0.028247 | 0.028247 | 0.028247 | 0.0 | 4.63 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 3.13 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.06343 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 77 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 : 811911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811911 -330.34634 -330.34634 479.13854 303.9605 -121.28351 1254.7386 -330.34634 0 812000 -330.35716 -330.35716 1.9367212 2.4229503 6.9111779 -3.5239647 -330.35716 0 812100 -330.35723 -330.35723 0.18456534 0.63863552 0.25560754 -0.34054703 -330.35723 0 812200 -330.35723 -330.35723 0.031297217 0.17827472 0.0039414054 -0.088324477 -330.35723 0 812300 -330.35723 -330.35723 0.00023292613 -0.0082978584 0.0065307142 0.0024659226 -330.35723 0 812400 -330.35723 -330.35723 7.6651769e-05 -0.00013648425 0.00013478018 0.00023165937 -330.35723 0 812500 -330.35723 -330.35723 3.4514578e-06 1.5652068e-06 5.6479076e-06 3.1412591e-06 -330.35723 0 812600 -330.35723 -330.35723 3.5278337e-08 4.4533572e-06 -2.9435884e-06 -1.4039338e-06 -330.35723 0 812700 -330.35723 -330.35723 -2.3964702e-08 7.613242e-09 -1.3978946e-07 6.0282106e-08 -330.35723 0 812745 -330.35723 -330.35723 -1.9537937e-08 -2.3748975e-08 -1.9930425e-08 -1.4934411e-08 -330.35723 0 Loop time of 0.703127 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346335521 -330.35723487 -330.35723487 Force two-norm initial, final = 1.66362 4.45914e-11 Force max component initial, final = 1.55364 2.94184e-11 Final line search alpha, max atom move = 1 2.94184e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 81.08 Neigh | 0.040083 | 0.040083 | 0.040083 | 0.0 | 5.70 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 3.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.13 Other | | 0.06883 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 812745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812745 -330.25404 -330.25404 522.26298 222.316 -75.529108 1420.002 -330.25404 0 812800 -330.26727 -330.26727 -11.314429 1.9005849 -39.452288 3.6084176 -330.26727 0 812900 -330.26744 -330.26744 8.5633161 0.8684118 3.4450197 21.376517 -330.26744 0 813000 -330.26744 -330.26744 0.18905531 -0.11580117 0.24633904 0.43662805 -330.26744 0 813100 -330.26744 -330.26744 0.13165122 -1.6708005 1.145568 0.92018613 -330.26744 0 813200 -330.26744 -330.26744 -0.0035152068 -0.10960107 0.13887095 -0.039815501 -330.26744 0 813215 -330.26744 -330.26744 -0.0011214707 -0.0062156358 -0.0030018449 0.0058530685 -330.26744 0 Loop time of 0.49026 on 1 procs for 470 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 = -330.254040073 -330.267442692 -330.267442692 Force two-norm initial, final = 1.85 2.05097e-05 Force max component initial, final = 1.75885 7.70306e-06 Final line search alpha, max atom move = 1 7.70306e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39699 | 0.39699 | 0.39699 | 0.0 | 80.98 Neigh | 0.03946 | 0.03946 | 0.03946 | 0.0 | 8.05 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.03965 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813215 -330.15561 -330.15561 534.02956 148.44829 -32.311077 1485.9515 -330.15561 0 813300 -330.16974 -330.16974 -25.621942 -67.684034 17.397833 -26.579623 -330.16974 0 813400 -330.16981 -330.16981 3.2235324 2.7993956 4.7584188 2.1127828 -330.16981 0 813500 -330.16981 -330.16981 -1.0542207 -0.034813194 -0.64785825 -2.4799906 -330.16981 0 813600 -330.16981 -330.16981 0.0039690764 0.019795866 0.060806947 -0.068695584 -330.16981 0 813700 -330.16981 -330.16981 -0.0012370737 -0.0017421036 -0.0012375243 -0.00073159329 -330.16981 0 813773 -330.16981 -330.16981 -1.5121553e-06 -0.0002214173 -3.3773867e-05 0.0002506547 -330.16981 0 Loop time of 0.519233 on 1 procs for 558 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 = -330.15561166 -330.169811492 -330.169811492 Force two-norm initial, final = 1.92113 6.63929e-07 Force max component initial, final = 1.8412 3.10487e-07 Final line search alpha, max atom move = 1 3.10487e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4208 | 0.4208 | 0.4208 | 0.0 | 81.04 Neigh | 0.037002 | 0.037002 | 0.037002 | 0.0 | 7.13 Comm | 0.015826 | 0.015826 | 0.015826 | 0.0 | 3.05 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04492 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 813773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813773 -330.05781 -330.05781 530.0816 97.688996 4.5890066 1487.9668 -330.05781 0 813800 -330.07076 -330.07076 6.0649368 34.476446 -18.66634 2.3847045 -330.07076 0 813900 -330.07156 -330.07156 1.8579421 1.5847659 1.8906673 2.098393 -330.07156 0 814000 -330.07156 -330.07156 0.31888901 -1.6565377 0.9179542 1.6952506 -330.07156 0 814100 -330.07156 -330.07156 -0.69983179 0.45386022 -0.9604384 -1.5929172 -330.07156 0 814200 -330.07156 -330.07156 -0.15416509 -0.48045005 0.28874661 -0.27079183 -330.07156 0 814300 -330.07156 -330.07156 -0.0018621415 -0.0035447342 0.0083369174 -0.010378608 -330.07156 0 814400 -330.07156 -330.07156 -0.00016881523 -0.00019147828 -0.0010804989 0.00076553151 -330.07156 0 814500 -330.07156 -330.07156 -7.904017e-06 2.4326799e-05 2.7795556e-05 -7.5834406e-05 -330.07156 0 814582 -330.07156 -330.07156 4.1151275e-08 -4.4564087e-07 1.6088788e-07 4.0820682e-07 -330.07156 0 Loop time of 0.663367 on 1 procs for 809 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 = -330.057805796 -330.071564906 -330.071564906 Force two-norm initial, final = 1.91734 8.35524e-10 Force max component initial, final = 1.84441 5.52739e-10 Final line search alpha, max atom move = 1 5.52739e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54302 | 0.54302 | 0.54302 | 0.0 | 81.86 Neigh | 0.03873 | 0.03873 | 0.03873 | 0.0 | 5.84 Comm | 0.020681 | 0.020681 | 0.020681 | 0.0 | 3.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06001 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 116 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 : 814582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814582 -329.96586 -329.96586 507.86255 60.470578 28.927041 1434.19 -329.96586 0 814600 -329.97723 -329.97723 130.653 180.61262 81.169525 130.17685 -329.97723 0 814700 -329.97819 -329.97819 12.315654 7.593336 14.613806 14.73982 -329.97819 0 814800 -329.97823 -329.97823 3.3641634 2.1612336 4.7478514 3.1834052 -329.97823 0 814900 -329.97823 -329.97823 0.085302332 0.093074609 -0.10966163 0.27249401 -329.97823 0 815000 -329.97823 -329.97823 -0.088352057 -0.12402859 -0.043402695 -0.097624883 -329.97823 0 815100 -329.97823 -329.97823 0.00025944629 -0.00018684725 0.0014847042 -0.00051951813 -329.97823 0 815200 -329.97823 -329.97823 1.555617e-05 3.7223014e-06 -2.3370932e-06 4.5283301e-05 -329.97823 0 815208 -329.97823 -329.97823 -1.5045563e-05 4.5227871e-06 -1.161162e-05 -3.8047857e-05 -329.97823 0 Loop time of 0.559144 on 1 procs for 626 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.965864541 -329.978229553 -329.978229553 Force two-norm initial, final = 1.84496 4.97374e-08 Force max component initial, final = 1.77845 4.71718e-08 Final line search alpha, max atom move = 1 4.71718e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44477 | 0.44477 | 0.44477 | 0.0 | 79.54 Neigh | 0.046925 | 0.046925 | 0.046925 | 0.0 | 8.39 Comm | 0.01743 | 0.01743 | 0.01743 | 0.0 | 3.12 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.11 Other | | 0.04926 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 815208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815208 -329.88273 -329.88273 463.93147 23.122647 38.57838 1330.0934 -329.88273 0 815300 -329.89299 -329.89299 7.6920633 3.2401518 12.273538 7.5625004 -329.89299 0 815400 -329.89307 -329.89307 0.1795029 0.19004782 0.36242501 -0.013964131 -329.89307 0 815500 -329.89307 -329.89307 1.4571978 3.3002082 0.50516701 0.56621804 -329.89307 0 815600 -329.89307 -329.89307 0.46464504 -0.2353051 0.45932219 1.169918 -329.89307 0 815700 -329.89307 -329.89307 -0.1234717 -0.16152221 -0.15120237 -0.057690523 -329.89307 0 815800 -329.89307 -329.89307 -0.13721347 -0.14545303 -0.13174453 -0.13444284 -329.89307 0 815900 -329.89307 -329.89307 0.010567771 -0.0073079465 -0.036320223 0.075331483 -329.89307 0 816000 -329.89307 -329.89307 -0.0029105882 -0.021900056 0.032028951 -0.018860659 -329.89307 0 816008 -329.89307 -329.89307 -4.5578129e-05 -0.00036454462 0.0014268459 -0.0011990357 -329.89307 0 Loop time of 0.715423 on 1 procs for 800 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.882725405 -329.893068913 -329.893068913 Force two-norm initial, final = 1.70923 5.00955e-06 Force max component initial, final = 1.65002 1.77065e-06 Final line search alpha, max atom move = 1 1.77065e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59258 | 0.59258 | 0.59258 | 0.0 | 82.83 Neigh | 0.034595 | 0.034595 | 0.034595 | 0.0 | 4.84 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 2.93 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.11 Other | | 0.06634 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 816008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816008 -329.88634 -329.88634 35.817961 13.65164 -14.082953 107.8852 -329.88634 0 816100 -329.88641 -329.88641 1.7973537 -0.45167285 3.2066086 2.6371254 -329.88641 0 816200 -329.88641 -329.88641 0.19139425 0.13110356 0.23204457 0.21103462 -329.88641 0 816253 -329.88641 -329.88641 -0.0041489313 -0.006125897 0.00011200853 -0.0064329055 -329.88641 0 Loop time of 0.280491 on 1 procs for 245 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 = -329.886342429 -329.886409619 -329.886409619 Force two-norm initial, final = 0.140076 1.23734e-05 Force max component initial, final = 0.133884 7.98302e-06 Final line search alpha, max atom move = 1 7.98302e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21782 | 0.21782 | 0.21782 | 0.0 | 77.66 Neigh | 0.024394 | 0.024394 | 0.024394 | 0.0 | 8.70 Comm | 0.0064044 | 0.0064044 | 0.0064044 | 0.0 | 2.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.09 Other | | 0.03157 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 816253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816253 -329.80255 -329.80255 402.3121 -16.628007 32.548082 1191.0162 -329.80255 0 816300 -329.81045 -329.81045 9.189179 7.0943975 17.510437 2.9627029 -329.81045 0 816400 -329.81065 -329.81065 13.113379 14.241543 5.1342764 19.964319 -329.81065 0 816500 -329.81065 -329.81065 0.31440197 0.5876653 0.55395532 -0.19841471 -329.81065 0 816600 -329.81065 -329.81065 0.045354749 0.13496622 0.12062932 -0.11953129 -329.81065 0 816700 -329.81065 -329.81065 -1.1706861e-05 0.00010122771 -0.0010511904 0.00091484213 -329.81065 0 816798 -329.81065 -329.81065 3.5080871e-07 -1.9755198e-06 4.7350447e-07 2.5544415e-06 -329.81065 0 Loop time of 0.465293 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802553871 -329.810649463 -329.810649463 Force two-norm initial, final = 1.52976 1.15875e-08 Force max component initial, final = 1.47808 3.16971e-09 Final line search alpha, max atom move = 1 3.16971e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37591 | 0.37591 | 0.37591 | 0.0 | 80.79 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 6.19 Comm | 0.015256 | 0.015256 | 0.015256 | 0.0 | 3.28 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.13 Other | | 0.04463 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 816798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816798 -329.73847 -329.73847 337.68661 -47.609805 30.370158 1030.2995 -329.73847 0 816800 -329.73911 -329.73911 -20.27986 22.443744 35.465737 -118.74906 -329.73911 0 816900 -329.74443 -329.74443 -6.5200775 -4.3160793 10.000911 -25.245065 -329.74443 0 817000 -329.74445 -329.74445 -0.16787134 -0.18912264 -0.21470484 -0.099786534 -329.74445 0 817100 -329.74445 -329.74445 0.39164389 0.5541292 0.32126628 0.29953617 -329.74445 0 817200 -329.74445 -329.74445 -0.0094743878 -0.0079405008 -0.010625237 -0.0098574256 -329.74445 0 817212 -329.74445 -329.74445 -0.00077455755 0.013574159 -0.01553833 -0.00035950192 -329.74445 0 Loop time of 0.35722 on 1 procs for 414 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 = -329.738470134 -329.744453939 -329.744453939 Force two-norm initial, final = 1.32428 2.64328e-05 Force max component initial, final = 1.27904 1.92943e-05 Final line search alpha, max atom move = 1 1.92943e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28306 | 0.28306 | 0.28306 | 0.0 | 79.24 Neigh | 0.02836 | 0.02836 | 0.02836 | 0.0 | 7.94 Comm | 0.011894 | 0.011894 | 0.011894 | 0.0 | 3.33 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.11 Other | | 0.03341 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 69 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 : 817212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817212 -329.6837 -329.6837 278.61614 -59.185669 31.380085 863.654 -329.6837 0 817300 -329.68786 -329.68786 -7.5253774 -0.79840069 1.8499721 -23.627704 -329.68786 0 817400 -329.68788 -329.68788 -0.23447804 1.1525583 -0.8285653 -1.0274271 -329.68788 0 817500 -329.68788 -329.68788 0.38581768 1.5248223 -0.26373457 -0.10363471 -329.68788 0 817600 -329.68788 -329.68788 0.041292967 -0.57415622 -0.68630943 1.3843446 -329.68788 0 817700 -329.68788 -329.68788 0.091821262 -0.17892361 -0.2023306 0.65671799 -329.68788 0 817800 -329.68788 -329.68788 -0.015612431 -0.054151941 0.017561222 -0.010246574 -329.68788 0 817900 -329.68788 -329.68788 3.1788547e-05 4.7445319e-05 0.00011731396 -6.9393638e-05 -329.68788 0 818000 -329.68788 -329.68788 4.8155917e-09 2.8045487e-08 -2.34001e-08 9.8013884e-09 -329.68788 0 818041 -329.68788 -329.68788 6.2976681e-08 5.972825e-08 4.923304e-08 7.9968753e-08 -329.68788 0 Loop time of 0.93683 on 1 procs for 829 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.68369545 -329.687880859 -329.687880859 Force two-norm initial, final = 1.1115 1.40876e-10 Force max component initial, final = 1.07246 9.92944e-11 Final line search alpha, max atom move = 1 9.92944e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78731 | 0.78731 | 0.78731 | 0.0 | 84.04 Neigh | 0.031755 | 0.031755 | 0.031755 | 0.0 | 3.39 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 4.77 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.0722 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 818041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818041 -329.63846 -329.63846 224.71156 -53.350505 32.538711 694.94646 -329.63846 0 818100 -329.6411 -329.6411 -3.2253275 -5.9610377 9.7830278 -13.497973 -329.6411 0 818200 -329.64117 -329.64117 0.32031297 -6.3007558 0.8509305 6.4107642 -329.64117 0 818300 -329.64118 -329.64118 0.047074694 1.30366 -1.3883251 0.22588912 -329.64118 0 818400 -329.64118 -329.64118 0.010216084 -0.18056247 -0.02661639 0.23782712 -329.64118 0 818500 -329.64118 -329.64118 -0.0069493031 -0.0024732369 -0.010472338 -0.0079023345 -329.64118 0 818600 -329.64118 -329.64118 -0.00030026427 0.0031247747 -0.0029998388 -0.0010257288 -329.64118 0 818644 -329.64118 -329.64118 -0.00018798251 -6.1935152e-05 -0.00021863276 -0.00028337962 -329.64118 0 Loop time of 0.491568 on 1 procs for 603 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.638458141 -329.641176169 -329.641176169 Force two-norm initial, final = 0.895215 1.72683e-06 Force max component initial, final = 0.863169 3.8633e-07 Final line search alpha, max atom move = 1 3.8633e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40044 | 0.40044 | 0.40044 | 0.0 | 81.46 Neigh | 0.034064 | 0.034064 | 0.034064 | 0.0 | 6.93 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.0415 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 818644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818644 -329.60322 -329.60322 175.42211 -31.083713 30.385656 526.96438 -329.60322 0 818700 -329.60477 -329.60477 5.6245653 6.3477088 5.2239202 5.3020668 -329.60477 0 818800 -329.6048 -329.6048 -0.35900464 -0.11779087 0.63502706 -1.5942501 -329.6048 0 818900 -329.6048 -329.6048 -0.68632994 -0.90845801 -0.54568753 -0.60484428 -329.6048 0 819000 -329.6048 -329.6048 0.72298845 0.92229882 1.0270456 0.21962089 -329.6048 0 819098 -329.6048 -329.6048 -0.010233366 -0.040091858 -0.056562947 0.065954706 -329.6048 0 Loop time of 0.765671 on 1 procs for 454 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 = -329.603223128 -329.604803085 -329.604803085 Force two-norm initial, final = 0.678491 0.000120194 Force max component initial, final = 0.654651 8.19335e-05 Final line search alpha, max atom move = 1 8.19335e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6106 | 0.6106 | 0.6106 | 0.0 | 79.75 Neigh | 0.086318 | 0.086318 | 0.086318 | 0.0 | 11.27 Comm | 0.012632 | 0.012632 | 0.012632 | 0.0 | 1.65 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.05558 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 70 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 : 819098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819098 -329.57876 -329.57876 128.01959 0.26256083 23.722167 360.07404 -329.57876 0 819100 -329.57883 -329.57883 -9.2302863 7.2830243 9.7997341 -44.773617 -329.57883 0 819200 -329.57951 -329.57951 -2.1434657 -4.8817155 3.6688883 -5.2175699 -329.57951 0 819300 -329.57951 -329.57951 -0.20455802 -0.76133195 0.082918159 0.064739741 -329.57951 0 819400 -329.57951 -329.57951 0.098013956 0.073386149 0.094391458 0.12626426 -329.57951 0 819500 -329.57951 -329.57951 -0.0012337879 0.011825274 0.025993041 -0.041519679 -329.57951 0 819543 -329.57951 -329.57951 0.00044193865 -0.0016072445 -0.00077550953 0.00370857 -329.57951 0 Loop time of 0.389327 on 1 procs for 445 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 = -329.578755659 -329.579509726 -329.579509726 Force two-norm initial, final = 0.463241 9.63922e-06 Force max component initial, final = 0.447393 4.60789e-06 Final line search alpha, max atom move = 1 4.60789e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 78.57 Neigh | 0.041916 | 0.041916 | 0.041916 | 0.0 | 10.77 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 2.77 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.10 Other | | 0.03026 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 819543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819543 -329.56594 -329.56594 72.945423 16.682459 13.139624 189.01419 -329.56594 0 819600 -329.56616 -329.56616 0.37063525 5.2336786 -4.584887 0.46311412 -329.56616 0 819700 -329.56617 -329.56617 -0.060318807 0.26458776 -0.26839549 -0.17714868 -329.56617 0 819800 -329.56617 -329.56617 -0.030404566 -0.14003708 -0.099715375 0.14853876 -329.56617 0 819900 -329.56617 -329.56617 -0.22551145 -0.26770938 -0.19299685 -0.21582811 -329.56617 0 820000 -329.56617 -329.56617 1.6444107e-05 1.9834509e-05 9.6297431e-05 -6.679962e-05 -329.56617 0 820100 -329.56617 -329.56617 -3.9830899e-07 -3.1603021e-06 6.6972738e-07 1.2956477e-06 -329.56617 0 820170 -329.56617 -329.56617 -7.9620088e-07 -7.8289312e-07 -1.8650512e-06 2.5934169e-07 -329.56617 0 Loop time of 0.468159 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 = -329.565944129 -329.56616597 -329.56616597 Force two-norm initial, final = 0.244515 2.53976e-09 Force max component initial, final = 0.234878 2.31776e-09 Final line search alpha, max atom move = 1 2.31776e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39347 | 0.39347 | 0.39347 | 0.0 | 84.05 Neigh | 0.013166 | 0.013166 | 0.013166 | 0.0 | 2.81 Comm | 0.01494 | 0.01494 | 0.01494 | 0.0 | 3.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.13 Other | | 0.04588 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 820170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820170 -329.56531 -329.56531 4.764964 2.5415425 -0.13428344 11.887633 -329.56531 0 820200 -329.56532 -329.56532 -0.4266974 -0.85840007 -0.021701757 -0.39999037 -329.56532 0 820300 -329.56532 -329.56532 -0.15896709 -0.21353036 0.30281333 -0.56618423 -329.56532 0 820400 -329.56532 -329.56532 -0.3938812 -0.4833974 -0.27814051 -0.42010569 -329.56532 0 820500 -329.56532 -329.56532 -0.28039555 -0.36048643 -0.11559339 -0.36510682 -329.56532 0 820600 -329.56532 -329.56532 0.01174476 -0.066252768 0.052666913 0.048820136 -329.56532 0 820700 -329.56532 -329.56532 0.025768341 0.090028147 -0.027093011 0.014369888 -329.56532 0 820800 -329.56532 -329.56532 0.041337385 0.036700865 0.052793779 0.03451751 -329.56532 0 820900 -329.56532 -329.56532 0.0020393053 0.001077096 0.00020591061 0.0048349093 -329.56532 0 821000 -329.56532 -329.56532 9.80844e-06 -0.0002463222 -1.8240634e-05 0.00029398815 -329.56532 0 821100 -329.56532 -329.56532 1.4411341e-06 2.7636045e-06 2.4856064e-06 -9.2580861e-07 -329.56532 0 821200 -329.56532 -329.56532 -7.4944841e-09 -1.0465409e-08 -1.0558746e-08 -1.4592971e-09 -329.56532 0 821261 -329.56532 -329.56532 -4.0482036e-09 -1.5032423e-08 -2.4372699e-08 2.7260511e-08 -329.56532 0 Loop time of 0.827632 on 1 procs for 1091 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 = -329.565305856 -329.565321143 -329.565321143 Force two-norm initial, final = 0.0222916 4.95386e-11 Force max component initial, final = 0.0147732 3.38776e-11 Final line search alpha, max atom move = 1 3.38776e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72585 | 0.72585 | 0.72585 | 0.0 | 87.70 Neigh | 0.0059829 | 0.0059829 | 0.0059829 | 0.0 | 0.72 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 2.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.11 Other | | 0.07238 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 18 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 : 821261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821261 -329.57685 -329.57685 -63.322528 -15.32779 -13.767493 -160.8723 -329.57685 0 821300 -329.57701 -329.57701 6.5838434 4.7152023 7.0581353 7.9781926 -329.57701 0 821400 -329.57702 -329.57702 -0.1943311 -1.249045 0.28484918 0.38120255 -329.57702 0 821500 -329.57702 -329.57702 0.35792735 0.95896846 0.0455366 0.069277007 -329.57702 0 821600 -329.57702 -329.57702 -0.052310029 -0.07211515 -0.083677022 -0.0011379146 -329.57702 0 821700 -329.57702 -329.57702 -4.8802304e-05 -0.0044196364 -0.014587879 0.018861109 -329.57702 0 821763 -329.57702 -329.57702 -2.4067896e-06 -0.00038689885 0.0010464212 -0.00066674273 -329.57702 0 Loop time of 0.369663 on 1 procs for 502 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 = -329.57685079 -329.577021132 -329.577021132 Force two-norm initial, final = 0.208626 1.63845e-06 Force max component initial, final = 0.199923 1.30036e-06 Final line search alpha, max atom move = 1 1.30036e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30641 | 0.30641 | 0.30641 | 0.0 | 82.89 Neigh | 0.016218 | 0.016218 | 0.016218 | 0.0 | 4.39 Comm | 0.011722 | 0.011722 | 0.011722 | 0.0 | 3.17 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.11 Other | | 0.03482 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 821763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821763 -329.60017 -329.60017 -116.33905 -5.111733 -25.265165 -318.64026 -329.60017 0 821800 -329.60078 -329.60078 -7.199074 -9.9306392 1.4324972 -13.09908 -329.60078 0 821900 -329.60081 -329.60081 -0.20727263 -0.26130016 -1.4792324 1.1187147 -329.60081 0 822000 -329.60081 -329.60081 -0.49391538 -0.41107504 -0.99408685 -0.076584257 -329.60081 0 822100 -329.60081 -329.60081 -0.3058681 -0.46093774 -0.28481312 -0.17185344 -329.60081 0 822200 -329.60081 -329.60081 0.00047254925 0.048322523 -0.036813971 -0.010090904 -329.60081 0 822300 -329.60081 -329.60081 0.0011792184 0.00047459176 0.00067476762 0.0023882958 -329.60081 0 822400 -329.60081 -329.60081 -0.00033542081 -0.00078865075 -0.00011009813 -0.00010751356 -329.60081 0 822435 -329.60081 -329.60081 3.7053424e-06 0.00013511945 -0.00017742209 5.3418668e-05 -329.60081 0 Loop time of 0.584539 on 1 procs for 672 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600169467 -329.600808991 -329.600808991 Force two-norm initial, final = 0.410549 2.92082e-07 Force max component initial, final = 0.395963 2.20455e-07 Final line search alpha, max atom move = 1 2.20455e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48649 | 0.48649 | 0.48649 | 0.0 | 83.23 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 5.92 Comm | 0.015586 | 0.015586 | 0.015586 | 0.0 | 2.67 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.04711 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 822435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822435 -329.63451 -329.63451 -157.98114 23.649343 -32.81622 -464.77653 -329.63451 0 822500 -329.63587 -329.63587 -4.0768931 1.6962612 -5.9457277 -7.9812127 -329.63587 0 822600 -329.63589 -329.63589 -0.041249771 0.043328167 -0.068155707 -0.098921774 -329.63589 0 822700 -329.63589 -329.63589 -0.0022341456 0.0044443415 0.017619995 -0.028766774 -329.63589 0 822800 -329.63589 -329.63589 -0.00027969673 -0.00030496086 -0.00030839646 -0.00022573286 -329.63589 0 822900 -329.63589 -329.63589 -1.4853966e-06 -1.4591146e-06 -1.459962e-06 -1.5371133e-06 -329.63589 0 823000 -329.63589 -329.63589 3.8198641e-09 -1.2939788e-08 6.2347254e-08 -3.7947873e-08 -329.63589 0 823046 -329.63589 -329.63589 1.5689876e-09 2.2743523e-09 5.0332145e-10 1.929289e-09 -329.63589 0 Loop time of 0.467057 on 1 procs for 611 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 = -329.634514486 -329.635887549 -329.635887549 Force two-norm initial, final = 0.598883 8.36096e-12 Force max component initial, final = 0.577497 2.82534e-12 Final line search alpha, max atom move = 1 2.82534e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38299 | 0.38299 | 0.38299 | 0.0 | 82.00 Neigh | 0.024715 | 0.024715 | 0.024715 | 0.0 | 5.29 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.39 Other | | 0.04284 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 823046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823046 -329.67923 -329.67923 -199.58744 45.174252 -35.577705 -608.35886 -329.67923 0 823100 -329.68156 -329.68156 8.8643431 16.353207 -32.05762 42.297442 -329.68156 0 823200 -329.68161 -329.68161 1.9318911 3.5355114 3.8913957 -1.6312339 -329.68161 0 823300 -329.68161 -329.68161 -0.26118432 0.20609218 -1.2556175 0.26597237 -329.68161 0 823400 -329.68162 -329.68162 0.036551729 0.02719388 0.027535678 0.05492563 -329.68162 0 823500 -329.68162 -329.68162 -0.16914093 -0.14354438 -0.26667202 -0.097206402 -329.68162 0 823600 -329.68162 -329.68162 -0.034969326 -0.0099300845 -0.012272468 -0.082705426 -329.68162 0 823700 -329.68162 -329.68162 -0.078532389 -0.081846055 -0.097076375 -0.056674737 -329.68162 0 823800 -329.68162 -329.68162 0.001025223 0.0040821541 -0.00028597337 -0.00072051165 -329.68162 0 823900 -329.68162 -329.68162 8.8270505e-05 5.4703105e-05 -1.8915894e-06 0.000212 -329.68162 0 824000 -329.68162 -329.68162 2.1557809e-06 1.9271502e-06 1.3657596e-06 3.174433e-06 -329.68162 0 824097 -329.68162 -329.68162 -7.4033317e-10 -5.1145404e-10 8.8914112e-10 -2.5986866e-09 -329.68162 0 Loop time of 0.845135 on 1 procs for 1051 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679226553 -329.681615203 -329.681615203 Force two-norm initial, final = 0.78407 6.32931e-12 Force max component initial, final = 0.755787 3.22863e-12 Final line search alpha, max atom move = 1 3.22863e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7109 | 0.7109 | 0.7109 | 0.0 | 84.12 Neigh | 0.029806 | 0.029806 | 0.029806 | 0.0 | 3.53 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.99 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.12 Other | | 0.07793 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 824097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824097 -329.73408 -329.73408 -245.66727 49.924099 -34.044912 -752.88098 -329.73408 0 824100 -329.73459 -329.73459 254.79224 21.923749 140.52762 601.92535 -329.73459 0 824200 -329.73779 -329.73779 14.996464 0.044809168 21.23356 23.711024 -329.73779 0 824300 -329.7378 -329.7378 1.6165753 1.2213145 3.2116977 0.41671371 -329.7378 0 824400 -329.7378 -329.7378 -0.010605252 -0.020885269 -0.10507943 0.094148943 -329.7378 0 824500 -329.7378 -329.7378 0.028675973 0.035946786 0.015325191 0.034755941 -329.7378 0 824600 -329.7378 -329.7378 -7.1997403e-05 -8.6317215e-05 0.00014225531 -0.0002719303 -329.7378 0 824700 -329.7378 -329.7378 -1.3039773e-05 -5.5171871e-05 5.1061703e-06 1.0946382e-05 -329.7378 0 824800 -329.7378 -329.7378 -5.5794121e-06 -1.3334207e-06 -7.4298272e-06 -7.9749884e-06 -329.7378 0 824826 -329.7378 -329.7378 -1.7395711e-07 -7.602411e-08 -3.1022755e-07 -1.3561967e-07 -329.7378 0 Loop time of 0.659629 on 1 procs for 729 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 = -329.734075407 -329.737796144 -329.737796144 Force two-norm initial, final = 0.968722 1.90845e-09 Force max component initial, final = 0.935153 4.38921e-10 Final line search alpha, max atom move = 1 4.38921e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5454 | 0.5454 | 0.5454 | 0.0 | 82.68 Neigh | 0.040963 | 0.040963 | 0.040963 | 0.0 | 6.21 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 2.74 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.11 Other | | 0.05434 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 824826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824826 -329.79927 -329.79927 -295.89214 38.898394 -30.967985 -895.60682 -329.79927 0 824900 -329.80457 -329.80457 16.305384 24.302352 21.01633 3.5974685 -329.80457 0 825000 -329.80464 -329.80464 -0.41370214 -0.3304893 -0.53808859 -0.37252853 -329.80464 0 825100 -329.80464 -329.80464 -0.72276136 -0.85044386 -0.21368567 -1.1041546 -329.80464 0 825200 -329.80464 -329.80464 0.16177185 -0.020884549 0.21751551 0.2886846 -329.80464 0 825300 -329.80464 -329.80464 -0.012059206 -0.055044876 -0.14069416 0.15956142 -329.80464 0 825400 -329.80464 -329.80464 -0.0058769395 0.022142973 -0.0053746596 -0.034399132 -329.80464 0 825500 -329.80464 -329.80464 0.018181782 -0.0064191951 0.018855166 0.042109374 -329.80464 0 825600 -329.80464 -329.80464 -9.1295911e-05 7.4325054e-05 -0.00045007366 0.00010186088 -329.80464 0 825700 -329.80464 -329.80464 -4.3735631e-07 -3.5082193e-05 4.1155392e-05 -7.3852679e-06 -329.80464 0 825771 -329.80464 -329.80464 1.2971627e-06 1.3229693e-06 9.5842547e-07 1.6100932e-06 -329.80464 0 Loop time of 0.934349 on 1 procs for 945 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.799265456 -329.804638157 -329.804638157 Force two-norm initial, final = 1.15007 2.90346e-09 Force max component initial, final = 1.11217 1.99965e-09 Final line search alpha, max atom move = 1 1.99965e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77954 | 0.77954 | 0.77954 | 0.0 | 83.43 Neigh | 0.045943 | 0.045943 | 0.045943 | 0.0 | 4.92 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.45 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.10 Other | | 0.08487 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 825771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825771 -329.87528 -329.87528 -348.07325 12.878521 -29.906933 -1027.1913 -329.87528 0 825800 -329.88213 -329.88213 14.819957 29.218304 -16.489714 31.73128 -329.88213 0 825900 -329.88253 -329.88253 -4.4624333 1.222409 -4.1605428 -10.449166 -329.88253 0 826000 -329.88255 -329.88255 -7.496905 -6.8413155 -7.78316 -7.8662395 -329.88255 0 826100 -329.88255 -329.88255 0.2620465 0.33289632 1.1700635 -0.71682033 -329.88255 0 826200 -329.88255 -329.88255 0.0036908838 0.002893675 0.0039052321 0.0042737444 -329.88255 0 826300 -329.88255 -329.88255 -2.3162245e-05 -1.0453942e-05 -1.0578556e-05 -4.8454236e-05 -329.88255 0 826351 -329.88255 -329.88255 2.9050654e-07 2.6407885e-07 3.2920279e-07 2.7823799e-07 -329.88255 0 Loop time of 0.519258 on 1 procs for 580 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 = -329.875282025 -329.882547297 -329.882547297 Force two-norm initial, final = 1.31779 6.89893e-10 Force max component initial, final = 1.27521 4.08559e-10 Final line search alpha, max atom move = 1 4.08559e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39726 | 0.39726 | 0.39726 | 0.0 | 76.51 Neigh | 0.046009 | 0.046009 | 0.046009 | 0.0 | 8.86 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 5.60 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04619 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 115 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 : 826351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826351 -329.96241 -329.96241 -394.93094 -22.708983 -30.490307 -1131.5935 -329.96241 0 826400 -329.97128 -329.97128 2.2338467 16.177837 -42.620232 33.143935 -329.97128 0 826500 -329.97158 -329.97158 -0.78743583 2.2784004 -9.539273 4.8985652 -329.97158 0 826600 -329.97158 -329.97158 -0.31538983 -0.61815083 -0.099774572 -0.2282441 -329.97158 0 826700 -329.97158 -329.97158 -0.026172059 0.014988571 -0.081930019 -0.01157473 -329.97158 0 826800 -329.97158 -329.97158 0.021180028 -0.0053293853 -0.046380069 0.11524954 -329.97158 0 826896 -329.97158 -329.97158 1.4691227e-05 9.2221216e-05 -8.7375013e-05 3.9227477e-05 -329.97158 0 Loop time of 0.735931 on 1 procs for 545 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962413612 -329.971581311 -329.971581311 Force two-norm initial, final = 1.45293 5.66294e-07 Force max component initial, final = 1.40435 1.38174e-07 Final line search alpha, max atom move = 1 1.38174e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62362 | 0.62362 | 0.62362 | 0.0 | 84.74 Neigh | 0.031679 | 0.031679 | 0.031679 | 0.0 | 4.30 Comm | 0.013818 | 0.013818 | 0.013818 | 0.0 | 1.88 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.06626 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 826896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826896 -330.05971 -330.05971 -424.45032 -54.588742 -25.07118 -1193.691 -330.05971 0 826900 -330.06325 -330.06325 -1099.025 -1583.4311 -1579.812 -133.83204 -330.06325 0 827000 -330.07035 -330.07035 -5.1639736 9.488972 -32.957227 7.9763344 -330.07035 0 827100 -330.07044 -330.07044 -0.11271595 -0.16577118 -0.092564253 -0.079812422 -330.07044 0 827200 -330.07045 -330.07045 0.41029178 0.94898203 -0.22175849 0.50365181 -330.07045 0 827300 -330.07045 -330.07045 -0.77533184 -1.1548239 0.078777612 -1.2499492 -330.07045 0 827400 -330.07045 -330.07045 -0.0016591575 0.0039902647 -0.0063941032 -0.0025736339 -330.07045 0 827500 -330.07045 -330.07045 -1.6049425e-05 -0.00018483041 0.00010152612 3.5156007e-05 -330.07045 0 827600 -330.07045 -330.07045 1.5070382e-08 3.9932852e-06 8.8217518e-07 -4.8302492e-06 -330.07045 0 827689 -330.07045 -330.07045 1.8171292e-07 2.7777115e-07 5.2493162e-08 2.1487445e-07 -330.07045 0 Loop time of 0.804159 on 1 procs for 793 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059713625 -330.070446504 -330.070446504 Force two-norm initial, final = 1.53588 4.42311e-10 Force max component initial, final = 1.48086 3.44401e-10 Final line search alpha, max atom move = 1 3.44401e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66343 | 0.66343 | 0.66343 | 0.0 | 82.50 Neigh | 0.048022 | 0.048022 | 0.048022 | 0.0 | 5.97 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.50 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.07175 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 125 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 : 827689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827689 -330.16387 -330.16387 -428.56673 -74.754168 -4.5547833 -1206.3912 -330.16387 0 827700 -330.17421 -330.17421 122.73068 291.17489 115.47094 -38.453785 -330.17421 0 827800 -330.17547 -330.17547 -0.69510671 -10.555141 1.2257568 7.2440639 -330.17547 0 827900 -330.17551 -330.17551 3.7838255 5.5126104 3.8418295 1.9970365 -330.17551 0 828000 -330.17551 -330.17551 -1.0724503 -1.9910814 -1.8773798 0.65111039 -330.17551 0 828100 -330.17551 -330.17551 -0.012835536 0.090972745 -0.037589227 -0.091890125 -330.17551 0 828200 -330.17551 -330.17551 -0.0013121808 -0.010901329 0.0026280238 0.004336763 -330.17551 0 828300 -330.17551 -330.17551 -0.00076961165 -0.00055608842 -0.00092515037 -0.00082759615 -330.17551 0 828400 -330.17551 -330.17551 -0.00010933271 -5.9057737e-05 -0.00015969988 -0.0001092405 -330.17551 0 828500 -330.17551 -330.17551 -9.4478447e-10 2.2604071e-08 -1.5211173e-08 -1.0227251e-08 -330.17551 0 828561 -330.17551 -330.17551 -1.8267896e-08 -1.9791945e-08 -3.7189415e-09 -3.1292803e-08 -330.17551 0 Loop time of 0.796034 on 1 procs for 872 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163865895 -330.175507169 -330.175507169 Force two-norm initial, final = 1.5558 4.66539e-11 Force max component initial, final = 1.49605 3.88152e-11 Final line search alpha, max atom move = 1 3.88152e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65791 | 0.65791 | 0.65791 | 0.0 | 82.65 Neigh | 0.042879 | 0.042879 | 0.042879 | 0.0 | 5.39 Comm | 0.021352 | 0.021352 | 0.021352 | 0.0 | 2.68 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.10 Other | | 0.07293 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828561 -330.26898 -330.26898 -410.47253 -94.737841 29.958942 -1166.6387 -330.26898 0 828600 -330.28019 -330.28019 -62.457322 -108.93019 -12.080405 -66.361367 -330.28019 0 828700 -330.28064 -330.28064 0.72771789 -1.8686846 -1.5101534 5.5619917 -330.28064 0 828800 -330.28065 -330.28065 -2.6059097 -3.8867427 -0.2612208 -3.6697656 -330.28065 0 828900 -330.28065 -330.28065 -0.5147016 0.11326274 -1.1990603 -0.45830721 -330.28065 0 829000 -330.28065 -330.28065 -0.035597122 -0.037995931 -0.054996101 -0.013799332 -330.28065 0 829100 -330.28065 -330.28065 -0.0028092876 -0.025275873 0.0044653492 0.012382661 -330.28065 0 829200 -330.28065 -330.28065 -0.00053315241 0.0017464652 -0.0012370178 -0.0021089047 -330.28065 0 829300 -330.28065 -330.28065 -4.2617127e-06 7.6450747e-05 6.3286157e-05 -0.00015252204 -330.28065 0 829400 -330.28065 -330.28065 2.4418641e-09 2.128086e-08 -2.8904135e-08 1.4948867e-08 -330.28065 0 829414 -330.28065 -330.28065 -2.1847749e-09 1.7386226e-10 -7.6892695e-09 9.6108239e-10 -330.28065 0 Loop time of 0.834515 on 1 procs for 853 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268979767 -330.280650049 -330.280650049 Force two-norm initial, final = 1.50929 1.56339e-11 Force max component initial, final = 1.44622 9.52808e-12 Final line search alpha, max atom move = 1 9.52808e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68923 | 0.68923 | 0.68923 | 0.0 | 82.59 Neigh | 0.031334 | 0.031334 | 0.031334 | 0.0 | 3.75 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 2.43 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.09274 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 829414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829414 -330.36745 -330.36745 -374.46049 -128.89074 69.966606 -1064.4573 -330.36745 0 829500 -330.37791 -330.37791 -35.198991 -77.623923 -78.190801 50.217751 -330.37791 0 829600 -330.37804 -330.37804 -1.0118342 -1.9001263 0.47315574 -1.608532 -330.37804 0 829700 -330.37804 -330.37804 -1.0073876 -0.52622756 -1.2989384 -1.1969968 -330.37804 0 829800 -330.37804 -330.37804 0.46660309 0.52574639 0.34536401 0.52869887 -330.37804 0 829900 -330.37804 -330.37804 -0.037648827 0.018911096 -0.017788922 -0.11406866 -330.37804 0 830000 -330.37804 -330.37804 -0.0077624788 0.017027166 0.0082220244 -0.048536626 -330.37804 0 830100 -330.37804 -330.37804 -0.0033510897 -0.010430446 -0.0011884831 0.0015656602 -330.37804 0 830200 -330.37804 -330.37804 -0.0010638558 -0.0014324926 -0.00070131679 -0.0010577581 -330.37804 0 830300 -330.37804 -330.37804 -6.1981083e-06 -6.1376973e-06 -6.9894549e-06 -5.4671728e-06 -330.37804 0 830400 -330.37804 -330.37804 3.3629354e-10 1.1539864e-08 -1.7264633e-08 6.7336497e-09 -330.37804 0 830500 -330.37804 -330.37804 8.4524892e-09 7.9029144e-09 8.7966536e-09 8.6578995e-09 -330.37804 0 830545 -330.37804 -330.37804 3.5602628e-09 1.6592389e-09 3.2130654e-09 5.8084842e-09 -330.37804 0 Loop time of 1.90334 on 1 procs for 1131 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 = -330.367450905 -330.37803692 -330.37803692 Force two-norm initial, final = 1.38653 9.86391e-12 Force max component initial, final = 1.3191 7.20026e-12 Final line search alpha, max atom move = 1 7.20026e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 80.09 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 6.71 Comm | 0.073715 | 0.073715 | 0.073715 | 0.0 | 3.87 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.06 Other | | 0.1761 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 113 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 : 830545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830545 -330.451 -330.451 -312.09537 -169.95382 110.68084 -877.01312 -330.451 0 830600 -330.45885 -330.45885 -15.80745 -52.58903 -32.782657 37.949336 -330.45885 0 830700 -330.4591 -330.4591 4.708382 4.8421094 2.2307699 7.0522666 -330.4591 0 830800 -330.45911 -330.45911 -0.083635571 -0.28175336 0.29374717 -0.26290052 -330.45911 0 830900 -330.45911 -330.45911 -0.16946302 0.007010291 -0.39103459 -0.12436477 -330.45911 0 831000 -330.45911 -330.45911 -0.086299611 -0.081198577 -0.27781094 0.10011069 -330.45911 0 831100 -330.45911 -330.45911 0.00039390461 0.0031548201 -0.0045145293 0.002541423 -330.45911 0 831200 -330.45911 -330.45911 8.4160391e-05 8.6130376e-05 4.1280371e-05 0.00012507043 -330.45911 0 831300 -330.45911 -330.45911 -2.2782337e-07 -2.7460111e-07 -1.8017496e-07 -2.2869405e-07 -330.45911 0 831385 -330.45911 -330.45911 5.1691013e-08 4.5623499e-08 5.3268961e-08 5.6180579e-08 -330.45911 0 Loop time of 0.911444 on 1 procs for 840 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.451002349 -330.459106823 -330.459106823 Force two-norm initial, final = 1.16189 1.11473e-10 Force max component initial, final = 1.08649 6.96202e-11 Final line search alpha, max atom move = 1 6.96202e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77369 | 0.77369 | 0.77369 | 0.0 | 84.89 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 4.84 Comm | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.56 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.10 Other | | 0.06924 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 103 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 : 831385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831385 -330.512 -330.512 -207.56989 -190.81663 151.02312 -582.91615 -330.512 0 831400 -330.51559 -330.51559 -71.077855 -74.701965 -48.555331 -89.976269 -330.51559 0 831500 -330.51624 -330.51624 -5.5312451 -9.8029968 -3.928581 -2.8621574 -330.51624 0 831600 -330.51626 -330.51626 1.7015424 3.0807154 2.2530828 -0.22917088 -330.51626 0 831700 -330.51626 -330.51626 0.45158047 0.62969366 0.43072039 0.29432738 -330.51626 0 831800 -330.51626 -330.51626 -0.0010082574 -0.013303865 -0.0059671636 0.016246256 -330.51626 0 831900 -330.51626 -330.51626 0.0024398338 0.0024487779 0.0025716941 0.0022990296 -330.51626 0 832000 -330.51626 -330.51626 7.4181648e-06 1.0402322e-05 -0.00014210861 0.00015396079 -330.51626 0 832100 -330.51626 -330.51626 3.6599104e-08 2.631304e-06 2.6853967e-06 -5.2069034e-06 -330.51626 0 832200 -330.51626 -330.51626 -3.3374451e-09 -8.3299458e-10 -6.7666125e-09 -2.4127284e-09 -330.51626 0 832282 -330.51626 -330.51626 -4.8640896e-09 5.7335092e-09 -9.5305838e-09 -1.0795194e-08 -330.51626 0 Loop time of 0.826084 on 1 procs for 897 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 = -330.511998986 -330.516260653 -330.516260653 Force two-norm initial, final = 0.81384 1.99885e-11 Force max component initial, final = 0.721956 1.33733e-11 Final line search alpha, max atom move = 1 1.33733e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69594 | 0.69594 | 0.69594 | 0.0 | 84.25 Neigh | 0.03531 | 0.03531 | 0.03531 | 0.0 | 4.27 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 2.82 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.11 Other | | 0.07045 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 832282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832282 -330.54586 -330.54586 -82.923987 -186.52544 187.13269 -249.37921 -330.54586 0 832300 -330.54668 -330.54668 15.888197 42.187076 20.627785 -15.150269 -330.54668 0 832400 -330.54681 -330.54681 4.5280064 -0.18052585 5.9821317 7.7824134 -330.54681 0 832500 -330.54682 -330.54682 0.74738313 -0.4396931 0.25779577 2.4240467 -330.54682 0 832600 -330.54682 -330.54682 1.9850823 2.5510253 -0.026984339 3.431206 -330.54682 0 832700 -330.54682 -330.54682 0.6271732 -0.061891259 0.57759254 1.3658183 -330.54682 0 832800 -330.54682 -330.54682 0.34265692 0.58999102 0.10816448 0.32981527 -330.54682 0 832900 -330.54682 -330.54682 0.1421134 0.18212718 -0.01489589 0.2591089 -330.54682 0 833000 -330.54682 -330.54682 0.26711689 0.39237737 0.24590346 0.16306983 -330.54682 0 833100 -330.54682 -330.54682 0.038955539 0.051852127 0.043111282 0.021903206 -330.54682 0 833189 -330.54682 -330.54682 -0.00040230218 -0.00042201273 -0.00042637853 -0.00035851527 -330.54682 0 Loop time of 0.772889 on 1 procs for 907 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 = -330.54586127 -330.546818786 -330.546818786 Force two-norm initial, final = 0.461488 1.02795e-06 Force max component initial, final = 0.308802 5.27772e-07 Final line search alpha, max atom move = 1 5.27772e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64017 | 0.64017 | 0.64017 | 0.0 | 82.83 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 4.54 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 3.06 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.12 Other | | 0.07291 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 833189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833189 -330.5536 -330.5536 -10.830265 -204.18056 210.95751 -39.267749 -330.5536 0 833200 -330.55371 -330.55371 15.365542 -16.389656 27.363503 35.122777 -330.55371 0 833300 -330.55372 -330.55372 0.1849844 -0.25948735 0.14988003 0.66456051 -330.55372 0 833400 -330.55372 -330.55372 0.052561172 0.062951165 -0.030327022 0.12505937 -330.55372 0 833500 -330.55372 -330.55372 0.072019717 0.12624764 0.11654649 -0.026734985 -330.55372 0 833600 -330.55372 -330.55372 -0.0040417305 -0.0036376048 -0.0085842724 9.6685565e-05 -330.55372 0 833700 -330.55372 -330.55372 -0.0017533263 -0.0012262946 -0.0015416331 -0.0024920513 -330.55372 0 833800 -330.55372 -330.55372 -1.0386688e-06 1.832467e-06 4.1859626e-07 -5.3670697e-06 -330.55372 0 833900 -330.55372 -330.55372 8.329643e-08 -2.1480683e-07 2.7690528e-07 1.8779084e-07 -330.55372 0 834000 -330.55372 -330.55372 -1.8389325e-08 -8.8387899e-08 -3.3628419e-08 6.6848341e-08 -330.55372 0 834035 -330.55372 -330.55372 8.3454565e-10 -1.374205e-09 -2.9045223e-09 6.7823642e-09 -330.55372 0 Loop time of 1.00214 on 1 procs for 846 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 = -330.553600838 -330.553716868 -330.553716868 Force two-norm initial, final = 0.367463 9.77682e-12 Force max component initial, final = 0.261204 8.39799e-12 Final line search alpha, max atom move = 1 8.39799e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84613 | 0.84613 | 0.84613 | 0.0 | 84.43 Neigh | 0.010121 | 0.010121 | 0.010121 | 0.0 | 1.01 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 2.11 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.09 Other | | 0.1237 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 834035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834035 -330.54087 -330.54087 27.064748 -227.50185 220.44948 88.246617 -330.54087 0 834100 -330.54107 -330.54107 -1.46336 -0.67201931 -1.4876111 -2.2304496 -330.54107 0 834200 -330.54107 -330.54107 0.011605243 0.1774521 0.11889218 -0.26152855 -330.54107 0 834300 -330.54107 -330.54107 0.019263826 0.084132623 0.26693244 -0.29327358 -330.54107 0 834400 -330.54107 -330.54107 0.60118966 0.44788347 0.80998528 0.54570024 -330.54107 0 834481 -330.54107 -330.54107 0.007501772 0.0034680554 0.0089682202 0.01006904 -330.54107 0 Loop time of 0.47808 on 1 procs for 446 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 = -330.540872582 -330.54106802 -330.54106802 Force two-norm initial, final = 0.408936 2.31716e-05 Force max component initial, final = 0.281686 1.24666e-05 Final line search alpha, max atom move = 1 1.24666e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 80.78 Neigh | 0.014107 | 0.014107 | 0.014107 | 0.0 | 2.95 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.46 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.06551 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 35 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 : 834481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834481 -330.51357 -330.51357 71.910031 -231.20811 228.9107 218.0275 -330.51357 0 834500 -330.51415 -330.51415 11.098928 19.23061 -3.9577699 18.023942 -330.51415 0 834600 -330.51421 -330.51421 -0.28899496 -0.46911425 -1.2717025 0.87383193 -330.51421 0 834700 -330.51421 -330.51421 0.033539846 0.089291674 -0.015149182 0.026477045 -330.51421 0 834800 -330.51421 -330.51421 -0.018024479 0.041665214 0.036168024 -0.13190667 -330.51421 0 834900 -330.51421 -330.51421 0.055365759 0.06767159 0.030952651 0.067473035 -330.51421 0 835000 -330.51421 -330.51421 -0.0011484351 0.00085796486 0.00083810666 -0.0051413768 -330.51421 0 835100 -330.51421 -330.51421 -0.00012101745 -0.0064267733 0.0019519762 0.0041117448 -330.51421 0 835200 -330.51421 -330.51421 -1.0078805e-06 5.5986559e-05 5.8211801e-05 -0.000117222 -330.51421 0 835300 -330.51421 -330.51421 9.1451764e-08 9.558185e-08 9.3476648e-08 8.5296795e-08 -330.51421 0 835400 -330.51421 -330.51421 2.1937212e-09 -1.6170549e-09 2.0383329e-09 6.1598856e-09 -330.51421 0 Loop time of 0.988568 on 1 procs for 919 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51357281 -330.514205437 -330.514205437 Force two-norm initial, final = 0.49281 9.89334e-12 Force max component initial, final = 0.286281 7.62641e-12 Final line search alpha, max atom move = 1 7.62641e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82177 | 0.82177 | 0.82177 | 0.0 | 83.13 Neigh | 0.04167 | 0.04167 | 0.04167 | 0.0 | 4.22 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 2.30 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.1013 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 835400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835400 -330.47785 -330.47785 102.92263 -218.32616 222.82301 304.27105 -330.47785 0 835500 -330.47887 -330.47887 -3.287718 -1.9785687 -4.9527068 -2.9318785 -330.47887 0 835600 -330.47888 -330.47888 -0.3771763 -0.62142728 -0.92684528 0.41674365 -330.47888 0 835700 -330.47888 -330.47888 0.034575007 0.055738483 -0.077590124 0.12557666 -330.47888 0 835800 -330.47888 -330.47888 -0.0025270568 0.0015615429 0.023686381 -0.032829095 -330.47888 0 835882 -330.47888 -330.47888 2.26959e-05 0.00061226082 -0.0013610022 0.00081682912 -330.47888 0 Loop time of 0.384963 on 1 procs for 482 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 = -330.477845563 -330.478880384 -330.478880384 Force two-norm initial, final = 0.552827 2.71816e-06 Force max component initial, final = 0.37677 1.68509e-06 Final line search alpha, max atom move = 1 1.68509e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31354 | 0.31354 | 0.31354 | 0.0 | 81.45 Neigh | 0.022882 | 0.022882 | 0.022882 | 0.0 | 5.94 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 3.15 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.12 Other | | 0.03586 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 835882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835882 -330.43951 -330.43951 112.29616 -186.42919 197.92226 325.3954 -330.43951 0 835900 -330.44053 -330.44053 -6.7521752 -14.490394 -4.7890553 -0.97707589 -330.44053 0 836000 -330.44061 -330.44061 -1.1228717 -1.62124 -1.0248312 -0.72254392 -330.44061 0 836100 -330.44061 -330.44061 1.4733189 2.7153155 0.12737107 1.5772702 -330.44061 0 836200 -330.44061 -330.44061 0.092849995 0.095403729 0.27321631 -0.09007005 -330.44061 0 836300 -330.44061 -330.44061 -0.00063016358 -0.035605595 0.014971137 0.018743967 -330.44061 0 836323 -330.44061 -330.44061 1.2767558e-05 -4.3951689e-05 0.00018537315 -0.00010311879 -330.44061 0 Loop time of 0.324812 on 1 procs for 441 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 = -330.439511844 -330.440614993 -330.440614993 Force two-norm initial, final = 0.540499 4.29483e-07 Force max component initial, final = 0.402958 2.29546e-07 Final line search alpha, max atom move = 1 2.29546e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26863 | 0.26863 | 0.26863 | 0.0 | 82.70 Neigh | 0.015831 | 0.015831 | 0.015831 | 0.0 | 4.87 Comm | 0.0099142 | 0.0099142 | 0.0099142 | 0.0 | 3.05 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.12 Other | | 0.02995 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 836323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836323 -330.40337 -330.40337 109.64095 -128.14938 161.15399 295.91825 -330.40337 0 836400 -330.40426 -330.40426 -0.67543219 0.84433078 0.26365733 -3.1342847 -330.40426 0 836500 -330.40426 -330.40426 -0.21782728 0.53397473 -0.59116678 -0.5962898 -330.40426 0 836600 -330.40426 -330.40426 0.14727806 0.18219011 0.14350131 0.11614276 -330.40426 0 836700 -330.40426 -330.40426 -0.0094920291 -0.018862616 -0.018820882 0.0092074109 -330.40426 0 836800 -330.40426 -330.40426 -0.004334887 -0.0033494714 -0.0034143443 -0.0062408454 -330.40426 0 836900 -330.40426 -330.40426 -0.00020747234 -0.00023559091 -0.00012784678 -0.00025897931 -330.40426 0 837000 -330.40426 -330.40426 -2.7593114e-05 -3.7303139e-05 -3.4220719e-05 -1.1255485e-05 -330.40426 0 837098 -330.40426 -330.40426 1.8438543e-08 -1.244338e-09 1.9373872e-08 3.7186096e-08 -330.40426 0 Loop time of 1.07068 on 1 procs for 775 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40337049 -330.404262865 -330.404262865 Force two-norm initial, final = 0.461614 5.33286e-11 Force max component initial, final = 0.366485 4.60497e-11 Final line search alpha, max atom move = 1 4.60497e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91008 | 0.91008 | 0.91008 | 0.0 | 85.00 Neigh | 0.0269 | 0.0269 | 0.0269 | 0.0 | 2.51 Comm | 0.034446 | 0.034446 | 0.034446 | 0.0 | 3.22 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.0983 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 837098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837098 -330.37341 -330.37341 101.59944 -47.945032 118.74052 234.00285 -330.37341 0 837100 -330.37346 -330.37346 -7.9927706 15.967334 5.3615298 -45.307176 -330.37346 0 837200 -330.37398 -330.37398 0.12588576 -0.58416193 0.61442364 0.34739559 -330.37398 0 837300 -330.37398 -330.37398 -0.55466642 -0.34924085 -0.067697543 -1.2470609 -330.37398 0 837355 -330.37398 -330.37398 -0.0095940537 0.0055008722 -0.012674569 -0.021608465 -330.37398 0 Loop time of 0.295651 on 1 procs for 257 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373414359 -330.373983989 -330.373983989 Force two-norm initial, final = 0.343771 3.61539e-05 Force max component initial, final = 0.289829 2.67626e-05 Final line search alpha, max atom move = 1 2.67626e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23067 | 0.23067 | 0.23067 | 0.0 | 78.02 Neigh | 0.026878 | 0.026878 | 0.026878 | 0.0 | 9.09 Comm | 0.0066605 | 0.0066605 | 0.0066605 | 0.0 | 2.25 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.09 Other | | 0.03113 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 837355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837355 -330.35274 -330.35274 76.490189 13.021948 71.233076 145.21554 -330.35274 0 837400 -330.35299 -330.35299 -3.6428093 -8.7111483 1.1895188 -3.4067984 -330.35299 0 837500 -330.35299 -330.35299 0.77803627 0.62906546 1.0106462 0.69439709 -330.35299 0 837600 -330.35299 -330.35299 0.0040172738 0.0035562451 0.0051474029 0.0033481735 -330.35299 0 837614 -330.35299 -330.35299 -0.00278522 -0.0055273195 -0.0014541129 -0.0013742275 -330.35299 0 Loop time of 0.193664 on 1 procs for 259 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 = -330.352743175 -330.352990436 -330.352990436 Force two-norm initial, final = 0.210759 7.65709e-06 Force max component initial, final = 0.179875 6.84698e-06 Final line search alpha, max atom move = 1 6.84698e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15516 | 0.15516 | 0.15516 | 0.0 | 80.12 Neigh | 0.01458 | 0.01458 | 0.01458 | 0.0 | 7.53 Comm | 0.0062964 | 0.0062964 | 0.0062964 | 0.0 | 3.25 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.11 Other | | 0.01736 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 837614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837614 -330.34301 -330.34301 21.129767 13.082042 17.953372 32.353887 -330.34301 0 837700 -330.34304 -330.34304 0.11599927 0.12631289 0.14912276 0.072562143 -330.34304 0 837800 -330.34304 -330.34304 0.45037282 0.41359512 0.77899165 0.15853169 -330.34304 0 837900 -330.34304 -330.34304 0.16218775 0.046076093 -0.10202292 0.54251008 -330.34304 0 838000 -330.34304 -330.34304 -0.010777468 -0.012347943 -0.0093232189 -0.010661243 -330.34304 0 838100 -330.34304 -330.34304 -6.4303826e-06 -5.6613202e-06 -6.857763e-06 -6.7720646e-06 -330.34304 0 838200 -330.34304 -330.34304 2.8439699e-09 2.279465e-08 2.626569e-08 -4.0528431e-08 -330.34304 0 838280 -330.34304 -330.34304 2.0937936e-09 2.6962038e-09 2.335648e-09 1.249529e-09 -330.34304 0 Loop time of 0.478191 on 1 procs for 666 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 = -330.343007073 -330.343042843 -330.343042843 Force two-norm initial, final = 0.0546885 4.79188e-12 Force max component initial, final = 0.0400785 3.33994e-12 Final line search alpha, max atom move = 1 3.33994e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41136 | 0.41136 | 0.41136 | 0.0 | 86.03 Neigh | 0.0063992 | 0.0063992 | 0.0063992 | 0.0 | 1.34 Comm | 0.014175 | 0.014175 | 0.014175 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04553 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 20 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 : 838280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838280 -330.34459 -330.34459 -50.755919 -24.71977 -37.538344 -90.009642 -330.34459 0 838300 -330.34464 -330.34464 -0.71026206 2.3278325 -1.5544495 -2.9041692 -330.34464 0 838400 -330.34465 -330.34465 0.18429415 0.26037818 0.078782549 0.21372173 -330.34465 0 838500 -330.34465 -330.34465 0.18370228 0.38867388 -0.080444023 0.24287698 -330.34465 0 838600 -330.34465 -330.34465 0.40411187 0.1885221 0.6717457 0.35206782 -330.34465 0 838700 -330.34465 -330.34465 -0.023676983 -0.10330248 0.018607324 0.013664208 -330.34465 0 838800 -330.34465 -330.34465 -0.0012231896 0.0066278449 -0.012785544 0.0024881299 -330.34465 0 838900 -330.34465 -330.34465 7.6851913e-05 7.3289229e-05 8.5955779e-05 7.131073e-05 -330.34465 0 839000 -330.34465 -330.34465 -2.2426549e-06 -1.5853664e-06 -3.1855182e-06 -1.95708e-06 -330.34465 0 839085 -330.34465 -330.34465 7.9437245e-08 3.107314e-08 3.2259348e-07 -1.1535488e-07 -330.34465 0 Loop time of 0.69073 on 1 procs for 805 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 = -330.344589513 -330.344648036 -330.344648036 Force two-norm initial, final = 0.127304 4.30048e-10 Force max component initial, final = 0.111502 3.99599e-10 Final line search alpha, max atom move = 1 3.99599e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60221 | 0.60221 | 0.60221 | 0.0 | 87.19 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 1.52 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 2.66 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.05866 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 839085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839085 -330.35724 -330.35724 -108.54449 -34.563705 -89.311706 -201.75805 -330.35724 0 839100 -330.35751 -330.35751 7.7974261 2.3926448 10.566765 10.432868 -330.35751 0 839200 -330.35756 -330.35756 0.049342873 -1.071027 1.848398 -0.62934237 -330.35756 0 839300 -330.35756 -330.35756 -0.56632076 -0.36667402 -0.47260465 -0.85968361 -330.35756 0 839400 -330.35756 -330.35756 0.037427284 -0.0088798807 0.14632267 -0.025160934 -330.35756 0 839500 -330.35756 -330.35756 0.0052593278 0.074896572 -0.070650494 0.011531905 -330.35756 0 839600 -330.35756 -330.35756 3.2696023e-05 8.1733826e-05 -7.0042375e-05 8.6396618e-05 -330.35756 0 839700 -330.35756 -330.35756 0.00014947392 9.8152136e-05 0.00049570312 -0.00014543349 -330.35756 0 839800 -330.35756 -330.35756 1.3766546e-06 1.8513407e-06 9.3323572e-07 1.3453873e-06 -330.35756 0 839900 -330.35756 -330.35756 -3.3912437e-08 -4.076551e-08 -6.0309217e-08 -6.6258496e-10 -330.35756 0 839938 -330.35756 -330.35756 7.0415991e-10 -1.7138487e-09 -1.2788732e-09 5.1052016e-09 -330.35756 0 Loop time of 0.692962 on 1 procs for 853 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 = -330.357242615 -330.357561835 -330.357561835 Force two-norm initial, final = 0.28388 1.13386e-11 Force max component initial, final = 0.249922 6.32394e-12 Final line search alpha, max atom move = 1 6.32394e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56441 | 0.56441 | 0.56441 | 0.0 | 81.45 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 2.17 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.91 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.12 Other | | 0.09235 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839938 -330.37974 -330.37974 -137.32092 14.389027 -134.34317 -292.00863 -330.37974 0 840000 -330.38042 -330.38042 2.3000842 13.947704 -1.0158004 -6.031651 -330.38042 0 840100 -330.38044 -330.38044 1.419811 2.7846112 -0.25006992 1.7248918 -330.38044 0 840200 -330.38044 -330.38044 0.36383653 0.3720796 0.51734339 0.20208661 -330.38044 0 840300 -330.38044 -330.38044 1.9570555 2.4387153 1.1341868 2.2982643 -330.38044 0 840400 -330.38044 -330.38044 -0.015439499 0.018546399 -0.027981091 -0.036883804 -330.38044 0 840500 -330.38044 -330.38044 -0.018996379 -0.029147059 0.0073623297 -0.035204406 -330.38044 0 840600 -330.38044 -330.38044 -0.003527398 0.0007551188 -0.010175552 -0.0011617606 -330.38044 0 840700 -330.38044 -330.38044 -7.6215307e-08 -2.7290416e-05 3.6374344e-05 -9.3125738e-06 -330.38044 0 840800 -330.38044 -330.38044 1.9688434e-07 1.6727214e-07 2.6571594e-07 1.5766493e-07 -330.38044 0 840841 -330.38044 -330.38044 3.1724868e-09 -3.6137677e-09 2.7113455e-09 1.0419883e-08 -330.38044 0 Loop time of 0.825232 on 1 procs for 903 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 = -330.379740475 -330.380444145 -330.380444145 Force two-norm initial, final = 0.409519 2.09723e-11 Force max component initial, final = 0.361682 1.29066e-11 Final line search alpha, max atom move = 1 1.29066e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66905 | 0.66905 | 0.66905 | 0.0 | 81.07 Neigh | 0.041645 | 0.041645 | 0.041645 | 0.0 | 5.05 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 5.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.11 Other | | 0.06967 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 840841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840841 -330.40954 -330.40954 -149.71106 87.248758 -174.25843 -362.12351 -330.40954 0 840900 -330.41062 -330.41062 -0.67258412 -4.4871162 -0.12001779 2.5893816 -330.41062 0 841000 -330.41066 -330.41066 0.24931882 0.18358697 0.19243587 0.37193363 -330.41066 0 841069 -330.41066 -330.41066 -0.014479021 -0.021196259 -0.0064876382 -0.015753167 -330.41066 0 Loop time of 0.212693 on 1 procs for 228 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409538994 -330.410661155 -330.410661155 Force two-norm initial, final = 0.522382 5.00603e-05 Force max component initial, final = 0.448471 2.62426e-05 Final line search alpha, max atom move = 1 2.62426e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15719 | 0.15719 | 0.15719 | 0.0 | 73.90 Neigh | 0.028412 | 0.028412 | 0.028412 | 0.0 | 13.36 Comm | 0.0076709 | 0.0076709 | 0.0076709 | 0.0 | 3.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.11 Other | | 0.01916 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 841069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841069 -330.44328 -330.44328 -159.06372 141.9921 -210.31207 -408.8712 -330.44328 0 841100 -330.44461 -330.44461 16.467368 5.6536549 13.789031 29.959419 -330.44461 0 841200 -330.44476 -330.44476 4.316807 -0.1112689 6.5934239 6.4682659 -330.44476 0 841300 -330.44476 -330.44476 -0.32703761 -0.51556357 0.28868102 -0.75423028 -330.44476 0 841400 -330.44476 -330.44476 -0.065350403 0.14939871 -0.047324776 -0.29812515 -330.44476 0 841500 -330.44476 -330.44476 -0.00097238332 0.0011318083 -0.0058291925 0.0017802342 -330.44476 0 841600 -330.44476 -330.44476 2.2049979e-06 3.6875093e-05 -3.5822089e-06 -2.667789e-05 -330.44476 0 841700 -330.44476 -330.44476 4.7888813e-07 3.5519089e-07 -1.2456057e-08 1.0939296e-06 -330.44476 0 841714 -330.44476 -330.44476 -4.6727664e-08 -3.4566139e-07 1.1860408e-06 -9.8056238e-07 -330.44476 0 Loop time of 0.532784 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443276641 -330.44475702 -330.44475702 Force two-norm initial, final = 0.609666 1.9584e-09 Force max component initial, final = 0.506298 1.4686e-09 Final line search alpha, max atom move = 1 1.4686e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43733 | 0.43733 | 0.43733 | 0.0 | 82.08 Neigh | 0.025173 | 0.025173 | 0.025173 | 0.0 | 4.72 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.13 Other | | 0.0522 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 841714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841714 -330.4769 -330.4769 -157.56416 176.3669 -238.98877 -410.0706 -330.4769 0 841800 -330.47845 -330.47845 -25.993119 -31.081801 -28.075548 -18.822007 -330.47845 0 841900 -330.47846 -330.47846 0.017649796 0.051507333 -0.04408467 0.045526726 -330.47846 0 842000 -330.47846 -330.47846 -0.062569207 0.29132076 0.1355918 -0.61462018 -330.47846 0 842100 -330.47846 -330.47846 -5.9476544e-05 -0.013323654 0.01634198 -0.0031967557 -330.47846 0 842194 -330.47846 -330.47846 -2.1210022e-05 -3.6791707e-05 -4.0923527e-06 -2.2746007e-05 -330.47846 0 Loop time of 0.48997 on 1 procs for 480 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 = -330.476902828 -330.478463613 -330.478463613 Force two-norm initial, final = 0.639652 9.88813e-08 Force max component initial, final = 0.507709 4.55304e-08 Final line search alpha, max atom move = 1 4.55304e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38666 | 0.38666 | 0.38666 | 0.0 | 78.91 Neigh | 0.050133 | 0.050133 | 0.050133 | 0.0 | 10.23 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 2.78 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.10 Other | | 0.03901 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 842194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842194 -330.50499 -330.50499 -128.18359 203.742 -253.92352 -334.36925 -330.50499 0 842200 -330.5057 -330.5057 210.84141 235.39548 186.14835 210.9804 -330.5057 0 842300 -330.5061 -330.5061 -2.4546409 -8.3174525 -7.7684532 8.7219831 -330.5061 0 842400 -330.50612 -330.50612 0.13092902 -1.5434367 3.5082432 -1.5720195 -330.50612 0 842500 -330.50613 -330.50613 0.079607619 -0.1674491 -0.13183548 0.53810744 -330.50613 0 842600 -330.50613 -330.50613 0.01210505 0.011147378 0.033312068 -0.0081442954 -330.50613 0 842700 -330.50613 -330.50613 -1.0156135e-05 8.9638576e-05 -5.1763599e-05 -6.8343383e-05 -330.50613 0 842800 -330.50613 -330.50613 -1.231664e-06 1.8331014e-06 -3.3823788e-06 -2.1457147e-06 -330.50613 0 842900 -330.50613 -330.50613 5.2153194e-10 1.0944272e-09 -9.9005427e-10 1.4602229e-09 -330.50613 0 842931 -330.50613 -330.50613 -1.4672958e-09 -1.6331743e-09 -1.3492405e-09 -1.4194727e-09 -330.50613 0 Loop time of 0.717325 on 1 procs for 737 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 = -330.504989418 -330.506125088 -330.506125088 Force two-norm initial, final = 0.586881 3.66767e-12 Force max component initial, final = 0.413921 2.02073e-12 Final line search alpha, max atom move = 1 2.02073e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58979 | 0.58979 | 0.58979 | 0.0 | 82.22 Neigh | 0.044359 | 0.044359 | 0.044359 | 0.0 | 6.18 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 2.97 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.11 Other | | 0.0609 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 119 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 : 842931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842931 -330.52047 -330.52047 -64.017536 228.48039 -251.09992 -169.43307 -330.52047 0 843000 -330.52087 -330.52087 -13.187213 -1.8880759 -2.4764796 -35.197084 -330.52087 0 843100 -330.52088 -330.52088 0.25091697 0.20572465 -0.99793643 1.5449627 -330.52088 0 843200 -330.52088 -330.52088 -0.067369732 0.082046265 0.15500461 -0.43916007 -330.52088 0 843300 -330.52088 -330.52088 1.4240679 1.4538772 0.93916686 1.8791596 -330.52088 0 843400 -330.52088 -330.52088 0.0051279324 0.0067215261 0.0043856536 0.0042766174 -330.52088 0 843500 -330.52088 -330.52088 0.00082259049 -0.003729001 0.0014044852 0.0047922873 -330.52088 0 843506 -330.52088 -330.52088 0.00056330521 -0.00030753022 0.00080826359 0.0011891822 -330.52088 0 Loop time of 0.543477 on 1 procs for 575 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 = -330.520470538 -330.520882488 -330.520882488 Force two-norm initial, final = 0.472931 2.27775e-06 Force max component initial, final = 0.310801 1.47203e-06 Final line search alpha, max atom move = 1 1.47203e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44508 | 0.44508 | 0.44508 | 0.0 | 81.90 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 3.93 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 2.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.06049 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 843506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843506 -330.51617 -330.51617 18.264475 242.13262 -236.85717 49.517975 -330.51617 0 843600 -330.51633 -330.51633 0.30971778 0.45407872 0.7155567 -0.24048207 -330.51633 0 843700 -330.51633 -330.51633 1.015076 2.6828077 -0.043196147 0.40561651 -330.51633 0 843800 -330.51633 -330.51633 0.1639385 0.74743063 -0.37308156 0.11746643 -330.51633 0 843900 -330.51633 -330.51633 -0.084434221 -0.095741137 -0.11780401 -0.039757516 -330.51633 0 844000 -330.51633 -330.51633 -0.10858522 -0.10867795 -0.088610607 -0.1284671 -330.51633 0 844061 -330.51633 -330.51633 -0.0001754609 -0.00049659303 -0.0010037654 0.00097397569 -330.51633 0 Loop time of 0.415936 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516166064 -330.516332486 -330.516332486 Force two-norm initial, final = 0.424454 5.77768e-06 Force max component initial, final = 0.299682 1.24278e-06 Final line search alpha, max atom move = 1 1.24278e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35331 | 0.35331 | 0.35331 | 0.0 | 84.94 Neigh | 0.0072663 | 0.0072663 | 0.0072663 | 0.0 | 1.75 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 3.18 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.13 Other | | 0.04148 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 844061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844061 -330.48572 -330.48572 178.38003 296.25696 -210.78882 449.67195 -330.48572 0 844100 -330.4875 -330.4875 -0.9017278 -10.51933 58.133898 -50.319751 -330.4875 0 844200 -330.48762 -330.48762 -18.069317 -21.356543 -1.7676374 -31.083771 -330.48762 0 844300 -330.48762 -330.48762 -1.6628554 -0.70668128 -2.1906885 -2.0911965 -330.48762 0 844400 -330.48762 -330.48762 0.21776299 0.46157833 0.11395285 0.077757789 -330.48762 0 844500 -330.48762 -330.48762 0.0059354749 -0.0064572637 0.013301975 0.010961714 -330.48762 0 844600 -330.48762 -330.48762 -0.00231415 0.014667446 -0.015553501 -0.0060563946 -330.48762 0 844700 -330.48762 -330.48762 -0.00015594281 -0.00013045682 -0.00012835739 -0.00020901421 -330.48762 0 844800 -330.48762 -330.48762 1.2363221e-06 1.2919622e-06 1.1445886e-06 1.2724157e-06 -330.48762 0 844817 -330.48762 -330.48762 -1.2313086e-06 1.5271443e-06 -4.2705753e-06 -9.5049471e-07 -330.48762 0 Loop time of 0.651782 on 1 procs for 756 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.485717319 -330.487621935 -330.487621935 Force two-norm initial, final = 0.733255 5.79555e-09 Force max component initial, final = 0.556559 5.2884e-09 Final line search alpha, max atom move = 1 5.2884e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53412 | 0.53412 | 0.53412 | 0.0 | 81.95 Neigh | 0.030723 | 0.030723 | 0.030723 | 0.0 | 4.71 Comm | 0.020069 | 0.020069 | 0.020069 | 0.0 | 3.08 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.06589 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 79 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 : 844817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844817 -330.42503 -330.42503 392.0206 357.00859 -171.68429 990.73748 -330.42503 0 844900 -330.43213 -330.43213 -8.4238034 -31.852702 -1.3894288 7.9707205 -330.43213 0 845000 -330.43229 -330.43229 -3.0666972 -4.6053854 -2.0292844 -2.5654218 -330.43229 0 845100 -330.43229 -330.43229 0.05441797 0.21149268 0.66849548 -0.71673425 -330.43229 0 845200 -330.43229 -330.43229 0.0010134717 3.5389005e-05 0.0004194321 0.002585594 -330.43229 0 845300 -330.43229 -330.43229 6.1425021e-06 0.00016250232 7.6046305e-05 -0.00022012112 -330.43229 0 845400 -330.43229 -330.43229 4.6445907e-07 3.3054766e-07 5.7521464e-07 4.8761493e-07 -330.43229 0 845466 -330.43229 -330.43229 -3.9109958e-09 7.2928108e-11 -2.8589783e-08 1.6783867e-08 -330.43229 0 Loop time of 0.511717 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425030095 -330.432293661 -330.432293661 Force two-norm initial, final = 1.36444 5.27369e-11 Force max component initial, final = 1.22641 3.54128e-11 Final line search alpha, max atom move = 1 3.54128e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41506 | 0.41506 | 0.41506 | 0.0 | 81.11 Neigh | 0.029613 | 0.029613 | 0.029613 | 0.0 | 5.79 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 3.31 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04937 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 845466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845466 -330.34276 -330.34276 496.85449 308.49958 -125.1547 1307.2186 -330.34276 0 845500 -330.35397 -330.35397 -71.504906 -74.288878 -37.397877 -102.82796 -330.35397 0 845600 -330.3545 -330.3545 1.477967 1.1227203 1.0149161 2.2962645 -330.3545 0 845700 -330.3545 -330.3545 -0.64180175 -0.3520772 -0.56595587 -1.0073722 -330.3545 0 845800 -330.3545 -330.3545 -0.86864952 0.25498016 -1.2272872 -1.6336416 -330.3545 0 845900 -330.35451 -330.35451 -0.12590721 -0.1216862 -0.13433219 -0.12170324 -330.35451 0 846000 -330.35451 -330.35451 -0.06201897 -0.11570966 -0.025962836 -0.044384416 -330.35451 0 846100 -330.35451 -330.35451 -0.11771054 -0.1944111 -0.094921753 -0.063798773 -330.35451 0 846200 -330.35451 -330.35451 -0.0064287299 -0.003487523 -0.0087293853 -0.0070692815 -330.35451 0 846300 -330.35451 -330.35451 -1.4618226e-06 -3.0997174e-06 7.8403989e-05 -7.968974e-05 -330.35451 0 846400 -330.35451 -330.35451 7.3384899e-08 2.5989307e-07 -9.0353889e-09 -3.0702981e-08 -330.35451 0 846477 -330.35451 -330.35451 2.9026281e-09 -5.2383438e-09 5.9323191e-09 8.013909e-09 -330.35451 0 Loop time of 0.853248 on 1 procs for 1011 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 = -330.342757827 -330.354505849 -330.354505849 Force two-norm initial, final = 1.73064 1.62961e-11 Force max component initial, final = 1.61862 9.91956e-12 Final line search alpha, max atom move = 1 9.91956e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70313 | 0.70313 | 0.70313 | 0.0 | 82.41 Neigh | 0.048788 | 0.048788 | 0.048788 | 0.0 | 5.72 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 2.92 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.11 Other | | 0.07524 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 846477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846477 -330.24795 -330.24795 531.53345 221.03134 -79.813619 1453.3826 -330.24795 0 846500 -330.2611 -330.2611 -25.658333 -27.842181 -29.215885 -19.916932 -330.2611 0 846600 -330.26189 -330.26189 -12.477483 -18.82338 2.5785859 -21.187655 -330.26189 0 846700 -330.26193 -330.26193 1.0969055 0.93097098 -0.47636106 2.8361066 -330.26193 0 846800 -330.26193 -330.26193 0.1878766 0.10151511 0.17219966 0.28991503 -330.26193 0 846900 -330.26193 -330.26193 0.18682855 0.036059913 0.17068671 0.35373901 -330.26193 0 847000 -330.26193 -330.26193 0.01320955 0.010285443 0.011864637 0.017478569 -330.26193 0 847100 -330.26193 -330.26193 0.00011937069 8.0649382e-05 4.7891187e-05 0.00022957151 -330.26193 0 847200 -330.26193 -330.26193 4.4378139e-07 3.6975247e-07 2.9276398e-07 6.6882771e-07 -330.26193 0 847252 -330.26193 -330.26193 -6.1525967e-08 -4.1677674e-08 -4.4704733e-08 -9.8195495e-08 -330.26193 0 Loop time of 0.969672 on 1 procs for 775 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.247948129 -330.261932549 -330.261932549 Force two-norm initial, final = 1.89229 1.46627e-10 Force max component initial, final = 1.80022 1.21588e-10 Final line search alpha, max atom move = 1 1.21588e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84357 | 0.84357 | 0.84357 | 0.0 | 86.99 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 2.87 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 3.61 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.08 Other | | 0.06234 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 847252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847252 -330.14785 -330.14785 539.43044 146.7314 -36.494775 1508.0547 -330.14785 0 847300 -330.16209 -330.16209 -11.909244 2.7054086 -12.770744 -25.662397 -330.16209 0 847400 -330.16242 -330.16242 -3.6516893 -0.67227735 -11.126929 0.84413876 -330.16242 0 847500 -330.16243 -330.16243 0.056544169 1.3604193 -0.014382593 -1.1764042 -330.16243 0 847600 -330.16243 -330.16243 0.00031082047 0.0001767089 -4.6632391e-05 0.00080238489 -330.16243 0 847638 -330.16243 -330.16243 0.0016898413 0.0056578715 0.0027847154 -0.003373063 -330.16243 0 Loop time of 0.349161 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.14785353 -330.16242551 -330.16242551 Force two-norm initial, final = 1.94913 9.04793e-06 Force max component initial, final = 1.86863 7.01506e-06 Final line search alpha, max atom move = 1 7.01506e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26429 | 0.26429 | 0.26429 | 0.0 | 75.69 Neigh | 0.040528 | 0.040528 | 0.040528 | 0.0 | 11.61 Comm | 0.012247 | 0.012247 | 0.012247 | 0.0 | 3.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.11 Other | | 0.03162 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 847638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847638 -330.04913 -330.04913 535.62301 100.89845 2.2587703 1503.7118 -330.04913 0 847700 -330.06283 -330.06283 14.581945 32.138959 9.6234222 1.9834548 -330.06283 0 847800 -330.06312 -330.06312 1.0301088 3.1311553 -6.7922761 6.7514473 -330.06312 0 847900 -330.06312 -330.06312 -1.0165523 -1.0695803 -1.2449175 -0.73515926 -330.06312 0 848000 -330.06312 -330.06312 -2.7478939 -3.4040246 -2.8210654 -2.0185916 -330.06312 0 848100 -330.06312 -330.06312 0.26652631 0.29583259 0.16229964 0.34144671 -330.06312 0 848200 -330.06312 -330.06312 0.046277663 -0.026514989 0.071501167 0.093846811 -330.06312 0 848300 -330.06312 -330.06312 0.047440635 0.0049877177 0.078812216 0.058521972 -330.06312 0 848400 -330.06312 -330.06312 0.00025147757 2.1088262e-05 0.0019965595 -0.0012632151 -330.06312 0 848500 -330.06312 -330.06312 0.00018069072 0.00018674592 0.00018928095 0.00016604527 -330.06312 0 848600 -330.06312 -330.06312 4.1189956e-09 -3.4714146e-07 -1.4656859e-07 5.0606704e-07 -330.06312 0 848685 -330.06312 -330.06312 -2.6913818e-08 -4.2576628e-08 -1.7142956e-08 -2.1021869e-08 -330.06312 0 Loop time of 1.11143 on 1 procs for 1047 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 = -330.049127145 -330.063121064 -330.063121064 Force two-norm initial, final = 1.93757 6.96602e-11 Force max component initial, final = 1.86397 5.28105e-11 Final line search alpha, max atom move = 1 5.28105e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90839 | 0.90839 | 0.90839 | 0.0 | 81.73 Neigh | 0.058965 | 0.058965 | 0.058965 | 0.0 | 5.31 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 2.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0055981 | 0.0055981 | 0.0055981 | 0.0 | 0.50 Other | | 0.1123 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 848685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848685 -329.957 -329.957 513.04836 67.41145 27.640336 1444.0933 -329.957 0 848700 -329.96839 -329.96839 -82.081848 -229.39399 -50.461538 33.609985 -329.96839 0 848800 -329.96947 -329.96947 -12.360638 -9.1229106 -11.74835 -16.210652 -329.96947 0 848900 -329.96948 -329.96948 -0.40228265 -0.67364326 -0.97999728 0.44679259 -329.96948 0 849000 -329.96948 -329.96948 -0.47680442 -0.43640903 -0.6612691 -0.33273511 -329.96948 0 849100 -329.96948 -329.96948 -0.47651198 -1.2426203 0.29340844 -0.48032409 -329.96948 0 849200 -329.96948 -329.96948 -0.00010162194 0.02616825 -0.017456418 -0.0090166975 -329.96948 0 849300 -329.96948 -329.96948 -0.0070297359 -0.010654651 -0.0036432344 -0.006791322 -329.96948 0 849400 -329.96948 -329.96948 -0.00017252809 -0.00047777317 0.00015611323 -0.00019592434 -329.96948 0 849500 -329.96948 -329.96948 -1.6773319e-06 -1.5923805e-06 -2.0065856e-06 -1.4330295e-06 -329.96948 0 849568 -329.96948 -329.96948 4.4462379e-08 5.5839185e-08 2.3015431e-08 5.4532521e-08 -329.96948 0 Loop time of 0.673864 on 1 procs for 883 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 = -329.95699776 -329.969478149 -329.969478149 Force two-norm initial, final = 1.85785 1.02905e-10 Force max component initial, final = 1.79079 6.92865e-11 Final line search alpha, max atom move = 1 6.92865e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55599 | 0.55599 | 0.55599 | 0.0 | 82.51 Neigh | 0.031661 | 0.031661 | 0.031661 | 0.0 | 4.70 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.13 Other | | 0.064 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849568 -329.87411 -329.87411 464.70115 26.33908 35.030182 1332.7342 -329.87411 0 849600 -329.88402 -329.88402 -13.976188 -40.523993 -8.9519831 7.5474125 -329.88402 0 849700 -329.88444 -329.88444 2.503303 2.9481221 5.2458421 -0.68405526 -329.88444 0 849800 -329.88445 -329.88445 -0.67361664 -0.81416918 -0.6101086 -0.59657214 -329.88445 0 849900 -329.88445 -329.88445 0.016944653 -0.05299883 0.054012919 0.049819869 -329.88445 0 850000 -329.88445 -329.88445 -5.672461e-05 0.00539021 -0.0038688207 -0.0016915631 -329.88445 0 850100 -329.88445 -329.88445 1.1840568e-05 1.9667323e-05 3.7879825e-06 1.2066397e-05 -329.88445 0 850194 -329.88445 -329.88445 -4.8406076e-08 -6.1561878e-08 -3.5469033e-08 -4.8187317e-08 -329.88445 0 Loop time of 0.688711 on 1 procs for 626 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 = -329.874112775 -329.88445141 -329.88445141 Force two-norm initial, final = 1.71251 1.22277e-10 Force max component initial, final = 1.65336 7.6414e-11 Final line search alpha, max atom move = 1 7.6414e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57919 | 0.57919 | 0.57919 | 0.0 | 84.10 Neigh | 0.040185 | 0.040185 | 0.040185 | 0.0 | 5.83 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 2.47 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05156 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 850194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850194 -329.88117 -329.88117 17.839993 6.8470962 -6.7369325 53.409816 -329.88117 0 850200 -329.88118 -329.88118 11.186153 3.0108165 15.563679 14.983963 -329.88118 0 850300 -329.88118 -329.88118 0.17175918 0.10581094 1.5204052 -1.1109386 -329.88118 0 850400 -329.88118 -329.88118 0.017940455 0.14058525 0.22795616 -0.31472004 -329.88118 0 850500 -329.88118 -329.88118 -0.18825656 -0.15279005 -0.20567811 -0.20630151 -329.88118 0 850600 -329.88118 -329.88118 0.066599629 -0.023968482 0.10623545 0.11753191 -329.88118 0 850700 -329.88118 -329.88118 0.00019384055 -0.0024035367 7.8485243e-05 0.0029065731 -329.88118 0 850800 -329.88118 -329.88118 -1.4993204e-06 -8.9288026e-06 9.1737625e-07 3.5134652e-06 -329.88118 0 850884 -329.88118 -329.88118 -5.1766201e-07 6.2732605e-07 -5.1591354e-06 2.9788233e-06 -329.88118 0 Loop time of 0.66002 on 1 procs for 690 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 = -329.881168268 -329.881184752 -329.881184752 Force two-norm initial, final = 0.0693219 7.51134e-09 Force max component initial, final = 0.0662835 6.40284e-09 Final line search alpha, max atom move = 1 6.40284e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55318 | 0.55318 | 0.55318 | 0.0 | 83.81 Neigh | 0.0076752 | 0.0076752 | 0.0076752 | 0.0 | 1.16 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.50 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.08186 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 850884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850884 -329.7976 -329.7976 399.53901 -18.233831 29.242006 1187.6089 -329.7976 0 850900 -329.80496 -329.80496 281.64168 111.45187 495.43099 238.04217 -329.80496 0 851000 -329.80562 -329.80562 -7.434055 -7.0338967 -5.5176322 -9.7506361 -329.80562 0 851100 -329.80563 -329.80563 -0.41913942 -1.0642847 -0.14043171 -0.05270183 -329.80563 0 851200 -329.80563 -329.80563 -0.16969841 -0.07553351 0.3426177 -0.77617944 -329.80563 0 851300 -329.80563 -329.80563 0.84545463 0.050716814 1.5735853 0.91206183 -329.80563 0 851400 -329.80563 -329.80563 0.35480934 0.65477395 0.31392553 0.095728525 -329.80563 0 851500 -329.80563 -329.80563 0.10149027 0.038788797 0.17157086 0.094111166 -329.80563 0 851600 -329.80563 -329.80563 0.60658918 0.51094443 0.85630687 0.45251625 -329.80563 0 851700 -329.80563 -329.80563 -0.0023672798 -0.0092842381 0.0079808837 -0.0057984851 -329.80563 0 851800 -329.80563 -329.80563 0.00014427373 0.0002183634 4.5121518e-05 0.00016933627 -329.80563 0 851900 -329.80563 -329.80563 -6.9859717e-06 -6.0237503e-06 -1.1035965e-05 -3.8981993e-06 -329.80563 0 851979 -329.80563 -329.80563 -1.5041129e-08 -1.3365445e-07 -2.4265831e-08 1.1279689e-07 -329.80563 0 Loop time of 0.985651 on 1 procs for 1095 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 = -329.797600326 -329.80563128 -329.80563128 Force two-norm initial, final = 1.52531 2.23662e-10 Force max component initial, final = 1.47389 1.65953e-10 Final line search alpha, max atom move = 1 1.65953e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82988 | 0.82988 | 0.82988 | 0.0 | 84.20 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 3.98 Comm | 0.028333 | 0.028333 | 0.028333 | 0.0 | 2.87 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.11 Other | | 0.0869 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 97 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 : 851979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851979 -329.73363 -329.73363 335.08 -48.988595 27.801118 1026.4275 -329.73363 0 852000 -329.73919 -329.73919 99.707046 230.75187 109.35162 -40.982348 -329.73919 0 852100 -329.73954 -329.73954 -1.0190961 -1.4375431 -2.3109887 0.69124338 -329.73954 0 852200 -329.73956 -329.73956 -0.073800879 -0.18143215 -0.080322359 0.040351873 -329.73956 0 852300 -329.73956 -329.73956 -0.086739655 -0.09170637 -0.096200523 -0.07231207 -329.73956 0 852400 -329.73956 -329.73956 -0.0036835521 -0.0017293438 -0.00015015902 -0.0091711535 -329.73956 0 852500 -329.73956 -329.73956 -4.360968e-05 -3.8438475e-05 -3.654667e-05 -5.5843893e-05 -329.73956 0 852600 -329.73956 -329.73956 -5.6161921e-08 -6.7280406e-08 -9.0927329e-08 -1.0278028e-08 -329.73956 0 852678 -329.73956 -329.73956 8.4798023e-09 6.2165325e-09 2.5335415e-09 1.6689333e-08 -329.73956 0 Loop time of 1.14096 on 1 procs for 699 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 = -329.733628738 -329.739555706 -329.739555706 Force two-norm initial, final = 1.31932 2.85606e-11 Force max component initial, final = 1.27426 2.07167e-11 Final line search alpha, max atom move = 1 2.07167e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98948 | 0.98948 | 0.98948 | 0.0 | 86.72 Neigh | 0.047081 | 0.047081 | 0.047081 | 0.0 | 4.13 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 3.04 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.0689 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 91 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 : 852678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852678 -329.67889 -329.67889 277.47486 -59.093544 31.018951 860.49916 -329.67889 0 852700 -329.68276 -329.68276 -34.366344 -22.738098 76.073013 -156.43395 -329.68276 0 852800 -329.68302 -329.68302 -5.0742485 -10.871671 3.0965733 -7.4476473 -329.68302 0 852900 -329.68303 -329.68303 -2.5612761 -2.8686773 -2.4735613 -2.3415896 -329.68303 0 853000 -329.68303 -329.68303 0.087269027 0.11549528 0.11700746 0.029304338 -329.68303 0 853100 -329.68303 -329.68303 -0.0051774541 -0.0049748046 -0.0054024539 -0.0051551039 -329.68303 0 853200 -329.68303 -329.68303 -4.4733635e-06 -6.2447755e-05 -4.2339406e-05 9.136707e-05 -329.68303 0 853300 -329.68303 -329.68303 -3.7053747e-08 -6.9185882e-08 2.2405369e-09 -4.4215897e-08 -329.68303 0 853384 -329.68303 -329.68303 -1.2153599e-08 -1.0209831e-08 -1.0940667e-08 -1.5310299e-08 -329.68303 0 Loop time of 1.1338 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678885228 -329.683033557 -329.683033557 Force two-norm initial, final = 1.10745 2.77233e-11 Force max component initial, final = 1.06856 1.90106e-11 Final line search alpha, max atom move = 1 1.90106e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92653 | 0.92653 | 0.92653 | 0.0 | 81.72 Neigh | 0.04875 | 0.04875 | 0.04875 | 0.0 | 4.30 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 1.58 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.1397 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 77 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 : 853384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853384 -329.63367 -329.63367 225.45658 -51.668145 35.151909 692.88597 -329.63367 0 853400 -329.63608 -329.63608 -117.66715 -131.56607 -81.351166 -140.08422 -329.63608 0 853500 -329.63637 -329.63637 1.5075133 3.7958438 0.021187174 0.70550888 -329.63637 0 853600 -329.63637 -329.63637 1.1291511 2.2139804 1.1752548 -0.0017817313 -329.63637 0 853700 -329.63637 -329.63637 0.49850767 1.0985844 0.51532424 -0.11838561 -329.63637 0 853800 -329.63637 -329.63637 -0.012291921 -0.03708153 -0.03077598 0.030981745 -329.63637 0 853900 -329.63637 -329.63637 -0.0059431066 0.0050475436 0.018637669 -0.041514532 -329.63637 0 854000 -329.63637 -329.63637 -0.013680885 0.010233871 -0.0072397671 -0.04403676 -329.63637 0 854077 -329.63637 -329.63637 0.0060912118 0.014573212 -0.0092951726 0.012995596 -329.63637 0 Loop time of 0.661529 on 1 procs for 693 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.633671741 -329.636371071 -329.636371071 Force two-norm initial, final = 0.892593 3.03813e-05 Force max component initial, final = 0.860623 1.81066e-05 Final line search alpha, max atom move = 1 1.81066e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55914 | 0.55914 | 0.55914 | 0.0 | 84.52 Neigh | 0.035083 | 0.035083 | 0.035083 | 0.0 | 5.30 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 2.54 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.10 Other | | 0.04969 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 854077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854077 -329.59851 -329.59851 177.68696 -28.402381 35.602201 525.86105 -329.59851 0 854100 -329.59994 -329.59994 -0.53863715 49.767423 -7.5647626 -43.818572 -329.59994 0 854200 -329.60008 -329.60008 -0.18325641 -0.21311392 -0.10454169 -0.23211362 -329.60008 0 854300 -329.60008 -329.60008 0.010728919 -0.039417153 0.21236933 -0.14076542 -329.60008 0 854400 -329.60008 -329.60008 -0.0052298205 0.012852113 -0.023001128 -0.005540446 -329.60008 0 854434 -329.60008 -329.60008 -0.00083465475 -0.0015506037 -0.0013487036 0.00039534312 -329.60008 0 Loop time of 0.496276 on 1 procs for 357 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.598511683 -329.600084262 -329.600084262 Force two-norm initial, final = 0.677289 4.28729e-06 Force max component initial, final = 0.653292 1.92679e-06 Final line search alpha, max atom move = 1 1.92679e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43296 | 0.43296 | 0.43296 | 0.0 | 87.24 Neigh | 0.025762 | 0.025762 | 0.025762 | 0.0 | 5.19 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 1.99 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.07 Other | | 0.02726 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 70 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 : 854434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854434 -329.57421 -329.57421 130.66569 3.1210105 29.799604 359.07645 -329.57421 0 854500 -329.57495 -329.57495 -9.6729755 -7.9668407 -13.314524 -7.7375623 -329.57495 0 854600 -329.57496 -329.57496 0.019295059 0.092466485 -0.063867042 0.029285735 -329.57496 0 854700 -329.57496 -329.57496 -0.078923176 -0.099638153 -0.082670415 -0.05446096 -329.57496 0 854800 -329.57496 -329.57496 -0.00025135431 -2.3491901e-05 -0.0035879906 0.0028574196 -329.57496 0 854900 -329.57496 -329.57496 -0.0005844452 -0.0033346994 0.0010021618 0.00057920197 -329.57496 0 854928 -329.57496 -329.57496 -0.00011193664 0.00017764042 0.00074314465 -0.001256595 -329.57496 0 Loop time of 0.509053 on 1 procs for 494 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574205945 -329.574956161 -329.574956161 Force two-norm initial, final = 0.462519 1.85284e-06 Force max component initial, final = 0.446162 1.56136e-06 Final line search alpha, max atom move = 1 1.56136e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41093 | 0.41093 | 0.41093 | 0.0 | 80.72 Neigh | 0.033438 | 0.033438 | 0.033438 | 0.0 | 6.57 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 4.98 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.03874 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 854928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854928 -329.56164 -329.56164 74.068085 18.147432 17.138089 186.91874 -329.56164 0 855000 -329.56186 -329.56186 -0.17671581 -0.22892356 2.4127255 -2.7139494 -329.56186 0 855100 -329.56186 -329.56186 0.0067935117 0.017603703 0.022243607 -0.019466775 -329.56186 0 855200 -329.56186 -329.56186 -0.043266057 -0.026833397 -0.054024822 -0.048939951 -329.56186 0 855300 -329.56186 -329.56186 1.5316686e-05 1.5675639e-05 1.493152e-05 1.5342899e-05 -329.56186 0 855320 -329.56186 -329.56186 2.085528e-05 2.0665936e-05 2.0681817e-05 2.1218086e-05 -329.56186 0 Loop time of 0.510992 on 1 procs for 392 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561641811 -329.561859241 -329.561859241 Force two-norm initial, final = 0.242389 5.4566e-08 Force max component initial, final = 0.23228 2.63676e-08 Final line search alpha, max atom move = 1 2.63676e-08 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41032 | 0.41032 | 0.41032 | 0.0 | 80.30 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 2.29 Comm | 0.0091059 | 0.0091059 | 0.0091059 | 0.0 | 1.78 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.07 Other | | 0.07942 | | | 15.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 36 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 : 855320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855320 -329.56131 -329.56131 3.2542775 2.0576082 -0.24676871 7.9519928 -329.56131 0 855400 -329.56132 -329.56132 -2.3087842 -2.6666481 -1.9030325 -2.3566721 -329.56132 0 855500 -329.56132 -329.56132 -0.44230419 -0.91911351 -0.10321245 -0.3045866 -329.56132 0 855600 -329.56132 -329.56132 -0.05915826 -0.019207814 -0.15694098 -0.0013259833 -329.56132 0 855700 -329.56132 -329.56132 -0.00084020212 0.010192456 -0.015621355 0.0029082927 -329.56132 0 855800 -329.56132 -329.56132 -0.0023241773 -0.0014061501 -0.0033315727 -0.0022348092 -329.56132 0 855900 -329.56132 -329.56132 2.4782845e-05 2.1907132e-05 2.0743145e-05 3.1698257e-05 -329.56132 0 856000 -329.56132 -329.56132 -3.9671813e-07 4.9249433e-07 1.0432964e-06 -2.7259451e-06 -329.56132 0 856100 -329.56132 -329.56132 -3.4191571e-07 -2.6158987e-07 -4.6784054e-07 -2.9631673e-07 -329.56132 0 856186 -329.56132 -329.56132 -1.3449537e-07 -1.3940049e-07 -1.2776571e-07 -1.363199e-07 -329.56132 0 Loop time of 0.609695 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56130788 -329.561323013 -329.561323013 Force two-norm initial, final = 0.019224 2.92268e-10 Force max component initial, final = 0.00988246 1.73242e-10 Final line search alpha, max atom move = 1 1.73242e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52583 | 0.52583 | 0.52583 | 0.0 | 86.25 Neigh | 0.0061536 | 0.0061536 | 0.0061536 | 0.0 | 1.01 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 2.98 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.05864 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 14 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 : 856186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856186 -329.5732 -329.5732 -67.04577 -16.813539 -18.0433 -166.28047 -329.5732 0 856200 -329.57336 -329.57336 23.554964 34.650994 16.053905 19.959994 -329.57336 0 856300 -329.57338 -329.57338 -0.043788258 -0.093715987 -0.035491784 -0.0021570016 -329.57338 0 856400 -329.57338 -329.57338 -0.034161165 -0.23344044 -0.061901715 0.19285866 -329.57338 0 856500 -329.57338 -329.57338 -0.16713154 -0.061795877 -0.38553535 -0.054063388 -329.57338 0 856600 -329.57338 -329.57338 -0.0015588202 0.0020377957 -0.00061219403 -0.0061020623 -329.57338 0 856700 -329.57338 -329.57338 5.7003365e-06 -1.410312e-05 1.6391322e-05 1.4812808e-05 -329.57338 0 856800 -329.57338 -329.57338 -1.0179318e-07 2.3543876e-08 -2.0060406e-07 -1.2831936e-07 -329.57338 0 856862 -329.57338 -329.57338 -4.1250704e-09 -6.5512847e-09 -4.0006839e-09 -1.8232427e-09 -329.57338 0 Loop time of 0.565521 on 1 procs for 676 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 = -329.573198533 -329.573380331 -329.573380331 Force two-norm initial, final = 0.216182 1.15502e-11 Force max component initial, final = 0.206648 8.14124e-12 Final line search alpha, max atom move = 1 8.14124e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49094 | 0.49094 | 0.49094 | 0.0 | 86.81 Neigh | 0.013518 | 0.013518 | 0.013518 | 0.0 | 2.39 Comm | 0.014603 | 0.014603 | 0.014603 | 0.0 | 2.58 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.11 Other | | 0.04573 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856862 -329.59691 -329.59691 -121.04795 -6.654551 -31.767713 -324.72157 -329.59691 0 856900 -329.59754 -329.59754 1.6875784 10.151425 -6.5917274 1.5030372 -329.59754 0 857000 -329.59757 -329.59757 -0.18180657 -0.26560718 -0.4438179 0.16400536 -329.59757 0 857100 -329.59757 -329.59757 0.22946286 0.26014459 0.11029167 0.31795231 -329.59757 0 857200 -329.59757 -329.59757 0.0026847203 0.0030645401 -0.000997911 0.0059875317 -329.59757 0 857251 -329.59757 -329.59757 -1.7691831e-07 -4.4117074e-06 -1.9468115e-06 5.827764e-06 -329.59757 0 Loop time of 0.306765 on 1 procs for 389 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 = -329.596905433 -329.59757037 -329.59757037 Force two-norm initial, final = 0.419063 5.60026e-08 Force max component initial, final = 0.403528 1.4776e-08 Final line search alpha, max atom move = 1 1.4776e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24387 | 0.24387 | 0.24387 | 0.0 | 79.50 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 7.35 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.94 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.12 Other | | 0.02779 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 857251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857251 -329.63168 -329.63168 -162.4442 22.285535 -38.805951 -470.81219 -329.63168 0 857300 -329.63306 -329.63306 10.134243 25.512265 12.373128 -7.482663 -329.63306 0 857400 -329.63309 -329.63309 1.6227133 0.39520575 -0.50375782 4.9766921 -329.63309 0 857500 -329.63309 -329.63309 0.42130383 0.16478294 0.78011341 0.31901515 -329.63309 0 857600 -329.63309 -329.63309 0.22349082 0.13891057 0.15690508 0.37465681 -329.63309 0 857700 -329.63309 -329.63309 0.019343554 0.019577081 0.068608196 -0.030154614 -329.63309 0 857800 -329.63309 -329.63309 -0.007771315 -0.010493799 -0.0043173725 -0.0085027733 -329.63309 0 857900 -329.63309 -329.63309 1.5795657e-05 -8.4165603e-05 6.2912377e-05 6.8640196e-05 -329.63309 0 858000 -329.63309 -329.63309 9.9711516e-08 2.9447886e-06 -2.947992e-06 3.023379e-07 -329.63309 0 858077 -329.63309 -329.63309 1.3377708e-08 1.6889764e-08 1.7751965e-08 5.4913961e-09 -329.63309 0 Loop time of 0.597483 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631681677 -329.633091361 -329.633091361 Force two-norm initial, final = 0.607078 3.26545e-11 Force max component initial, final = 0.585004 2.2055e-11 Final line search alpha, max atom move = 1 2.2055e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50456 | 0.50456 | 0.50456 | 0.0 | 84.45 Neigh | 0.017977 | 0.017977 | 0.017977 | 0.0 | 3.01 Comm | 0.018187 | 0.018187 | 0.018187 | 0.0 | 3.04 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.04 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.12 Other | | 0.05577 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 858077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858077 -329.67686 -329.67686 -202.96617 44.048896 -39.062459 -613.88496 -329.67686 0 858100 -329.67912 -329.67912 19.401218 -47.055344 21.011653 84.247345 -329.67912 0 858200 -329.67928 -329.67928 4.1578528 5.5840325 3.1006049 3.7889211 -329.67928 0 858300 -329.67929 -329.67929 -0.16885104 -0.3123321 -0.068437572 -0.12578345 -329.67929 0 858400 -329.67929 -329.67929 -0.38768732 -0.63204045 -0.2876364 -0.24338509 -329.67929 0 858500 -329.67929 -329.67929 -0.18854028 -0.13785163 -0.1070605 -0.3207087 -329.67929 0 858600 -329.67929 -329.67929 -0.022789617 -0.022758455 -0.015135054 -0.030475341 -329.67929 0 858700 -329.67929 -329.67929 -0.016107373 -0.01869164 -0.0055566903 -0.024073788 -329.67929 0 858800 -329.67929 -329.67929 -0.0079961073 -0.0056620937 -0.0064920901 -0.011834138 -329.67929 0 858900 -329.67929 -329.67929 -1.5175943e-07 -1.6505508e-07 -2.51548e-08 -2.6506842e-07 -329.67929 0 859000 -329.67929 -329.67929 -3.0823541e-09 2.422467e-08 -4.1126827e-08 7.6550953e-09 -329.67929 0 859002 -329.67929 -329.67929 1.0055628e-08 7.541781e-09 1.114994e-08 1.1475163e-08 -329.67929 0 Loop time of 0.893962 on 1 procs for 925 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 = -329.676857191 -329.679288737 -329.679288737 Force two-norm initial, final = 0.791289 2.49949e-11 Force max component initial, final = 0.762659 1.42569e-11 Final line search alpha, max atom move = 1 1.42569e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77441 | 0.77441 | 0.77441 | 0.0 | 86.63 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 3.51 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 2.45 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.06525 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 859002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859002 -329.73217 -329.73217 -247.49901 49.544238 -34.415917 -757.62534 -329.73217 0 859100 -329.73593 -329.73593 23.520847 24.26754 24.544672 21.750328 -329.73593 0 859200 -329.73594 -329.73594 -0.43754633 -2.1401582 -2.4198175 3.2473368 -329.73594 0 859300 -329.73594 -329.73594 0.05424231 0.10627325 0.0077957389 0.048657946 -329.73594 0 859400 -329.73594 -329.73594 -0.015454763 0.049573028 -0.0097569431 -0.086180373 -329.73594 0 859458 -329.73594 -329.73594 -0.052243561 -0.046661181 -0.076240331 -0.033829172 -329.73594 0 Loop time of 0.42479 on 1 procs for 456 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 = -329.732173628 -329.735938184 -329.735938184 Force two-norm initial, final = 0.974772 0.000122432 Force max component initial, final = 0.941051 9.46798e-05 Final line search alpha, max atom move = 1 9.46798e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34751 | 0.34751 | 0.34751 | 0.0 | 81.81 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 5.70 Comm | 0.011774 | 0.011774 | 0.011774 | 0.0 | 2.77 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.11 Other | | 0.04076 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 859458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859458 -329.79779 -329.79779 -296.38474 39.378035 -28.927746 -899.60452 -329.79779 0 859500 -329.803 -329.803 -28.14701 -50.455549 -25.227902 -8.7575795 -329.803 0 859600 -329.8032 -329.8032 21.498441 28.04095 25.822538 10.631835 -329.8032 0 859700 -329.8032 -329.8032 -1.7987838 -2.3487097 -2.0943865 -0.95325518 -329.8032 0 859800 -329.80321 -329.80321 1.2813086 1.1641649 1.3144481 1.3653128 -329.80321 0 859900 -329.80321 -329.80321 0.0021153277 -0.025342329 0.020359338 0.011328975 -329.80321 0 860000 -329.80321 -329.80321 0.0004710928 0.00040637264 0.00055438448 0.00045252128 -329.80321 0 860100 -329.80321 -329.80321 -1.0410338e-06 6.2447391e-06 1.0494984e-05 -1.9862825e-05 -329.80321 0 860200 -329.80321 -329.80321 1.0048072e-07 2.6867792e-08 2.3524883e-07 3.9325535e-08 -329.80321 0 860215 -329.80321 -329.80321 2.445471e-09 6.5430968e-09 6.472023e-09 -5.6787069e-09 -329.80321 0 Loop time of 0.611494 on 1 procs for 757 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 = -329.79779009 -329.80320549 -329.80320549 Force two-norm initial, final = 1.15512 3.91e-11 Force max component initial, final = 1.11714 1.01893e-11 Final line search alpha, max atom move = 1 1.01893e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47961 | 0.47961 | 0.47961 | 0.0 | 78.43 Neigh | 0.056998 | 0.056998 | 0.056998 | 0.0 | 9.32 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 3.30 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.05382 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860215 -329.87417 -329.87417 -348.08467 13.31002 -26.750868 -1030.8132 -329.87417 0 860300 -329.8814 -329.8814 -2.5458512 -1.2957407 -0.55062568 -5.7911872 -329.8814 0 860400 -329.88148 -329.88148 3.24558 10.188123 6.1334818 -6.5848649 -329.88148 0 860500 -329.88149 -329.88149 0.62320716 -1.4514118 -5.0508469 8.3718801 -329.88149 0 860600 -329.88149 -329.88149 0.811221 1.3590527 0.1517834 0.92282693 -329.88149 0 860700 -329.88149 -329.88149 -0.023208154 -0.029593173 3.535781e-05 -0.040066648 -329.88149 0 860800 -329.88149 -329.88149 -0.03840686 -0.083000728 -0.0099685291 -0.022251323 -329.88149 0 860900 -329.88149 -329.88149 -0.003633455 0.0076168983 -0.011844049 -0.0066732149 -329.88149 0 861000 -329.88149 -329.88149 4.2649689e-05 4.0386744e-05 5.9628464e-05 2.7933859e-05 -329.88149 0 Loop time of 0.793202 on 1 procs for 785 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874174035 -329.881486404 -329.881486404 Force two-norm initial, final = 1.32233 1.11551e-07 Force max component initial, final = 1.27971 7.40023e-08 Final line search alpha, max atom move = 1 7.40023e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64152 | 0.64152 | 0.64152 | 0.0 | 80.88 Neigh | 0.048229 | 0.048229 | 0.048229 | 0.0 | 6.08 Comm | 0.039902 | 0.039902 | 0.039902 | 0.0 | 5.03 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.06272 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 131 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 : 861000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861000 -329.96167 -329.96167 -396.15674 -24.443772 -28.133075 -1135.8934 -329.96167 0 861100 -329.97087 -329.97087 33.507353 53.660702 54.644122 -7.7827635 -329.97087 0 861200 -329.9709 -329.9709 -1.0569372 -0.46758723 -1.8483105 -0.85491395 -329.9709 0 861300 -329.9709 -329.9709 -0.28917613 0.036867857 -1.1690355 0.26463925 -329.9709 0 861400 -329.9709 -329.9709 0.27510477 0.072576986 0.1389812 0.61375612 -329.9709 0 861500 -329.9709 -329.9709 0.0098354051 0.012216412 0.0057101448 0.011579659 -329.9709 0 861600 -329.9709 -329.9709 0.021882936 0.01347912 0.01928512 0.032884568 -329.9709 0 861700 -329.9709 -329.9709 0.00010394689 -0.00012907868 0.00025081862 0.00019010073 -329.9709 0 861800 -329.9709 -329.9709 -2.1032388e-07 -2.3430425e-07 -2.1616089e-07 -1.8050652e-07 -329.9709 0 861863 -329.9709 -329.9709 1.0768938e-08 -4.6594072e-08 2.0508805e-08 5.8392081e-08 -329.9709 0 Loop time of 0.833476 on 1 procs for 863 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.961667628 -329.970904685 -329.970904685 Force two-norm initial, final = 1.45843 9.64705e-11 Force max component initial, final = 1.40969 7.24787e-11 Final line search alpha, max atom move = 1 7.24787e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6832 | 0.6832 | 0.6832 | 0.0 | 81.97 Neigh | 0.033898 | 0.033898 | 0.033898 | 0.0 | 4.07 Comm | 0.052797 | 0.052797 | 0.052797 | 0.0 | 6.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.06264 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 861863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861863 -330.05947 -330.05947 -427.39429 -58.871504 -23.932232 -1199.3791 -330.05947 0 861900 -330.06974 -330.06974 -6.0405936 -110.16112 55.943259 36.096078 -330.06974 0 862000 -330.07029 -330.07029 3.7069251 1.5421291 5.6625494 3.9160968 -330.07029 0 862100 -330.0703 -330.0703 0.22586615 0.21784342 0.19479112 0.26496391 -330.0703 0 862200 -330.07031 -330.07031 -0.274157 -0.29258226 -0.28748426 -0.24240448 -330.07031 0 862300 -330.07031 -330.07031 -0.0011676268 0.0044180548 0.0015932044 -0.0095141396 -330.07031 0 862400 -330.07031 -330.07031 -0.00032431129 -0.0038392942 0.0031334159 -0.00026705559 -330.07031 0 862500 -330.07031 -330.07031 -0.00011820357 -0.00023120298 -0.00028496898 0.00016156126 -330.07031 0 862600 -330.07031 -330.07031 -1.9973698e-07 2.7176967e-07 -5.5224883e-06 4.6515076e-06 -330.07031 0 862663 -330.07031 -330.07031 2.1292083e-09 3.0217707e-09 2.8227233e-09 5.4313097e-10 -330.07031 0 Loop time of 0.757633 on 1 procs for 800 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 = -330.059468905 -330.070305327 -330.070305327 Force two-norm initial, final = 1.54342 1.25183e-11 Force max component initial, final = 1.48793 3.74662e-12 Final line search alpha, max atom move = 1 3.74662e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6105 | 0.6105 | 0.6105 | 0.0 | 80.58 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 5.89 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.08171 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862663 -330.16435 -330.16435 -431.07993 -77.975477 -2.6207365 -1212.6436 -330.16435 0 862700 -330.17567 -330.17567 -4.609672 -20.971831 -34.685125 41.827939 -330.17567 0 862800 -330.17609 -330.17609 3.4639936 -3.0728645 13.5036 -0.038755097 -330.17609 0 862900 -330.17611 -330.17611 -7.0752173 -5.1511682 -6.6176731 -9.4568104 -330.17611 0 863000 -330.17611 -330.17611 0.23217635 0.52717263 -0.30920903 0.47856545 -330.17611 0 863100 -330.17611 -330.17611 -0.0050890593 0.22119655 -0.14983523 -0.086628503 -330.17611 0 863200 -330.17611 -330.17611 0.014304569 0.0093840417 -0.04113012 0.074659784 -330.17611 0 863300 -330.17611 -330.17611 -0.00025147786 0.0010766523 0.0052224074 -0.0070534933 -330.17611 0 863393 -330.17611 -330.17611 0.00011061768 0.00020232784 0.0002084504 -7.89252e-05 -330.17611 0 Loop time of 0.699506 on 1 procs for 730 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 = -330.164348595 -330.176107872 -330.176107872 Force two-norm initial, final = 1.56407 5.09119e-07 Force max component initial, final = 1.5038 2.58397e-07 Final line search alpha, max atom move = 1 2.58397e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53423 | 0.53423 | 0.53423 | 0.0 | 76.37 Neigh | 0.082633 | 0.082633 | 0.082633 | 0.0 | 11.81 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 4.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.05311 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863393 -330.27033 -330.27033 -411.76505 -95.624519 33.45503 -1173.1257 -330.27033 0 863400 -330.27972 -330.27972 -45.658163 4.0951229 -80.168645 -60.900968 -330.27972 0 863500 -330.28208 -330.28208 18.607528 26.761338 8.5561888 20.505058 -330.28208 0 863600 -330.28212 -330.28212 3.1836274 8.973285 -0.29949568 0.87709301 -330.28212 0 863700 -330.28212 -330.28212 1.4346312 0.12060218 1.2164791 2.9668124 -330.28212 0 863800 -330.28212 -330.28212 0.021129172 0.017881047 0.044260814 0.0012456535 -330.28212 0 863900 -330.28212 -330.28212 0.040231075 0.02710196 0.045804751 0.047786513 -330.28212 0 864000 -330.28212 -330.28212 0.012210206 0.017790388 0.007253037 0.011587193 -330.28212 0 864100 -330.28212 -330.28212 0.0012948719 0.026318647 -0.020358359 -0.0020756727 -330.28212 0 864200 -330.28212 -330.28212 7.1181405e-09 6.7209241e-07 -5.8457321e-07 -6.6164781e-08 -330.28212 0 864300 -330.28212 -330.28212 -2.4556001e-10 1.3995253e-08 7.5771219e-09 -2.2309055e-08 -330.28212 0 864327 -330.28212 -330.28212 4.037097e-09 4.7727594e-09 5.1952714e-09 2.1432603e-09 -330.28212 0 Loop time of 0.773661 on 1 procs for 934 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 = -330.270326268 -330.282120259 -330.282120259 Force two-norm initial, final = 1.51781 1.78541e-11 Force max component initial, final = 1.45426 6.43764e-12 Final line search alpha, max atom move = 1 6.43764e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62666 | 0.62666 | 0.62666 | 0.0 | 81.00 Neigh | 0.038199 | 0.038199 | 0.038199 | 0.0 | 4.94 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 3.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.11 Other | | 0.07824 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864327 -330.36973 -330.36973 -376.03774 -129.8771 73.795972 -1072.0321 -330.36973 0 864400 -330.38033 -330.38033 -20.225795 -47.549516 24.488848 -37.616718 -330.38033 0 864500 -330.38046 -330.38046 1.4681856 1.3448896 0.080842922 2.9788241 -330.38046 0 864600 -330.38046 -330.38046 1.2827354 -0.36413968 3.1931801 1.0191656 -330.38046 0 864700 -330.38046 -330.38046 -0.46052025 -0.49441438 -0.44615342 -0.44099296 -330.38046 0 864800 -330.38046 -330.38046 -0.037986598 0.14711236 -0.12408003 -0.13699212 -330.38046 0 864900 -330.38046 -330.38046 -0.014792454 -0.018882849 -0.035013738 0.0095192243 -330.38046 0 865000 -330.38046 -330.38046 -0.00090978561 -0.0025245111 -0.0017310022 0.0015261565 -330.38046 0 865100 -330.38046 -330.38046 6.0383593e-05 7.7114953e-05 9.3291709e-05 1.0744118e-05 -330.38046 0 865200 -330.38046 -330.38046 1.2259314e-08 2.8961933e-08 2.0581578e-08 -1.276557e-08 -330.38046 0 865232 -330.38046 -330.38046 1.8749413e-08 3.1879399e-08 1.8655447e-09 2.2503296e-08 -330.38046 0 Loop time of 0.791851 on 1 procs for 905 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 = -330.369732699 -330.380462153 -330.380462153 Force two-norm initial, final = 1.39666 4.88735e-11 Force max component initial, final = 1.32849 3.94867e-11 Final line search alpha, max atom move = 1 3.94867e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65779 | 0.65779 | 0.65779 | 0.0 | 83.07 Neigh | 0.046207 | 0.046207 | 0.046207 | 0.0 | 5.84 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 2.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.11 Other | | 0.06516 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 865232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865232 -330.45433 -330.45433 -314.86507 -172.44147 114.22235 -886.37609 -330.45433 0 865300 -330.46243 -330.46243 29.92661 33.137237 19.649734 36.992859 -330.46243 0 865400 -330.46259 -330.46259 1.3576477 2.4385371 1.788466 -0.15406003 -330.46259 0 865500 -330.46259 -330.46259 0.77949356 -0.24529604 1.9241836 0.65959315 -330.46259 0 865600 -330.4626 -330.4626 -0.47786145 -0.59681152 -0.22267168 -0.61410115 -330.4626 0 865700 -330.4626 -330.4626 0.12258062 0.03115752 0.15904756 0.17753679 -330.4626 0 865800 -330.4626 -330.4626 0.025077138 0.041662056 0.023574991 0.0099943661 -330.4626 0 865900 -330.4626 -330.4626 0.0024549158 0.00067141139 0.0060452493 0.00064808672 -330.4626 0 866000 -330.4626 -330.4626 8.6051732e-05 0.00011241321 0.00012530399 2.0437996e-05 -330.4626 0 866089 -330.4626 -330.4626 2.0038734e-08 3.8304723e-08 6.079583e-09 1.5731897e-08 -330.4626 0 Loop time of 0.726988 on 1 procs for 857 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 = -330.454325316 -330.462595677 -330.462595677 Force two-norm initial, final = 1.1748 5.82264e-11 Force max component initial, final = 1.09808 4.74374e-11 Final line search alpha, max atom move = 1 4.74374e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60633 | 0.60633 | 0.60633 | 0.0 | 83.40 Neigh | 0.040062 | 0.040062 | 0.040062 | 0.0 | 5.51 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 2.86 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.11 Other | | 0.05885 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 866089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866089 -330.51648 -330.51648 -211.62193 -194.71024 154.28811 -594.44364 -330.51648 0 866100 -330.52012 -330.52012 -77.355445 -91.025781 -64.181653 -76.858902 -330.52012 0 866200 -330.52089 -330.52089 3.5912478 3.2857332 -2.7728761 10.260886 -330.52089 0 866300 -330.52091 -330.52091 0.33617338 0.68354489 0.39179551 -0.066820243 -330.52091 0 866400 -330.52091 -330.52091 0.010291419 -0.0015990666 -0.023491534 0.055964857 -330.52091 0 866500 -330.52091 -330.52091 -0.00010922151 -0.00092833016 -0.001624366 0.0022250316 -330.52091 0 866599 -330.52091 -330.52091 5.4863325e-08 8.9276539e-08 9.1800939e-08 -1.6487503e-08 -330.52091 0 Loop time of 0.595537 on 1 procs for 510 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51648132 -330.520906816 -330.520906816 Force two-norm initial, final = 0.830048 1.25665e-09 Force max component initial, final = 0.736231 3.35558e-10 Final line search alpha, max atom move = 1 3.35558e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48265 | 0.48265 | 0.48265 | 0.0 | 81.04 Neigh | 0.036636 | 0.036636 | 0.036636 | 0.0 | 6.15 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 4.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.04938 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 866599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866599 -330.55155 -330.55155 -86.740043 -190.33287 190.30163 -260.18888 -330.55155 0 866600 -330.55163 -330.55163 150.27691 97.068101 235.54179 118.22084 -330.55163 0 866700 -330.55258 -330.55258 -0.35345015 -0.87698175 -1.0643643 0.88099563 -330.55258 0 866800 -330.55259 -330.55259 2.8004212 2.2590377 2.1487407 3.9934853 -330.55259 0 866900 -330.55259 -330.55259 0.11616741 0.23850563 0.17342071 -0.063424114 -330.55259 0 867000 -330.55259 -330.55259 -1.7037989e-05 -0.00064496326 -0.0013336263 0.0019274756 -330.55259 0 867100 -330.55259 -330.55259 -2.1520815e-07 -2.4538893e-07 -1.7022287e-07 -2.3001265e-07 -330.55259 0 867110 -330.55259 -330.55259 -2.1211599e-07 -1.7971215e-07 -2.2840598e-07 -2.2822985e-07 -330.55259 0 Loop time of 0.78307 on 1 procs for 511 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.551549295 -330.552587842 -330.552587842 Force two-norm initial, final = 0.475733 4.84228e-10 Force max component initial, final = 0.322186 2.82716e-10 Final line search alpha, max atom move = 1 2.82716e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64186 | 0.64186 | 0.64186 | 0.0 | 81.97 Neigh | 0.063975 | 0.063975 | 0.063975 | 0.0 | 8.17 Comm | 0.02576 | 0.02576 | 0.02576 | 0.0 | 3.29 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.06 Other | | 0.0509 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 867110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867110 -330.56039 -330.56039 -14.501251 -207.26245 213.4918 -49.733099 -330.56039 0 867200 -330.56052 -330.56052 -1.1628447 -0.81278512 -0.70613761 -1.9696115 -330.56052 0 867300 -330.56052 -330.56052 -0.36377502 -0.47761332 -0.98890033 0.37518857 -330.56052 0 867400 -330.56052 -330.56052 -0.35223328 -0.50256618 -0.55731017 0.0031765209 -330.56052 0 867500 -330.56052 -330.56052 0.077326143 -0.97284997 0.43445923 0.77036917 -330.56052 0 867600 -330.56052 -330.56052 0.00059297561 0.00071926892 0.0013247708 -0.00026511285 -330.56052 0 867700 -330.56052 -330.56052 0.0015695673 0.0017110016 0.0019575506 0.0010401499 -330.56052 0 867800 -330.56052 -330.56052 2.3376826e-08 3.8416397e-07 2.1328791e-07 -5.273214e-07 -330.56052 0 867886 -330.56052 -330.56052 4.5021199e-07 4.92471e-07 4.5191852e-07 4.0624647e-07 -330.56052 0 Loop time of 0.579655 on 1 procs for 776 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 = -330.560392137 -330.560521107 -330.560521107 Force two-norm initial, final = 0.374397 9.76229e-10 Force max component initial, final = 0.264339 6.09923e-10 Final line search alpha, max atom move = 1 6.09923e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50369 | 0.50369 | 0.50369 | 0.0 | 86.89 Neigh | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 0.62 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.90 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.13 Other | | 0.05469 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 867886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867886 -330.54867 -330.54867 22.527319 -230.62222 222.33605 75.868119 -330.54867 0 867900 -330.54883 -330.54883 -7.0858768 -7.7483516 -5.0960643 -8.4132146 -330.54883 0 868000 -330.54884 -330.54884 -0.47159133 -0.54446127 -0.47207365 -0.39823907 -330.54884 0 868100 -330.54884 -330.54884 -0.082531121 -0.043707132 -0.29775115 0.093864923 -330.54884 0 868200 -330.54884 -330.54884 -0.039139614 -0.057209943 -0.005204756 -0.055004142 -330.54884 0 868262 -330.54884 -330.54884 0.0015798945 -0.0065576815 0.003835451 0.0074619139 -330.54884 0 Loop time of 0.303529 on 1 procs for 376 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 = -330.548666817 -330.54883867 -330.54883867 Force two-norm initial, final = 0.408977 3.70055e-05 Force max component initial, final = 0.285545 9.2386e-06 Final line search alpha, max atom move = 1 9.2386e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26258 | 0.26258 | 0.26258 | 0.0 | 86.51 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 0.96 Comm | 0.0086274 | 0.0086274 | 0.0086274 | 0.0 | 2.84 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.03 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.12 Other | | 0.02895 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 868262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868262 -330.52245 -330.52245 47.323358 -237.02897 216.36349 162.63555 -330.52245 0 868300 -330.52288 -330.52288 3.1080673 4.8188079 3.24356 1.2618341 -330.52288 0 868400 -330.5229 -330.5229 -0.35708147 -0.00011386585 -0.37461813 -0.6965124 -330.5229 0 868500 -330.5229 -330.5229 -0.23840612 -0.16977479 -0.042518642 -0.50292493 -330.5229 0 868600 -330.5229 -330.5229 -0.26724747 0.077862127 -0.41108803 -0.46851652 -330.5229 0 868700 -330.5229 -330.5229 -0.023681593 -0.011078543 -0.037388107 -0.022578129 -330.5229 0 868800 -330.5229 -330.5229 -5.4544901e-06 -4.7477355e-05 4.9464844e-05 -1.8350959e-05 -330.5229 0 868900 -330.5229 -330.5229 -2.1858541e-07 -4.52577e-06 4.3167915e-06 -4.467777e-07 -330.5229 0 868971 -330.5229 -330.5229 -1.0674925e-08 -2.3370512e-08 -1.1722566e-08 3.0683039e-09 -330.5229 0 Loop time of 0.523913 on 1 procs for 709 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 = -330.522452495 -330.522896452 -330.522896452 Force two-norm initial, final = 0.450513 3.61533e-11 Force max component initial, final = 0.293484 2.8948e-11 Final line search alpha, max atom move = 1 2.8948e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44649 | 0.44649 | 0.44649 | 0.0 | 85.22 Neigh | 0.011697 | 0.011697 | 0.011697 | 0.0 | 2.23 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.04926 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 868971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868971 -330.48785 -330.48785 66.708045 -224.70018 202.15265 222.67167 -330.48785 0 869000 -330.48849 -330.48849 -13.698973 -24.235402 -3.1829995 -13.678518 -330.48849 0 869100 -330.48853 -330.48853 1.9256762 2.9354187 4.5409229 -1.6993129 -330.48853 0 869200 -330.48853 -330.48853 -0.17618303 -0.075589701 0.23073825 -0.68369764 -330.48853 0 869300 -330.48853 -330.48853 -0.49636082 -0.51456787 -0.45617306 -0.51834153 -330.48853 0 869400 -330.48853 -330.48853 -0.0018205348 -0.002032074 -0.0057493092 0.0023197787 -330.48853 0 869500 -330.48853 -330.48853 -9.9375974e-05 0.002124098 0.00040216048 -0.0028243864 -330.48853 0 869600 -330.48853 -330.48853 0.00071216535 0.00046836159 0.00093202446 0.00073610999 -330.48853 0 869700 -330.48853 -330.48853 -1.3852196e-07 -1.9291308e-05 -3.1285581e-05 5.0161323e-05 -330.48853 0 869800 -330.48853 -330.48853 -2.8802201e-08 -3.2244152e-08 -3.8752921e-08 -1.540953e-08 -330.48853 0 869854 -330.48853 -330.48853 4.0322122e-09 4.1162279e-09 -5.1104537e-10 8.4914541e-09 -330.48853 0 Loop time of 0.808377 on 1 procs for 883 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 = -330.487847327 -330.488526459 -330.488526459 Force two-norm initial, final = 0.473661 1.23138e-11 Force max component initial, final = 0.278231 1.05132e-11 Final line search alpha, max atom move = 1 1.05132e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64618 | 0.64618 | 0.64618 | 0.0 | 79.94 Neigh | 0.04335 | 0.04335 | 0.04335 | 0.0 | 5.36 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 2.47 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.09787 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 869854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869854 -330.45032 -330.45032 79.346749 -191.85574 179.74751 250.14848 -330.45032 0 869900 -330.4511 -330.4511 -4.7139677 -15.348696 -5.0879364 6.2947287 -330.4511 0 870000 -330.45112 -330.45112 0.0037654239 -0.37131317 0.068785094 0.31382435 -330.45112 0 870100 -330.45112 -330.45112 0.021161748 0.016647868 0.023889769 0.022947608 -330.45112 0 870200 -330.45112 -330.45112 0.00094185165 0.004986477 0.00033463963 -0.0024955617 -330.45112 0 870300 -330.45112 -330.45112 4.4955652e-07 4.7157135e-06 4.6251189e-06 -7.9921628e-06 -330.45112 0 870400 -330.45112 -330.45112 2.6549547e-08 -3.209157e-09 6.2291627e-08 2.0566171e-08 -330.45112 0 870471 -330.45112 -330.45112 -1.7034743e-09 -5.2345481e-09 -1.557961e-09 1.6820862e-09 -330.45112 0 Loop time of 0.478955 on 1 procs for 617 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.450316696 -330.451118812 -330.451118812 Force two-norm initial, final = 0.460643 7.54522e-12 Force max component initial, final = 0.30976 6.48412e-12 Final line search alpha, max atom move = 1 6.48412e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39773 | 0.39773 | 0.39773 | 0.0 | 83.04 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 4.39 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 3.10 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.13 Other | | 0.04461 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 870471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870471 -330.41475 -330.41475 82.237963 -132.46394 146.15694 233.02089 -330.41475 0 870500 -330.4154 -330.4154 37.632199 24.5152 46.756326 41.625073 -330.4154 0 870600 -330.41542 -330.41542 4.5859745 4.4032303 7.2625917 2.0921015 -330.41542 0 870700 -330.41542 -330.41542 0.55795818 1.4764146 -0.55702287 0.75448276 -330.41542 0 870800 -330.41542 -330.41542 0.10876646 0.15746972 0.045322534 0.12350712 -330.41542 0 870900 -330.41542 -330.41542 -0.00014271894 -0.00030157433 -0.00016542659 3.8844115e-05 -330.41542 0 871000 -330.41542 -330.41542 2.5562047e-07 -2.114644e-06 -1.1745212e-07 2.9989576e-06 -330.41542 0 871054 -330.41542 -330.41542 -6.5713312e-07 -7.4786948e-07 -7.183227e-07 -5.0520719e-07 -330.41542 0 Loop time of 0.675354 on 1 procs for 583 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414751096 -330.415424309 -330.415424309 Force two-norm initial, final = 0.389893 1.74334e-09 Force max component initial, final = 0.288571 9.26393e-10 Final line search alpha, max atom move = 1 9.26393e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56235 | 0.56235 | 0.56235 | 0.0 | 83.27 Neigh | 0.026457 | 0.026457 | 0.026457 | 0.0 | 3.92 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 4.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.05547 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 871054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871054 -330.3852 -330.3852 79.774466 -50.1376 106.09577 183.36522 -330.3852 0 871100 -330.3856 -330.3856 -3.8696363 -1.9003836 -2.2362522 -7.4722731 -330.3856 0 871200 -330.38562 -330.38562 0.1402962 0.41447544 0.38050151 -0.37408834 -330.38562 0 871300 -330.38562 -330.38562 0.098366551 0.084356714 0.15399615 0.056746792 -330.38562 0 871400 -330.38562 -330.38562 0.11570059 0.16861058 0.14621086 0.032280327 -330.38562 0 871500 -330.38562 -330.38562 0.00026537556 -0.0023536021 -0.00075663075 0.0039063595 -330.38562 0 871600 -330.38562 -330.38562 2.8941901e-06 2.3947309e-06 4.6205398e-06 1.6672997e-06 -330.38562 0 871700 -330.38562 -330.38562 1.6402873e-09 2.505736e-08 -1.2298192e-08 -7.8383064e-09 -330.38562 0 871715 -330.38562 -330.38562 -1.3260796e-09 1.6027681e-09 -2.4322583e-09 -3.1487485e-09 -330.38562 0 Loop time of 0.534955 on 1 procs for 661 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 = -330.385195034 -330.385616136 -330.385616136 Force two-norm initial, final = 0.280524 7.35935e-12 Force max component initial, final = 0.227095 3.89953e-12 Final line search alpha, max atom move = 1 3.89953e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44911 | 0.44911 | 0.44911 | 0.0 | 83.95 Neigh | 0.016653 | 0.016653 | 0.016653 | 0.0 | 3.11 Comm | 0.016386 | 0.016386 | 0.016386 | 0.0 | 3.06 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.05197 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 871715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871715 -330.3648 -330.3648 62.27323 12.834335 62.473817 111.51154 -330.3648 0 871800 -330.36499 -330.36499 0.44362428 0.41278511 -0.73011864 1.6482064 -330.36499 0 871900 -330.36499 -330.36499 0.56498725 -0.24678336 -0.26778476 2.2095299 -330.36499 0 872000 -330.36499 -330.36499 0.01565674 0.03888393 0.045143978 -0.037057687 -330.36499 0 872100 -330.36499 -330.36499 -0.010256948 -0.0092722062 -0.00984696 -0.011651677 -330.36499 0 872190 -330.36499 -330.36499 -2.7195107e-07 6.8792563e-06 4.5650288e-06 -1.2260138e-05 -330.36499 0 Loop time of 0.416215 on 1 procs for 475 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 = -330.364804055 -330.364987419 -330.364987419 Force two-norm initial, final = 0.167372 2.2605e-08 Force max component initial, final = 0.138116 1.51852e-08 Final line search alpha, max atom move = 1 1.51852e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34703 | 0.34703 | 0.34703 | 0.0 | 83.38 Neigh | 0.013983 | 0.013983 | 0.013983 | 0.0 | 3.36 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.06 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04185 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 872190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872190 -330.35536 -330.35536 14.095534 12.754857 13.20388 16.327864 -330.35536 0 872200 -330.35538 -330.35538 -2.4832641 -3.3410146 -3.1330019 -0.9757757 -330.35538 0 872300 -330.35538 -330.35538 -0.40636575 -0.063193966 -0.13612323 -1.0197801 -330.35538 0 872400 -330.35538 -330.35538 -0.23269276 -0.18328779 -0.010277636 -0.50451284 -330.35538 0 872500 -330.35538 -330.35538 -0.044504592 0.17495775 -0.054584817 -0.25388671 -330.35538 0 872600 -330.35538 -330.35538 0.54809405 0.42673867 0.38110845 0.83643504 -330.35538 0 872700 -330.35538 -330.35538 0.00076699119 -0.00020686768 0.00015074345 0.0023570978 -330.35538 0 872800 -330.35538 -330.35538 8.9814289e-05 0.00049624681 -0.00059162946 0.00036482552 -330.35538 0 872900 -330.35538 -330.35538 2.4336778e-06 2.5486174e-06 2.2993091e-06 2.4531069e-06 -330.35538 0 872951 -330.35538 -330.35538 1.346502e-06 1.2647977e-06 1.2335945e-06 1.5411136e-06 -330.35538 0 Loop time of 0.658603 on 1 procs for 761 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 = -330.35535595 -330.355380769 -330.355380769 Force two-norm initial, final = 0.0363268 2.91217e-09 Force max component initial, final = 0.0202246 1.90893e-09 Final line search alpha, max atom move = 1 1.90893e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54415 | 0.54415 | 0.54415 | 0.0 | 82.62 Neigh | 0.010584 | 0.010584 | 0.010584 | 0.0 | 1.61 Comm | 0.018229 | 0.018229 | 0.018229 | 0.0 | 2.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.08472 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 26 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 : 872951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872951 -330.35727 -330.35727 -49.680829 -25.853204 -37.359886 -85.829398 -330.35727 0 873000 -330.35732 -330.35732 -3.2242745 -5.4347517 1.0562413 -5.2943132 -330.35732 0 873100 -330.35733 -330.35733 0.41982886 -0.49799745 0.47891942 1.2785646 -330.35733 0 873200 -330.35733 -330.35733 0.040898771 -0.035051713 0.095976568 0.061771458 -330.35733 0 873300 -330.35733 -330.35733 0.048334122 0.22050957 0.011730864 -0.087238073 -330.35733 0 873377 -330.35733 -330.35733 0.0018818135 -0.0038438544 0.0047734428 0.0047158522 -330.35733 0 Loop time of 0.391519 on 1 procs for 426 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 = -330.357270097 -330.357328285 -330.357328285 Force two-norm initial, final = 0.12249 2.082e-05 Force max component initial, final = 0.106314 5.91237e-06 Final line search alpha, max atom move = 1 5.91237e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32741 | 0.32741 | 0.32741 | 0.0 | 83.63 Neigh | 0.012185 | 0.012185 | 0.012185 | 0.0 | 3.11 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 3.02 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.03953 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 873377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873377 -330.37024 -330.37024 -99.569001 -33.290353 -85.095246 -180.32141 -330.37024 0 873400 -330.37049 -330.37049 20.703396 15.348817 22.74707 24.0143 -330.37049 0 873500 -330.37053 -330.37053 -0.37188015 0.085620791 -1.1003484 -0.10091281 -330.37053 0 873600 -330.37053 -330.37053 -0.41031423 -1.4675156 0.35169489 -0.11512197 -330.37053 0 873700 -330.37053 -330.37053 0.035278329 0.086647782 0.067270911 -0.048083706 -330.37053 0 873800 -330.37053 -330.37053 -0.0059015759 -0.00722918 -0.0064132806 -0.0040622672 -330.37053 0 873900 -330.37053 -330.37053 -0.00045560744 0.00048495129 -0.0013290948 -0.00052267877 -330.37053 0 873917 -330.37053 -330.37053 0.00064180817 0.00088672012 0.00041989613 0.00061880825 -330.37053 0 Loop time of 0.606796 on 1 procs for 540 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370244033 -330.370527116 -330.370527116 Force two-norm initial, final = 0.25637 1.44452e-06 Force max component initial, final = 0.223348 1.09819e-06 Final line search alpha, max atom move = 1 1.09819e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50542 | 0.50542 | 0.50542 | 0.0 | 83.29 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.78 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 2.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.10 Other | | 0.06884 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 873917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873917 -330.39289 -330.39289 -123.26017 19.939472 -128.71342 -261.00657 -330.39289 0 874000 -330.39347 -330.39347 8.3201216 16.043259 6.1779283 2.7391772 -330.39347 0 874100 -330.39349 -330.39349 1.0096555 1.536801 0.51505064 0.97711499 -330.39349 0 874200 -330.39349 -330.39349 -0.062792313 -0.024814815 0.039610921 -0.20317305 -330.39349 0 874300 -330.39349 -330.39349 0.028540933 0.043180201 0.18894851 -0.14650592 -330.39349 0 874400 -330.39349 -330.39349 -0.0019721622 -0.00052135749 -0.0019960759 -0.0033990533 -330.39349 0 874500 -330.39349 -330.39349 -7.919832e-07 -2.2820917e-06 -5.8891112e-06 5.7952533e-06 -330.39349 0 874600 -330.39349 -330.39349 -9.2374625e-09 -4.792599e-08 6.159885e-08 -4.1385247e-08 -330.39349 0 874700 -330.39349 -330.39349 -2.3444598e-08 -4.2438644e-08 -1.9554388e-08 -8.3407617e-09 -330.39349 0 874771 -330.39349 -330.39349 -5.0661552e-08 -8.0336855e-08 -2.6770154e-08 -4.4877646e-08 -330.39349 0 Loop time of 0.833973 on 1 procs for 854 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 = -330.392889956 -330.393487592 -330.393487592 Force two-norm initial, final = 0.370443 1.19446e-10 Force max component initial, final = 0.323253 9.94766e-11 Final line search alpha, max atom move = 1 9.94766e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64943 | 0.64943 | 0.64943 | 0.0 | 77.87 Neigh | 0.068177 | 0.068177 | 0.068177 | 0.0 | 8.17 Comm | 0.039418 | 0.039418 | 0.039418 | 0.0 | 4.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.11 Other | | 0.07588 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 874771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874771 -330.4225 -330.4225 -131.20125 94.655669 -166.95923 -321.30019 -330.4225 0 874800 -330.42335 -330.42335 16.76466 41.939311 6.8223434 1.532325 -330.42335 0 874900 -330.42344 -330.42344 -2.5978261 -3.784602 -1.2500217 -2.7588545 -330.42344 0 875000 -330.42344 -330.42344 -1.4275397 -0.82457831 -2.2035166 -1.2545243 -330.42344 0 875100 -330.42344 -330.42344 -0.075455829 -0.17504918 -0.036991033 -0.014327279 -330.42344 0 875200 -330.42344 -330.42344 0.0026005695 -0.016841991 0.027403879 -0.0027601795 -330.42344 0 875291 -330.42344 -330.42344 -9.5215014e-05 -1.7245808e-05 -5.0714741e-05 -0.00021768449 -330.42344 0 Loop time of 0.542133 on 1 procs for 520 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422500917 -330.423439221 -330.423439221 Force two-norm initial, final = 0.474094 5.13207e-07 Force max component initial, final = 0.397878 2.69594e-07 Final line search alpha, max atom move = 1 2.69594e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43044 | 0.43044 | 0.43044 | 0.0 | 79.40 Neigh | 0.032042 | 0.032042 | 0.032042 | 0.0 | 5.91 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 3.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.12 Other | | 0.06225 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 875291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875291 -330.45563 -330.45563 -137.3258 149.24649 -201.67655 -359.54736 -330.45563 0 875300 -330.45647 -330.45647 12.19694 -12.585061 78.32735 -29.15147 -330.45647 0 875400 -330.45685 -330.45685 2.3158047 -7.0888638 9.4120487 4.6242292 -330.45685 0 875500 -330.45686 -330.45686 -1.142454 -0.75794495 -1.8003615 -0.86905553 -330.45686 0 875600 -330.45686 -330.45686 0.04890056 0.08281906 0.10487886 -0.040996235 -330.45686 0 875700 -330.45686 -330.45686 0.00014014584 0.00050007782 0.00029478282 -0.00037442312 -330.45686 0 875800 -330.45686 -330.45686 2.9819546e-05 2.5402648e-05 3.2218441e-05 3.1837548e-05 -330.45686 0 875884 -330.45686 -330.45686 -1.9329244e-07 -2.0963605e-07 -1.7979764e-07 -1.9044363e-07 -330.45686 0 Loop time of 0.563772 on 1 procs for 593 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 = -330.455626767 -330.456856827 -330.456856827 Force two-norm initial, final = 0.553725 4.35213e-10 Force max component initial, final = 0.445183 2.59463e-10 Final line search alpha, max atom move = 1 2.59463e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45749 | 0.45749 | 0.45749 | 0.0 | 81.15 Neigh | 0.032825 | 0.032825 | 0.032825 | 0.0 | 5.82 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.12 Other | | 0.05452 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 79 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 : 875884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875884 -330.48819 -330.48819 -131.36933 184.55814 -228.1641 -350.50203 -330.48819 0 875900 -330.48909 -330.48909 0.27106686 64.67606 -6.5124524 -57.350407 -330.48909 0 876000 -330.48939 -330.48939 -0.49374883 13.630974 -8.0803863 -7.0318346 -330.48939 0 876100 -330.48939 -330.48939 0.64563883 0.38081308 0.81166536 0.74443805 -330.48939 0 876200 -330.48939 -330.48939 -0.0080733095 -0.39006656 -0.15254158 0.51838822 -330.48939 0 876300 -330.48939 -330.48939 0.35129382 0.16867312 0.3512945 0.53391385 -330.48939 0 876400 -330.48939 -330.48939 -0.016382496 -0.057609193 -0.0062420317 0.014703737 -330.48939 0 876500 -330.48939 -330.48939 -0.0014601536 -0.0052034268 0.019817535 -0.018994569 -330.48939 0 876600 -330.48939 -330.48939 -0.0034463852 -0.0030511372 -0.0037361961 -0.0035518222 -330.48939 0 876700 -330.48939 -330.48939 -6.2427262e-08 1.8787044e-08 -8.5715328e-08 -1.203535e-07 -330.48939 0 876779 -330.48939 -330.48939 1.3871625e-09 2.4295224e-09 2.0217392e-09 -2.8977404e-10 -330.48939 0 Loop time of 0.834392 on 1 procs for 895 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 = -330.488193347 -330.489393684 -330.489393684 Force two-norm initial, final = 0.575377 5.82352e-12 Force max component initial, final = 0.433923 3.00637e-12 Final line search alpha, max atom move = 1 3.00637e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68569 | 0.68569 | 0.68569 | 0.0 | 82.18 Neigh | 0.038255 | 0.038255 | 0.038255 | 0.0 | 4.58 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 3.13 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.13 Other | | 0.08312 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 876779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876779 -330.51467 -330.51467 -101.1991 213.10491 -243.47159 -273.23061 -330.51467 0 876800 -330.51531 -330.51531 -21.602679 48.415477 -44.531703 -68.69181 -330.51531 0 876900 -330.51544 -330.51544 -16.658549 -17.95782 -24.541722 -7.4761052 -330.51544 0 877000 -330.51544 -330.51544 -0.84819453 -0.44923171 -2.5509928 0.45564096 -330.51544 0 877100 -330.51544 -330.51544 -0.27976153 -0.66135456 0.2089359 -0.38686593 -330.51544 0 877200 -330.51544 -330.51544 -0.14398601 -0.062189119 -0.15897535 -0.21079355 -330.51544 0 877300 -330.51544 -330.51544 -5.8872189e-05 -0.00044526728 0.00070652649 -0.00043787578 -330.51544 0 877400 -330.51544 -330.51544 4.7018611e-06 1.9090276e-05 2.2701564e-05 -2.7686256e-05 -330.51544 0 877500 -330.51544 -330.51544 -4.9915261e-07 -6.0056601e-07 -8.7186729e-07 -2.5024531e-08 -330.51544 0 877600 -330.51544 -330.51544 1.1067734e-08 3.0806843e-08 -4.9725746e-09 7.3689332e-09 -330.51544 0 877629 -330.51544 -330.51544 3.168871e-10 -2.5766252e-10 -9.2006932e-10 2.1283932e-09 -330.51544 0 Loop time of 0.773954 on 1 procs for 850 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 = -330.514665583 -330.515441829 -330.515441829 Force two-norm initial, final = 0.530275 3.32329e-12 Force max component initial, final = 0.338214 2.63493e-12 Final line search alpha, max atom move = 1 2.63493e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63332 | 0.63332 | 0.63332 | 0.0 | 81.83 Neigh | 0.03787 | 0.03787 | 0.03787 | 0.0 | 4.89 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 3.21 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.13 Other | | 0.07668 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 877629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877629 -330.52796 -330.52796 -49.336039 235.26073 -249.59765 -133.67119 -330.52796 0 877700 -330.52824 -330.52824 -1.2693125 3.0321613 -5.4056092 -1.4344895 -330.52824 0 877800 -330.52825 -330.52825 -3.4057804 -2.6903295 -4.2073413 -3.3196703 -330.52825 0 877900 -330.52825 -330.52825 -0.96905787 -1.320682 -2.5030711 0.91657951 -330.52825 0 878000 -330.52825 -330.52825 -0.33902523 -0.21805602 -0.44131194 -0.35770773 -330.52825 0 878100 -330.52825 -330.52825 -0.090646636 0.086227762 -0.20716779 -0.15099988 -330.52825 0 878200 -330.52825 -330.52825 -0.054489585 0.12866171 -0.2612894 -0.030841067 -330.52825 0 878300 -330.52825 -330.52825 -0.01677196 0.010913325 -0.058201437 -0.0030277687 -330.52825 0 878400 -330.52825 -330.52825 0.0090002722 -0.050262256 0.030437423 0.04682565 -330.52825 0 878460 -330.52825 -330.52825 8.9901334e-06 -4.5139662e-05 -4.4645086e-06 7.6574571e-05 -330.52825 0 Loop time of 0.739929 on 1 procs for 831 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 = -330.527959098 -330.528250423 -330.528250423 Force two-norm initial, final = 0.457556 2.87184e-07 Force max component initial, final = 0.308928 9.47827e-08 Final line search alpha, max atom move = 1 9.47827e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60318 | 0.60318 | 0.60318 | 0.0 | 81.52 Neigh | 0.034249 | 0.034249 | 0.034249 | 0.0 | 4.63 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 3.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.13 Other | | 0.07607 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 878460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878460 -330.52115 -330.52115 29.017344 248.21033 -239.17718 78.018883 -330.52115 0 878500 -330.52135 -330.52135 -12.052994 -8.8681739 -11.589627 -15.701182 -330.52135 0 878600 -330.52136 -330.52136 -1.5489424 -2.0216044 -1.6067003 -1.0185224 -330.52136 0 878700 -330.52136 -330.52136 -0.22396518 -0.022107951 -0.6280866 -0.021700981 -330.52136 0 878800 -330.52136 -330.52136 -0.0040273201 -0.004440499 -0.0032239286 -0.0044175326 -330.52136 0 878803 -330.52136 -330.52136 0.0060981633 -0.0094560259 0.023982478 0.0037680376 -330.52136 0 Loop time of 0.467307 on 1 procs for 343 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 = -330.521149917 -330.52136126 -330.52136126 Force two-norm initial, final = 0.438696 3.2862e-05 Force max component initial, final = 0.307195 2.96929e-05 Final line search alpha, max atom move = 1 2.96929e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38682 | 0.38682 | 0.38682 | 0.0 | 82.78 Neigh | 0.015358 | 0.015358 | 0.015358 | 0.0 | 3.29 Comm | 0.0098596 | 0.0098596 | 0.0098596 | 0.0 | 2.11 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.05478 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 878803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878803 -330.48762 -330.48762 199.93523 310.77301 -213.54944 502.58212 -330.48762 0 878900 -330.4899 -330.4899 -13.528053 -15.60781 -8.5428414 -16.433509 -330.4899 0 879000 -330.48992 -330.48992 -7.5540243 -4.1057213 -14.62815 -3.9282012 -330.48992 0 879100 -330.48992 -330.48992 0.25923931 0.089954846 -0.102163 0.7899261 -330.48992 0 879200 -330.48992 -330.48992 0.049480236 -0.077558028 0.072583217 0.15341552 -330.48992 0 879300 -330.48992 -330.48992 0.018694892 0.058625099 -0.030448542 0.027908119 -330.48992 0 879400 -330.48992 -330.48992 0.0051021198 0.011831205 -0.0028930728 0.0063682276 -330.48992 0 879500 -330.48992 -330.48992 0.014364124 0.0062627552 0.046848279 -0.010018663 -330.48992 0 879526 -330.48992 -330.48992 -2.0730419e-05 -0.00067031134 -0.00027576227 0.00088388235 -330.48992 0 Loop time of 0.774291 on 1 procs for 723 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487618503 -330.489923123 -330.489923123 Force two-norm initial, final = 0.79766 2.91351e-06 Force max component initial, final = 0.622033 1.09377e-06 Final line search alpha, max atom move = 1 1.09377e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64194 | 0.64194 | 0.64194 | 0.0 | 82.91 Neigh | 0.039225 | 0.039225 | 0.039225 | 0.0 | 5.07 Comm | 0.036354 | 0.036354 | 0.036354 | 0.0 | 4.70 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.05588 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 879526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879526 -330.42403 -330.42403 409.28472 365.11054 -173.39502 1036.1386 -330.42403 0 879600 -330.43178 -330.43178 -5.5644171 -1.0636216 -19.931007 4.3013769 -330.43178 0 879700 -330.43189 -330.43189 0.66473865 -0.25140362 -1.2462872 3.4919068 -330.43189 0 879800 -330.4319 -330.4319 0.95683861 0.19298887 0.97780496 1.699722 -330.4319 0 879900 -330.4319 -330.4319 -0.009938008 -0.26322674 -0.084585049 0.31799776 -330.4319 0 880000 -330.4319 -330.4319 0.31383148 0.33109066 0.32195809 0.28844569 -330.4319 0 880100 -330.4319 -330.4319 -0.00095683684 -0.0011984644 0.0091433856 -0.010815432 -330.4319 0 880154 -330.4319 -330.4319 -0.00049095408 0.0026806679 0.0021918061 -0.0063453362 -330.4319 0 Loop time of 0.621836 on 1 procs for 628 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 = -330.424026388 -330.43189916 -330.43189916 Force two-norm initial, final = 1.42244 8.99901e-06 Force max component initial, final = 1.2826 7.85231e-06 Final line search alpha, max atom move = 1 7.85231e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49986 | 0.49986 | 0.49986 | 0.0 | 80.38 Neigh | 0.040933 | 0.040933 | 0.040933 | 0.0 | 6.58 Comm | 0.031042 | 0.031042 | 0.031042 | 0.0 | 4.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.04931 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 880154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880154 -330.33978 -330.33978 506.11517 309.55641 -126.4771 1335.2662 -330.33978 0 880200 -330.35163 -330.35163 -26.356757 124.39793 -239.99938 36.531177 -330.35163 0 880300 -330.35199 -330.35199 -0.5292866 -0.23843887 -1.613056 0.26363508 -330.35199 0 880400 -330.352 -330.352 0.23577503 0.59419114 0.15867572 -0.045541778 -330.352 0 880500 -330.352 -330.352 0.2779034 0.0086956891 0.4944955 0.33051902 -330.352 0 880600 -330.352 -330.352 0.17840492 0.082371086 0.062420909 0.39042277 -330.352 0 880700 -330.352 -330.352 0.009651911 -0.1168516 -0.012538438 0.15834577 -330.352 0 880800 -330.352 -330.352 0.00017326199 -0.017000044 0.0040346967 0.013485133 -330.352 0 880813 -330.352 -330.352 0.024513233 0.03521232 -0.00868791 0.047015288 -330.352 0 Loop time of 0.665868 on 1 procs for 659 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339784161 -330.351996511 -330.351996511 Force two-norm initial, final = 1.76605 7.89036e-05 Force max component initial, final = 1.65336 5.8195e-05 Final line search alpha, max atom move = 1 5.8195e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50132 | 0.50132 | 0.50132 | 0.0 | 75.29 Neigh | 0.084994 | 0.084994 | 0.084994 | 0.0 | 12.76 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 2.41 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.06277 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880813 -330.24366 -330.24366 536.19684 219.2333 -81.374952 1470.7322 -330.24366 0 880900 -330.25787 -330.25787 0.34045661 3.0456263 -5.3088072 3.2845507 -330.25787 0 881000 -330.25794 -330.25794 0.099840424 0.18932016 0.058546007 0.051655102 -330.25794 0 881100 -330.25794 -330.25794 -0.25970279 -0.39778886 0.18849054 -0.56981004 -330.25794 0 881200 -330.25795 -330.25795 0.29075763 -0.087043814 0.32872922 0.63058749 -330.25795 0 881300 -330.25795 -330.25795 -0.029949295 -0.057615885 -0.011229879 -0.021002122 -330.25795 0 881400 -330.25795 -330.25795 -0.0093430019 -0.01805296 -0.01229664 0.0023205943 -330.25795 0 881500 -330.25795 -330.25795 -0.00054620268 -0.00096137007 -0.0017794262 0.0011021882 -330.25795 0 881600 -330.25795 -330.25795 -8.5284154e-08 -1.4120743e-06 1.245173e-06 -8.8951083e-08 -330.25795 0 881695 -330.25795 -330.25795 5.5069457e-08 6.6877466e-08 5.5858422e-08 4.2472483e-08 -330.25795 0 Loop time of 0.679144 on 1 procs for 882 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 = -330.243657052 -330.257945026 -330.257945026 Force two-norm initial, final = 1.91404 1.30468e-10 Force max component initial, final = 1.82173 8.28861e-11 Final line search alpha, max atom move = 1 8.28861e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55677 | 0.55677 | 0.55677 | 0.0 | 81.98 Neigh | 0.040755 | 0.040755 | 0.040755 | 0.0 | 6.00 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 3.07 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.12 Other | | 0.05985 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881695 -330.14275 -330.14275 542.01312 145.06125 -38.044308 1519.0224 -330.14275 0 881700 -330.15303 -330.15303 -199.05556 -338.23181 -249.47218 -9.4627023 -330.15303 0 881800 -330.15747 -330.15747 6.8974349 25.928033 16.784032 -22.01976 -330.15747 0 881900 -330.1575 -330.1575 -0.16292815 -3.1861356 -0.29628969 2.9936408 -330.1575 0 882000 -330.1575 -330.1575 -0.70879825 -0.69199232 -0.5531796 -0.88122283 -330.1575 0 882100 -330.1575 -330.1575 -0.13434629 -0.17465283 -0.089283552 -0.13910251 -330.1575 0 882200 -330.1575 -330.1575 -0.048068977 -0.091989982 -0.0063253514 -0.045891598 -330.1575 0 882300 -330.1575 -330.1575 -0.027563676 -0.014424826 -0.017975523 -0.05029068 -330.1575 0 882400 -330.1575 -330.1575 -0.00063979096 0.0029966746 -0.0032922337 -0.0016238137 -330.1575 0 882500 -330.1575 -330.1575 -0.011505897 -0.020581563 -0.0042738918 -0.0096622362 -330.1575 0 882534 -330.1575 -330.1575 -3.5298699e-05 0.00029832498 -0.00028327651 -0.00012094457 -330.1575 0 Loop time of 0.640831 on 1 procs for 839 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 = -330.14274795 -330.157500664 -330.157500664 Force two-norm initial, final = 1.96291 9.31198e-07 Force max component initial, final = 1.88225 3.69894e-07 Final line search alpha, max atom move = 1 3.69894e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52548 | 0.52548 | 0.52548 | 0.0 | 82.00 Neigh | 0.035511 | 0.035511 | 0.035511 | 0.0 | 5.54 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 3.03 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.12 Other | | 0.05945 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 101 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 : 882534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882534 -330.04365 -330.04365 538.27429 102.25078 1.6235148 1510.9486 -330.04365 0 882600 -330.05759 -330.05759 20.630195 65.860713 -68.348628 64.378499 -330.05759 0 882700 -330.05774 -330.05774 -1.49735 -5.9601707 -0.3495352 1.8176559 -330.05774 0 882800 -330.05774 -330.05774 0.25332077 1.20896 -0.077150077 -0.37184759 -330.05774 0 882900 -330.05774 -330.05774 0.2378907 0.12424336 0.54240414 0.047024614 -330.05774 0 883000 -330.05774 -330.05774 -0.12270324 -0.65720898 0.24634157 0.042757688 -330.05774 0 883100 -330.05774 -330.05774 -0.070699958 -0.062218313 -0.055166523 -0.094715037 -330.05774 0 883200 -330.05774 -330.05774 -0.021339872 -0.014247473 -0.024704208 -0.025067934 -330.05774 0 883300 -330.05774 -330.05774 -4.7112354e-05 0.001914035 -0.0012291598 -0.00082621224 -330.05774 0 883400 -330.05774 -330.05774 1.9249916e-06 -2.9164484e-07 -1.7485683e-06 7.815188e-06 -330.05774 0 883500 -330.05774 -330.05774 3.2153473e-07 2.4195763e-07 4.67529e-07 2.5511756e-07 -330.05774 0 883530 -330.05774 -330.05774 2.0418199e-09 3.8100988e-09 7.9943894e-10 1.515922e-09 -330.05774 0 Loop time of 0.731002 on 1 procs for 996 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 = -330.043647598 -330.057741671 -330.057741671 Force two-norm initial, final = 1.94683 9.25297e-12 Force max component initial, final = 1.87298 4.726e-12 Final line search alpha, max atom move = 1 4.726e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60215 | 0.60215 | 0.60215 | 0.0 | 82.37 Neigh | 0.036813 | 0.036813 | 0.036813 | 0.0 | 5.04 Comm | 0.023295 | 0.023295 | 0.023295 | 0.0 | 3.19 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.12 Other | | 0.06768 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 98 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 : 883530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883530 -329.95156 -329.95156 515.22191 70.660884 27.292947 1447.7119 -329.95156 0 883600 -329.96387 -329.96387 -14.3772 -41.612023 -28.701233 27.181657 -329.96387 0 883700 -329.96407 -329.96407 5.1854883 3.3330851 8.2011101 4.0222698 -329.96407 0 883800 -329.96407 -329.96407 0.042496701 1.3674246 0.45365163 -1.6935861 -329.96407 0 883900 -329.96407 -329.96407 -0.25928821 -0.30036755 -0.19847899 -0.27901809 -329.96407 0 884000 -329.96407 -329.96407 0.00025805364 0.00039233838 0.00021962502 0.0001621975 -329.96407 0 884100 -329.96407 -329.96407 -2.4770053e-07 -2.7077268e-05 2.0560319e-05 5.7738471e-06 -329.96407 0 884200 -329.96407 -329.96407 5.7446195e-08 4.2437594e-06 -8.1309683e-06 4.0595475e-06 -329.96407 0 884300 -329.96407 -329.96407 3.5404176e-08 3.8097352e-08 -3.5897801e-08 1.0401298e-07 -329.96407 0 884374 -329.96407 -329.96407 2.5046402e-09 6.9758631e-10 1.8406383e-09 4.9756958e-09 -329.96407 0 Loop time of 0.673617 on 1 procs for 844 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 = -329.951559685 -329.964070414 -329.964070414 Force two-norm initial, final = 1.86258 1.42791e-11 Force max component initial, final = 1.79532 6.16928e-12 Final line search alpha, max atom move = 1 6.16928e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5567 | 0.5567 | 0.5567 | 0.0 | 82.64 Neigh | 0.028567 | 0.028567 | 0.028567 | 0.0 | 4.24 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 3.02 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.11 Other | | 0.06708 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884374 -329.86894 -329.86894 464.01793 27.098657 32.95709 1331.998 -329.86894 0 884400 -329.87876 -329.87876 -140.8713 -31.616541 -181.19545 -209.8019 -329.87876 0 884500 -329.87924 -329.87924 6.0270372 -1.6333766 5.9374166 13.777072 -329.87924 0 884600 -329.87924 -329.87924 0.33745452 0.56676754 0.34671994 0.09887608 -329.87924 0 884700 -329.87924 -329.87924 1.0874818 0.94554172 1.4461633 0.87074031 -329.87924 0 884800 -329.87924 -329.87924 -0.04663708 0.19055017 0.15119224 -0.48165365 -329.87924 0 884900 -329.87924 -329.87924 0.13083361 0.056481605 0.12408585 0.21193337 -329.87924 0 885000 -329.87924 -329.87924 -0.12928016 -0.14170099 -0.12527734 -0.12086216 -329.87924 0 885100 -329.87924 -329.87924 0.015694732 0.013665959 0.039746262 -0.0063280233 -329.87924 0 885200 -329.87924 -329.87924 7.2408647e-05 -0.00047418922 0.00046284178 0.00022857338 -329.87924 0 885300 -329.87924 -329.87924 3.5798044e-07 -9.5249338e-06 6.1550887e-06 4.4437865e-06 -329.87924 0 885400 -329.87924 -329.87924 -8.1858394e-08 -6.6842187e-08 -9.8657232e-08 -8.0075763e-08 -329.87924 0 885448 -329.87924 -329.87924 7.2391878e-10 1.0323995e-09 -6.0612595e-10 1.7454828e-09 -329.87924 0 Loop time of 1.38514 on 1 procs for 1074 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.868943085 -329.87924483 -329.87924483 Force two-norm initial, final = 1.71149 7.28816e-12 Force max component initial, final = 1.65249 2.94693e-12 Final line search alpha, max atom move = 1 2.94693e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 81.93 Neigh | 0.033201 | 0.033201 | 0.033201 | 0.0 | 2.40 Comm | 0.063297 | 0.063297 | 0.063297 | 0.0 | 4.57 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.07 Other | | 0.1526 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 885448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885448 -329.87931 -329.87931 -0.35807591 -0.13771839 0.13453564 -1.071045 -329.87931 0 885500 -329.87931 -329.87931 -0.00014901293 -0.0014174941 -0.00083047683 0.0018009321 -329.87931 0 885600 -329.87931 -329.87931 -1.8881963e-07 3.5428256e-06 2.6158595e-05 -3.026788e-05 -329.87931 0 885700 -329.87931 -329.87931 3.223891e-10 4.3203456e-07 -6.6236706e-07 2.3129967e-07 -329.87931 0 885728 -329.87931 -329.87931 5.2873754e-09 3.6714914e-09 9.9178734e-09 2.2727613e-09 -329.87931 0 Loop time of 0.330766 on 1 procs for 280 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879310342 -329.879310349 -329.879310349 Force two-norm initial, final = 0.00139015 2.81751e-11 Force max component initial, final = 0.00132924 1.23087e-11 Final line search alpha, max atom move = 1 1.23087e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27205 | 0.27205 | 0.27205 | 0.0 | 82.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067611 | 0.0067611 | 0.0067611 | 0.0 | 2.04 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.09 Other | | 0.05162 | | | 15.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 885728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885728 -329.79601 -329.79601 397.94372 -19.198196 29.219496 1183.8099 -329.79601 0 885800 -329.80391 -329.80391 -6.9195645 33.114587 -22.261192 -31.612089 -329.80391 0 885900 -329.80398 -329.80398 -3.0446043 -5.6456431 0.41884318 -3.9070131 -329.80398 0 886000 -329.80399 -329.80399 -1.7629606 -1.339115 -2.3808622 -1.5689045 -329.80399 0 886100 -329.80399 -329.80399 -0.75784337 -1.2361022 -2.2755164 1.2380884 -329.80399 0 886194 -329.80399 -329.80399 -0.00063628823 -0.021048956 0.02979346 -0.010653369 -329.80399 0 Loop time of 0.562572 on 1 procs for 466 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 = -329.796010482 -329.803987356 -329.803987356 Force two-norm initial, final = 1.52044 5.0684e-05 Force max component initial, final = 1.46919 3.69864e-05 Final line search alpha, max atom move = 1 3.69864e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42133 | 0.42133 | 0.42133 | 0.0 | 74.89 Neigh | 0.071944 | 0.071944 | 0.071944 | 0.0 | 12.79 Comm | 0.013287 | 0.013287 | 0.013287 | 0.0 | 2.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.05543 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 886194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886194 -329.73226 -329.73226 333.62697 -49.474408 27.914336 1022.441 -329.73226 0 886200 -329.73627 -329.73627 123.81152 158.71998 10.503831 202.21075 -329.73627 0 886300 -329.73813 -329.73813 -0.37555334 -0.86554757 -0.48005643 0.21894398 -329.73813 0 886400 -329.73814 -329.73814 -1.5535112 -0.57357605 -1.5776128 -2.5093447 -329.73814 0 886500 -329.73814 -329.73814 -0.17900599 0.12502311 -0.14076621 -0.52127489 -329.73814 0 886600 -329.73814 -329.73814 -0.025807191 -0.066534242 0.098952184 -0.10983952 -329.73814 0 886700 -329.73814 -329.73814 -0.011424956 -0.0077890977 -0.017941189 -0.0085445822 -329.73814 0 886800 -329.73814 -329.73814 -0.0024225307 -0.0031197084 -0.0012327364 -0.0029151472 -329.73814 0 886900 -329.73814 -329.73814 0.0058900299 0.005647729 0.0061658607 0.0058564999 -329.73814 0 886959 -329.73814 -329.73814 -0.00022312958 -0.00041728194 -0.00038830641 0.0001361996 -329.73814 0 Loop time of 0.824042 on 1 procs for 765 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732262965 -329.738143361 -329.738143361 Force two-norm initial, final = 1.31424 7.29195e-07 Force max component initial, final = 1.26932 5.1826e-07 Final line search alpha, max atom move = 1 5.1826e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63747 | 0.63747 | 0.63747 | 0.0 | 77.36 Neigh | 0.056602 | 0.056602 | 0.056602 | 0.0 | 6.87 Comm | 0.048636 | 0.048636 | 0.048636 | 0.0 | 5.90 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.08034 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 886959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886959 -329.67775 -329.67775 276.15619 -59.108734 31.139269 856.43804 -329.67775 0 887000 -329.68171 -329.68171 -29.710546 -20.597928 -32.281105 -36.252605 -329.68171 0 887100 -329.68186 -329.68186 9.4161772 11.021782 11.754197 5.4725525 -329.68186 0 887200 -329.68186 -329.68186 -0.91776859 -0.73861801 -0.66953638 -1.3451514 -329.68186 0 887300 -329.68186 -329.68186 -0.15316273 -0.35816324 0.12386001 -0.22518496 -329.68186 0 887400 -329.68186 -329.68186 -0.0098246376 -0.043230648 -0.049604603 0.063361339 -329.68186 0 887500 -329.68186 -329.68186 -6.8332769e-05 -0.00038100693 -0.00039445693 0.00057046555 -329.68186 0 887600 -329.68186 -329.68186 7.2812145e-07 -1.7826971e-05 1.2615572e-05 7.3957638e-06 -329.68186 0 887667 -329.68186 -329.68186 1.0347609e-07 1.2707446e-07 4.1029847e-08 1.4232397e-07 -329.68186 0 Loop time of 1.09778 on 1 procs for 708 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.677749758 -329.681859139 -329.681859139 Force two-norm initial, final = 1.10226 3.52143e-10 Force max component initial, final = 1.06353 1.76723e-10 Final line search alpha, max atom move = 1 1.76723e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90799 | 0.90799 | 0.90799 | 0.0 | 82.71 Neigh | 0.064328 | 0.064328 | 0.064328 | 0.0 | 5.86 Comm | 0.033783 | 0.033783 | 0.033783 | 0.0 | 3.08 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.06 Other | | 0.09087 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 887667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887667 -329.63278 -329.63278 224.21102 -51.319297 35.165765 688.7866 -329.63278 0 887700 -329.63535 -329.63535 -3.3385969 -3.5657391 1.1463115 -7.596363 -329.63535 0 887800 -329.63544 -329.63544 0.64151661 0.58717189 0.75098843 0.58638952 -329.63544 0 887900 -329.63544 -329.63544 -0.47618086 -0.75988422 -0.89449963 0.22584126 -329.63544 0 888000 -329.63544 -329.63544 -0.22800804 0.01719989 -0.46884066 -0.23238335 -329.63544 0 888100 -329.63544 -329.63544 -0.024174342 -0.10245303 -0.11342181 0.14335182 -329.63544 0 888200 -329.63544 -329.63544 0.064312674 0.19848764 -0.023770287 0.018220672 -329.63544 0 888245 -329.63544 -329.63544 0.0034967454 -0.031128369 0.014114753 0.027503853 -329.63544 0 Loop time of 0.755651 on 1 procs for 578 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632776781 -329.635444814 -329.635444814 Force two-norm initial, final = 0.887323 5.51745e-05 Force max component initial, final = 0.855536 3.86757e-05 Final line search alpha, max atom move = 1 3.86757e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 84.34 Neigh | 0.042962 | 0.042962 | 0.042962 | 0.0 | 5.69 Comm | 0.015221 | 0.015221 | 0.015221 | 0.0 | 2.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.08 Other | | 0.05945 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 888245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888245 -329.59787 -329.59787 176.49514 -27.756131 35.451078 521.79046 -329.59787 0 888300 -329.59939 -329.59939 -7.2592781 -5.9310245 -6.1375001 -9.7093096 -329.59939 0 888400 -329.59942 -329.59942 0.29064727 1.3256695 -1.7076761 1.2539484 -329.59942 0 888500 -329.59942 -329.59942 0.15190374 0.6251641 0.6258772 -0.79533009 -329.59942 0 888600 -329.59942 -329.59942 0.00073092601 -0.00012651142 0.0014338729 0.00088541654 -329.59942 0 888700 -329.59942 -329.59942 0.0039053697 0.0028017287 0.0068234097 0.0020909706 -329.59942 0 888800 -329.59942 -329.59942 1.4684622e-07 -1.4885312e-06 -5.9301409e-06 7.8592108e-06 -329.59942 0 888900 -329.59942 -329.59942 -3.703198e-08 -2.5340656e-09 -1.1770624e-07 9.1443653e-09 -329.59942 0 888933 -329.59942 -329.59942 -1.7737033e-08 1.0608459e-09 -3.2345093e-08 -2.1926851e-08 -329.59942 0 Loop time of 0.778934 on 1 procs for 688 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.597872206 -329.599421158 -329.599421158 Force two-norm initial, final = 0.672032 5.42714e-11 Force max component initial, final = 0.648237 4.01882e-11 Final line search alpha, max atom move = 1 4.01882e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65309 | 0.65309 | 0.65309 | 0.0 | 83.84 Neigh | 0.031001 | 0.031001 | 0.031001 | 0.0 | 3.98 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 3.52 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.09 Other | | 0.06656 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 888933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888933 -329.57384 -329.57384 129.3753 3.7552351 29.437036 354.93361 -329.57384 0 889000 -329.57456 -329.57456 -4.7185993 -6.3576924 -0.7299113 -7.0681942 -329.57456 0 889100 -329.57458 -329.57458 -0.59277421 -1.4064255 0.004232191 -0.37612927 -329.57458 0 889200 -329.57458 -329.57458 -0.025664481 -0.074843916 0.63387941 -0.63602894 -329.57458 0 889300 -329.57458 -329.57458 -0.16519443 -0.023525507 -0.13787825 -0.33417952 -329.57458 0 889400 -329.57458 -329.57458 -0.00016832222 0.0010225142 -0.0011787048 -0.00034877599 -329.57458 0 889412 -329.57458 -329.57458 -0.0063820181 0.0053633728 -0.01944057 -0.0050688573 -329.57458 0 Loop time of 0.602572 on 1 procs for 479 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 = -329.573843061 -329.574576654 -329.574576654 Force two-norm initial, final = 0.457196 2.59912e-05 Force max component initial, final = 0.441016 2.41579e-05 Final line search alpha, max atom move = 1 2.41579e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49113 | 0.49113 | 0.49113 | 0.0 | 81.50 Neigh | 0.042384 | 0.042384 | 0.042384 | 0.0 | 7.03 Comm | 0.0127 | 0.0127 | 0.0127 | 0.0 | 2.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.08 Other | | 0.05578 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 889412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889412 -329.56157 -329.56157 72.439404 18.072939 16.646598 182.59867 -329.56157 0 889500 -329.56178 -329.56178 -0.6932392 -0.41503008 -0.78518729 -0.87950024 -329.56178 0 889600 -329.56178 -329.56178 -0.56372913 -0.6696434 -1.00391 -0.01763399 -329.56178 0 889700 -329.56178 -329.56178 -0.50052931 -0.38214176 -0.63282031 -0.48662588 -329.56178 0 889800 -329.56178 -329.56178 0.16113518 0.080597094 0.27282585 0.1299826 -329.56178 0 889900 -329.56178 -329.56178 -0.022732783 0.067378751 -0.25147123 0.11589413 -329.56178 0 890000 -329.56178 -329.56178 -0.037994187 -0.034565795 -0.030703335 -0.048713431 -329.56178 0 890100 -329.56178 -329.56178 -0.011551759 -0.021472656 -0.0092237948 -0.0039588261 -329.56178 0 890200 -329.56178 -329.56178 0.00015841634 0.00016967704 0.00017571941 0.00012985256 -329.56178 0 890300 -329.56178 -329.56178 -4.4611087e-07 -5.7137463e-07 -3.6196226e-07 -4.0499571e-07 -329.56178 0 890341 -329.56178 -329.56178 1.6724737e-08 1.7791679e-08 1.4421034e-08 1.7961497e-08 -329.56178 0 Loop time of 1.12762 on 1 procs for 929 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561572078 -329.561780338 -329.561780338 Force two-norm initial, final = 0.236844 4.91415e-11 Force max component initial, final = 0.226912 2.23207e-11 Final line search alpha, max atom move = 1 2.23207e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94985 | 0.94985 | 0.94985 | 0.0 | 84.24 Neigh | 0.0115 | 0.0115 | 0.0115 | 0.0 | 1.02 Comm | 0.03841 | 0.03841 | 0.03841 | 0.0 | 3.41 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.09 Other | | 0.1267 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 26 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 : 890341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890341 -329.56154 -329.56154 1.4558958 1.4516176 -0.69451237 3.6105821 -329.56154 0 890400 -329.56155 -329.56155 0.32073626 0.49282393 1.6710826 -1.2016978 -329.56155 0 890500 -329.56155 -329.56155 -0.055186356 -0.0077099359 -0.20539907 0.047549934 -329.56155 0 890600 -329.56155 -329.56155 -0.22824695 -0.25768607 -0.12003651 -0.30701826 -329.56155 0 890700 -329.56155 -329.56155 0.017648604 0.034053875 0.0023264694 0.016565468 -329.56155 0 890800 -329.56155 -329.56155 -0.00026099594 0.0014413005 -6.6505509e-05 -0.0021577828 -329.56155 0 890900 -329.56155 -329.56155 3.1408771e-06 1.2170081e-05 7.3293512e-05 -7.6040962e-05 -329.56155 0 891000 -329.56155 -329.56155 -1.8363647e-08 1.4702485e-08 -3.4307453e-08 -3.5485973e-08 -329.56155 0 891100 -329.56155 -329.56155 2.8938552e-09 6.4263077e-08 -1.1892115e-07 6.3339638e-08 -329.56155 0 891157 -329.56155 -329.56155 2.8361543e-10 1.4152756e-09 3.704069e-10 -9.3483627e-10 -329.56155 0 Loop time of 0.957042 on 1 procs for 816 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561535394 -329.561550223 -329.561550223 Force two-norm initial, final = 0.0168498 5.00726e-12 Force max component initial, final = 0.00607929 1.75886e-12 Final line search alpha, max atom move = 1 1.75886e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84752 | 0.84752 | 0.84752 | 0.0 | 88.56 Neigh | 0.0037971 | 0.0037971 | 0.0037971 | 0.0 | 0.40 Comm | 0.039192 | 0.039192 | 0.039192 | 0.0 | 4.10 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.09 Other | | 0.06551 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 891157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891157 -329.57372 -329.57372 -68.520933 -16.928316 -18.350191 -170.28429 -329.57372 0 891200 -329.5739 -329.5739 4.0189858 -12.364584 1.607208 22.814333 -329.5739 0 891300 -329.57391 -329.57391 0.34760634 0.16050973 0.62903772 0.25327158 -329.57391 0 891400 -329.57391 -329.57391 -0.075056856 -0.033431857 -0.57217839 0.38043968 -329.57391 0 891500 -329.57391 -329.57391 -0.47174926 -0.5027334 -0.60316941 -0.30934497 -329.57391 0 891600 -329.57391 -329.57391 0.0039028314 0.0075357184 0.0018885873 0.0022841885 -329.57391 0 891700 -329.57391 -329.57391 0.00022509039 0.00024512642 0.00025968205 0.0001704627 -329.57391 0 891800 -329.57391 -329.57391 3.042915e-06 4.905071e-06 9.9941791e-06 -5.7705052e-06 -329.57391 0 891900 -329.57391 -329.57391 1.2358152e-07 -6.9088688e-08 8.5154347e-08 3.5467891e-07 -329.57391 0 892000 -329.57391 -329.57391 -3.0030962e-08 -1.2852338e-08 -4.0189442e-08 -3.7051104e-08 -329.57391 0 892042 -329.57391 -329.57391 -3.5546838e-09 -3.3042814e-09 -2.9262057e-09 -4.4335642e-09 -329.57391 0 Loop time of 1.06852 on 1 procs for 885 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.573717328 -329.573907336 -329.573907336 Force two-norm initial, final = 0.221309 8.48295e-12 Force max component initial, final = 0.211624 5.50982e-12 Final line search alpha, max atom move = 1 5.50982e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89898 | 0.89898 | 0.89898 | 0.0 | 84.13 Neigh | 0.01208 | 0.01208 | 0.01208 | 0.0 | 1.13 Comm | 0.045298 | 0.045298 | 0.045298 | 0.0 | 4.24 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.1111 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 892042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892042 -329.5977 -329.5977 -122.06999 -6.015445 -31.885566 -328.30895 -329.5977 0 892100 -329.59836 -329.59836 6.141156 5.2071024 11.009389 2.2069764 -329.59836 0 892200 -329.59838 -329.59838 0.86300481 -1.8902354 2.2568243 2.2224255 -329.59838 0 892300 -329.59838 -329.59838 0.69434895 0.34240336 -0.047702927 1.7883464 -329.59838 0 892400 -329.59838 -329.59838 0.66169679 0.70146391 1.2138886 0.069737888 -329.59838 0 892500 -329.59838 -329.59838 0.016460967 -0.052929747 0.038326264 0.063986384 -329.59838 0 892600 -329.59838 -329.59838 0.01555118 0.021076612 0.016647914 0.0089290131 -329.59838 0 892700 -329.59838 -329.59838 0.011560006 0.010117594 0.01632222 0.0082402057 -329.59838 0 892800 -329.59838 -329.59838 0.00012644957 0.000163989 0.00013775428 7.7605429e-05 -329.59838 0 892892 -329.59838 -329.59838 9.7042995e-08 1.9065571e-07 7.5127272e-08 2.5346e-08 -329.59838 0 Loop time of 1.01535 on 1 procs for 850 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.597699315 -329.598379009 -329.598379009 Force two-norm initial, final = 0.423643 2.71155e-10 Force max component initial, final = 0.407985 2.36892e-10 Final line search alpha, max atom move = 1 2.36892e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8431 | 0.8431 | 0.8431 | 0.0 | 83.04 Neigh | 0.03422 | 0.03422 | 0.03422 | 0.0 | 3.37 Comm | 0.031111 | 0.031111 | 0.031111 | 0.0 | 3.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.10 Other | | 0.1057 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 892892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892892 -329.63273 -329.63273 -163.32297 23.019224 -38.763652 -474.22449 -329.63273 0 892900 -329.63387 -329.63387 1.5339359 21.793734 -13.379787 -3.8121394 -329.63387 0 893000 -329.63415 -329.63415 -15.62635 -24.598305 -13.536178 -8.7445674 -329.63415 0 893100 -329.63416 -329.63416 -0.19616673 0.46928268 0.2933047 -1.3510876 -329.63416 0 893200 -329.63416 -329.63416 0.63284907 0.95882558 0.59764118 0.34208045 -329.63416 0 893300 -329.63416 -329.63416 0.016992845 0.01255198 0.01150069 0.026925865 -329.63416 0 893334 -329.63416 -329.63416 0.0033456636 0.013863413 0.0012608542 -0.0050872766 -329.63416 0 Loop time of 0.576801 on 1 procs for 442 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 = -329.632730086 -329.634160727 -329.634160727 Force two-norm initial, final = 0.611474 2.99453e-05 Force max component initial, final = 0.589242 1.7222e-05 Final line search alpha, max atom move = 1 1.7222e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42414 | 0.42414 | 0.42414 | 0.0 | 73.53 Neigh | 0.059571 | 0.059571 | 0.059571 | 0.0 | 10.33 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 4.32 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.06758 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893334 -329.67815 -329.67815 -203.9421 44.414938 -38.925642 -617.3156 -329.67815 0 893400 -329.68058 -329.68058 -10.172659 -5.1170229 -14.092286 -11.308668 -329.68058 0 893500 -329.68061 -329.68061 0.42937348 0.90641616 -0.5714856 0.95318989 -329.68061 0 893600 -329.68061 -329.68061 0.67127846 1.0137629 0.42843657 0.57163593 -329.68061 0 893700 -329.68061 -329.68061 -0.00585927 -0.0042761941 0.0014178265 -0.014719442 -329.68061 0 893800 -329.68061 -329.68061 -0.0080388015 -0.013085335 -0.001132705 -0.0098983639 -329.68061 0 893900 -329.68061 -329.68061 -2.5262729e-05 -2.6387809e-06 -7.3568359e-06 -6.579257e-05 -329.68061 0 894000 -329.68061 -329.68061 4.7109312e-07 4.5240588e-07 4.4958221e-07 5.1129125e-07 -329.68061 0 894100 -329.68061 -329.68061 -5.2120159e-09 -3.0521301e-08 -5.6569313e-08 7.1454567e-08 -329.68061 0 894200 -329.68061 -329.68061 -4.5622037e-10 -4.7484597e-11 -1.1855228e-10 -1.2026242e-09 -329.68061 0 Loop time of 1.02762 on 1 procs for 866 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.678147489 -329.68060735 -329.68060735 Force two-norm initial, final = 0.795686 1.89018e-12 Force max component initial, final = 0.766918 1.49415e-12 Final line search alpha, max atom move = 1 1.49415e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86922 | 0.86922 | 0.86922 | 0.0 | 84.59 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 3.10 Comm | 0.041697 | 0.041697 | 0.041697 | 0.0 | 4.06 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.08382 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 894200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894200 -329.73371 -329.73371 -248.61734 49.490807 -34.266705 -761.07613 -329.73371 0 894300 -329.73748 -329.73748 4.7630387 -0.41686383 3.5764223 11.129558 -329.73748 0 894400 -329.73751 -329.73751 0.16535574 0.16280942 -0.071247488 0.40450529 -329.73751 0 894500 -329.73751 -329.73751 0.073547576 0.070186211 0.083913473 0.066543044 -329.73751 0 894600 -329.73751 -329.73751 0.0049278517 0.012946292 0.033610579 -0.031773316 -329.73751 0 894700 -329.73751 -329.73751 0.00029234328 0.00023837413 0.00030070052 0.00033795518 -329.73751 0 894800 -329.73751 -329.73751 -4.8694249e-06 -1.1289482e-06 -1.6714442e-05 3.2351155e-06 -329.73751 0 894900 -329.73751 -329.73751 -9.7892146e-08 -8.0187505e-08 -1.0573181e-07 -1.0775713e-07 -329.73751 0 894971 -329.73751 -329.73751 1.380997e-08 3.1003348e-08 1.5231931e-08 -4.8053694e-09 -329.73751 0 Loop time of 0.883109 on 1 procs for 771 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733705237 -329.737505899 -329.737505899 Force two-norm initial, final = 0.979161 6.43692e-11 Force max component initial, final = 0.945332 3.84952e-11 Final line search alpha, max atom move = 1 3.84952e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73806 | 0.73806 | 0.73806 | 0.0 | 83.57 Neigh | 0.037147 | 0.037147 | 0.037147 | 0.0 | 4.21 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 3.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07589 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894971 -329.79957 -329.79957 -297.5827 38.958408 -28.791894 -902.91461 -329.79957 0 895000 -329.80472 -329.80472 -15.176302 -0.52300592 -15.369041 -29.636859 -329.80472 0 895100 -329.80501 -329.80501 7.48221 4.1940216 8.2134832 10.039125 -329.80501 0 895200 -329.80503 -329.80503 -1.5181995 -1.6508186 -1.2926745 -1.6111054 -329.80503 0 895300 -329.80503 -329.80503 0.014126171 0.79355321 -1.0194157 0.26824097 -329.80503 0 895400 -329.80503 -329.80503 0.0017611756 0.0060110286 0.009019243 -0.0097467449 -329.80503 0 895500 -329.80503 -329.80503 0.0019726359 0.0025646574 0.0013111137 0.0020421366 -329.80503 0 895600 -329.80503 -329.80503 0.00019738256 -0.0001932096 1.0700975e-05 0.00077465631 -329.80503 0 895665 -329.80503 -329.80503 -8.2535421e-05 -0.00019038928 -1.3565387e-05 -4.36516e-05 -329.80503 0 Loop time of 0.795934 on 1 procs for 694 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 = -329.799572507 -329.805031415 -329.805031415 Force two-norm initial, final = 1.15933 2.49229e-07 Force max component initial, final = 1.12124 2.36324e-07 Final line search alpha, max atom move = 1 2.36324e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63214 | 0.63214 | 0.63214 | 0.0 | 79.42 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 5.60 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 2.29 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.08 Other | | 0.1002 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 895665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895665 -329.87622 -329.87622 -349.35928 12.470085 -26.827563 -1033.7204 -329.87622 0 895700 -329.88322 -329.88322 -47.522607 -86.660172 -5.0413635 -50.866286 -329.88322 0 895800 -329.88358 -329.88358 3.5514228 6.5812521 1.2880368 2.7849795 -329.88358 0 895900 -329.88358 -329.88358 -0.27161863 1.3919336 0.77774199 -2.9845315 -329.88358 0 896000 -329.88358 -329.88358 0.32156554 0.49108067 0.19760593 0.27601001 -329.88358 0 896100 -329.88358 -329.88358 0.073021025 0.085043304 0.071541757 0.062478014 -329.88358 0 896200 -329.88358 -329.88358 1.0626987e-06 -1.1856103e-05 0.00010296211 -8.7917909e-05 -329.88358 0 896300 -329.88358 -329.88358 2.9909032e-06 9.0804613e-06 2.5295454e-06 -2.6372969e-06 -329.88358 0 896400 -329.88358 -329.88358 -7.5569229e-09 -8.9584523e-09 -4.5478467e-09 -9.1644698e-09 -329.88358 0 896485 -329.88358 -329.88358 -9.7977774e-09 -1.6308185e-08 -9.4167589e-09 -3.6683887e-09 -329.88358 0 Loop time of 1.03904 on 1 procs for 820 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.876221259 -329.883581098 -329.883581098 Force two-norm initial, final = 1.32606 2.41998e-11 Force max component initial, final = 1.28331 2.02358e-11 Final line search alpha, max atom move = 1 2.02358e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86113 | 0.86113 | 0.86113 | 0.0 | 82.88 Neigh | 0.047999 | 0.047999 | 0.047999 | 0.0 | 4.62 Comm | 0.033616 | 0.033616 | 0.033616 | 0.0 | 3.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.09 Other | | 0.09523 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896485 -329.96398 -329.96398 -397.16826 -25.377058 -28.200767 -1137.927 -329.96398 0 896500 -329.97232 -329.97232 254.83214 271.98208 290.46916 202.04516 -329.97232 0 896600 -329.97324 -329.97324 0.0091531046 -17.625371 2.2590661 15.393764 -329.97324 0 896700 -329.97326 -329.97326 -0.49759299 -0.61446933 -0.66882407 -0.20948557 -329.97326 0 896800 -329.97326 -329.97326 -0.24813497 -0.73730355 -0.35715487 0.35005351 -329.97326 0 896900 -329.97326 -329.97326 0.0047709974 0.0033143227 0.0069620557 0.004036614 -329.97326 0 897000 -329.97326 -329.97326 -3.7700514e-07 3.0069336e-06 -8.5916278e-06 4.4536789e-06 -329.97326 0 897045 -329.97326 -329.97326 -6.6152122e-09 1.3301469e-09 4.5053419e-09 -2.5681125e-08 -329.97326 0 Loop time of 0.662027 on 1 procs for 560 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963979187 -329.973259831 -329.973259831 Force two-norm initial, final = 1.4611 5.49341e-11 Force max component initial, final = 1.4122 3.18762e-11 Final line search alpha, max atom move = 1 3.18762e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53167 | 0.53167 | 0.53167 | 0.0 | 80.31 Neigh | 0.059816 | 0.059816 | 0.059816 | 0.0 | 9.04 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 3.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.08 Other | | 0.0444 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 897045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897045 -330.062 -330.062 -427.77089 -59.439944 -23.661002 -1200.2117 -330.062 0 897100 -330.07242 -330.07242 -31.406858 -26.332711 -47.56267 -20.325192 -330.07242 0 897200 -330.07285 -330.07285 -0.658358 -1.0604547 -1.605139 0.69051973 -330.07285 0 897300 -330.07286 -330.07286 -0.57725368 0.012332293 0.29366616 -2.0377595 -330.07286 0 897400 -330.07286 -330.07286 -0.5996872 -1.0241499 -0.24774692 -0.52716482 -330.07286 0 897500 -330.07286 -330.07286 -0.027295541 -0.33482803 -0.0222276 0.27516901 -330.07286 0 897600 -330.07286 -330.07286 -0.054105535 0.022205198 -0.18094491 -0.0035768972 -330.07286 0 897700 -330.07286 -330.07286 0.088324248 0.081956931 0.12969583 0.053319983 -330.07286 0 897743 -330.07286 -330.07286 -0.029431334 -0.026056147 -0.061995387 -0.00024246653 -330.07286 0 Loop time of 0.599934 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 = -330.06199584 -330.072862227 -330.072862227 Force two-norm initial, final = 1.54457 0.000104427 Force max component initial, final = 1.48894 7.68795e-05 Final line search alpha, max atom move = 1 7.68795e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47358 | 0.47358 | 0.47358 | 0.0 | 78.94 Neigh | 0.05089 | 0.05089 | 0.05089 | 0.0 | 8.48 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 3.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.12 Other | | 0.05478 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897743 -330.16697 -330.16697 -430.81532 -78.288483 -1.9665005 -1212.191 -330.16697 0 897800 -330.1785 -330.1785 -34.451518 -13.984554 -55.098257 -34.271742 -330.1785 0 897900 -330.17874 -330.17874 -0.26425063 -0.04384384 -0.068101366 -0.68080669 -330.17874 0 898000 -330.17874 -330.17874 1.5940748 0.65715565 0.94563402 3.1794348 -330.17874 0 898100 -330.17874 -330.17874 0.1530194 0.22576959 0.1501091 0.083179506 -330.17874 0 898200 -330.17874 -330.17874 0.25414108 0.35211048 0.71780825 -0.3074955 -330.17874 0 898300 -330.17874 -330.17874 0.19871226 -0.23659942 0.18721036 0.64552583 -330.17874 0 898400 -330.17874 -330.17874 0.096825499 0.29927337 -0.072877696 0.064080817 -330.17874 0 898500 -330.17874 -330.17874 -0.0042958459 -0.014328055 0.0039898502 -0.0025493328 -330.17874 0 898600 -330.17874 -330.17874 0.0014106345 -0.012862354 0.0056008057 0.011493452 -330.17874 0 898700 -330.17874 -330.17874 -9.7776848e-07 0.00094680332 -0.0024704139 0.0015206773 -330.17874 0 898800 -330.17874 -330.17874 9.4732044e-05 9.4593798e-05 9.414979e-05 9.5452545e-05 -330.17874 0 898900 -330.17874 -330.17874 7.0649212e-09 1.2894111e-08 2.9744244e-10 8.00321e-09 -330.17874 0 898918 -330.17874 -330.17874 3.3745911e-09 -2.6681882e-09 -3.2285776e-08 4.5077738e-08 -330.17874 0 Loop time of 1.1274 on 1 procs for 1175 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 = -330.166969731 -330.178738613 -330.178738613 Force two-norm initial, final = 1.56358 7.30663e-11 Force max component initial, final = 1.50323 5.59135e-11 Final line search alpha, max atom move = 1 5.59135e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95293 | 0.95293 | 0.95293 | 0.0 | 84.52 Neigh | 0.034815 | 0.034815 | 0.034815 | 0.0 | 3.09 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 2.55 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.10 Other | | 0.1095 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 898918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898918 -330.27286 -330.27286 -411.05692 -96.226028 34.361848 -1171.3066 -330.27286 0 899000 -330.28456 -330.28456 -2.3362666 0.60435785 -6.618003 -0.99515476 -330.28456 0 899100 -330.28464 -330.28464 1.5064248 1.685545 0.67426553 2.1594639 -330.28464 0 899200 -330.28464 -330.28464 0.11648018 -0.43485013 -0.28936566 1.0736563 -330.28464 0 899300 -330.28464 -330.28464 0.4475226 0.37231782 0.40992426 0.56032572 -330.28464 0 899400 -330.28464 -330.28464 0.12657489 0.10569342 0.13910194 0.13492932 -330.28464 0 899500 -330.28464 -330.28464 0.0011942781 0.0012897636 -0.0010274114 0.0033204821 -330.28464 0 899600 -330.28464 -330.28464 4.8176663e-05 -9.3902459e-05 -0.00031744072 0.00055587317 -330.28464 0 899671 -330.28464 -330.28464 1.3786665e-07 6.3850393e-06 -4.668654e-06 -1.3027854e-06 -330.28464 0 Loop time of 0.727809 on 1 procs for 753 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 = -330.272864003 -330.284643587 -330.284643587 Force two-norm initial, final = 1.51562 9.98901e-09 Force max component initial, final = 1.45199 7.91073e-09 Final line search alpha, max atom move = 1 7.91073e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58697 | 0.58697 | 0.58697 | 0.0 | 80.65 Neigh | 0.041024 | 0.041024 | 0.041024 | 0.0 | 5.64 Comm | 0.019416 | 0.019416 | 0.019416 | 0.0 | 2.67 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.07956 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899671 -330.37199 -330.37199 -374.87377 -130.90171 74.717894 -1068.4375 -330.37199 0 899700 -330.38203 -330.38203 2.4930661 27.920625 -6.9950783 -13.446349 -330.38203 0 899800 -330.38265 -330.38265 1.110646 -0.97716977 8.1618545 -3.8527468 -330.38265 0 899900 -330.38267 -330.38267 -2.7527859 4.8887942 -10.069921 -3.0772311 -330.38267 0 900000 -330.38267 -330.38267 -0.15875461 -0.72452877 -0.2501118 0.49837675 -330.38267 0 900100 -330.38267 -330.38267 0.00044867192 0.0030859319 -0.0024684148 0.00072849868 -330.38267 0 900158 -330.38267 -330.38267 -7.6677531e-05 0.010606437 -0.0036808114 -0.007155658 -330.38267 0 Loop time of 0.417693 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.371985679 -330.382669459 -330.382669459 Force two-norm initial, final = 1.39233 1.69917e-05 Force max component initial, final = 1.32402 1.31374e-05 Final line search alpha, max atom move = 1 1.31374e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32636 | 0.32636 | 0.32636 | 0.0 | 78.13 Neigh | 0.039736 | 0.039736 | 0.039736 | 0.0 | 9.51 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.03703 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 900158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900158 -330.45609 -330.45609 -312.81179 -173.29711 115.14523 -880.28349 -330.45609 0 900200 -330.46398 -330.46398 31.501757 91.336726 -21.572842 24.741388 -330.46398 0 900300 -330.46426 -330.46426 -9.584142 -5.4599883 -6.2413889 -17.051049 -330.46426 0 900400 -330.46427 -330.46427 0.68031991 0.43637108 1.5754227 0.02916596 -330.46427 0 900500 -330.46427 -330.46427 0.3306283 0.38846667 0.7629519 -0.15953366 -330.46427 0 900600 -330.46428 -330.46428 -0.038273707 -0.085544594 -0.2138759 0.18459937 -330.46428 0 900700 -330.46428 -330.46428 -0.03221644 -0.077741284 -0.067929291 0.049021253 -330.46428 0 900800 -330.46428 -330.46428 -0.0033713945 -0.051624189 0.023695906 0.017814099 -330.46428 0 900900 -330.46428 -330.46428 1.1256919e-05 -0.00024116349 0.00015562485 0.0001193094 -330.46428 0 901000 -330.46428 -330.46428 -6.2405312e-07 -4.5962076e-07 -3.4163265e-07 -1.070906e-06 -330.46428 0 901076 -330.46428 -330.46428 -6.562461e-11 8.767825e-10 3.7451227e-09 -4.818779e-09 -330.46428 0 Loop time of 0.741111 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456088889 -330.464275721 -330.464275721 Force two-norm initial, final = 1.1675 2.00088e-11 Force max component initial, final = 1.09053 5.97151e-12 Final line search alpha, max atom move = 1 5.97151e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61518 | 0.61518 | 0.61518 | 0.0 | 83.01 Neigh | 0.031444 | 0.031444 | 0.031444 | 0.0 | 4.24 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.14 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.13 Other | | 0.07004 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 901076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901076 -330.51759 -330.51759 -208.43873 -194.70712 155.18854 -585.79761 -330.51759 0 901100 -330.52157 -330.52157 -19.231439 -34.34348 11.306139 -34.656977 -330.52157 0 901200 -330.52189 -330.52189 -2.8639524 0.14210496 -5.208545 -3.5254171 -330.52189 0 901300 -330.52191 -330.52191 -0.015086689 0.50852397 -0.53000759 -0.023776451 -330.52191 0 901400 -330.52191 -330.52191 0.013445406 0.0081236554 0.14601645 -0.11380388 -330.52191 0 901446 -330.52191 -330.52191 -0.010210177 -0.0093554173 -0.0091383164 -0.012136799 -330.52191 0 Loop time of 0.326764 on 1 procs for 370 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 = -330.517590185 -330.521909582 -330.521909582 Force two-norm initial, final = 0.819971 2.58568e-05 Force max component initial, final = 0.725519 1.50352e-05 Final line search alpha, max atom move = 1 1.50352e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25694 | 0.25694 | 0.25694 | 0.0 | 78.63 Neigh | 0.028555 | 0.028555 | 0.028555 | 0.0 | 8.74 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 3.35 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.12 Other | | 0.02987 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 73 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 : 901446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901446 -330.55195 -330.55195 -84.119678 -190.32981 190.98934 -253.01856 -330.55195 0 901500 -330.55288 -330.55288 -9.2598571 -11.436484 -17.086085 0.74299796 -330.55288 0 901600 -330.55293 -330.55293 -0.42673424 -0.32916266 -0.70102729 -0.25001277 -330.55293 0 901700 -330.55294 -330.55294 -0.60073209 1.3810325 -1.7343502 -1.4488786 -330.55294 0 901800 -330.55294 -330.55294 -0.4277104 -0.44316608 -0.55277027 -0.28719485 -330.55294 0 901900 -330.55294 -330.55294 -0.010587043 -0.066247557 0.014644095 0.019842334 -330.55294 0 902000 -330.55294 -330.55294 -0.0030450479 -0.0037516786 -0.0032973145 -0.0020861506 -330.55294 0 902100 -330.55294 -330.55294 -5.3502802e-05 -0.0002373828 0.00013315987 -5.6285473e-05 -330.55294 0 902192 -330.55294 -330.55294 -4.0346069e-08 -1.0387933e-06 9.7296481e-07 -5.520975e-08 -330.55294 0 Loop time of 0.630969 on 1 procs for 746 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 = -330.551948858 -330.552935426 -330.552935426 Force two-norm initial, final = 0.469577 1.09878e-08 Force max component initial, final = 0.313306 2.49403e-09 Final line search alpha, max atom move = 1 2.49403e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50529 | 0.50529 | 0.50529 | 0.0 | 80.08 Neigh | 0.046381 | 0.046381 | 0.046381 | 0.0 | 7.35 Comm | 0.020479 | 0.020479 | 0.020479 | 0.0 | 3.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.05798 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 902192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902192 -330.56019 -330.56019 -13.380411 -207.92974 213.7978 -46.009296 -330.56019 0 902200 -330.5603 -330.5603 -1.8879051 -0.81214874 -1.5123555 -3.3392111 -330.5603 0 902300 -330.56031 -330.56031 1.5846278 4.5392985 0.52379706 -0.30921222 -330.56031 0 902400 -330.56031 -330.56031 -1.0745455 -1.1452286 -0.93155635 -1.1468514 -330.56031 0 902500 -330.56031 -330.56031 0.1908997 0.8057135 0.013560107 -0.24657452 -330.56031 0 902600 -330.56031 -330.56031 0.035242181 0.037789454 0.034010473 0.033926615 -330.56031 0 902700 -330.56031 -330.56031 -4.9415141e-05 -0.00051643072 0.00072702673 -0.00035884144 -330.56031 0 902732 -330.56031 -330.56031 -1.7924823e-06 1.7431972e-05 1.4596642e-05 -3.7406061e-05 -330.56031 0 Loop time of 0.437286 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.560186254 -330.560310338 -330.560310338 Force two-norm initial, final = 0.374419 1.45399e-07 Force max component initial, final = 0.264718 4.63162e-08 Final line search alpha, max atom move = 1 4.63162e-08 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36106 | 0.36106 | 0.36106 | 0.0 | 82.57 Neigh | 0.019577 | 0.019577 | 0.019577 | 0.0 | 4.48 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 3.22 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.13 Other | | 0.0419 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 902732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902732 -330.54801 -330.54801 23.763358 -230.85995 222.61193 79.538094 -330.54801 0 902800 -330.54819 -330.54819 0.58296829 2.4514525 0.60518795 -1.3077356 -330.54819 0 902900 -330.54819 -330.54819 -0.56395995 -0.79244561 -0.20028867 -0.69914558 -330.54819 0 903000 -330.54819 -330.54819 -0.16679635 -0.29472357 0.022717732 -0.22838321 -330.54819 0 903100 -330.54819 -330.54819 0.00088843841 -0.0015617018 0.0019125758 0.0023144412 -330.54819 0 903200 -330.54819 -330.54819 -0.0044427073 -0.0041698312 -0.0077967164 -0.0013615745 -330.54819 0 903300 -330.54819 -330.54819 2.878871e-05 -2.0698575e-05 7.006154e-05 3.7003164e-05 -330.54819 0 903400 -330.54819 -330.54819 5.8656007e-07 -7.1277807e-07 1.9250145e-06 5.4744378e-07 -330.54819 0 903500 -330.54819 -330.54819 1.2345084e-08 2.614549e-08 1.5524778e-08 -4.6350173e-09 -330.54819 0 903517 -330.54819 -330.54819 5.0721394e-08 4.7286363e-08 3.2384905e-08 7.2492914e-08 -330.54819 0 Loop time of 0.618168 on 1 procs for 785 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 = -330.548008435 -330.548188974 -330.548188974 Force two-norm initial, final = 0.410598 1.14709e-10 Force max component initial, final = 0.28584 8.97534e-11 Final line search alpha, max atom move = 1 8.97534e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53356 | 0.53356 | 0.53356 | 0.0 | 86.31 Neigh | 0.0042291 | 0.0042291 | 0.0042291 | 0.0 | 0.68 Comm | 0.018329 | 0.018329 | 0.018329 | 0.0 | 2.97 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.06109 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 903517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903517 -330.5215 -330.5215 47.965938 -236.87499 216.06393 164.70887 -330.5215 0 903600 -330.52195 -330.52195 -0.24445554 1.6591324 0.32375351 -2.7162525 -330.52195 0 903700 -330.52195 -330.52195 1.4035746 0.21873739 1.4029076 2.5890787 -330.52195 0 903800 -330.52195 -330.52195 0.59408078 0.54450809 0.29216827 0.94556599 -330.52195 0 903900 -330.52195 -330.52195 -0.17493994 -0.9867075 0.87140358 -0.4095159 -330.52195 0 904000 -330.52195 -330.52195 -0.12923713 -0.026236185 -0.16686322 -0.19461199 -330.52195 0 904100 -330.52195 -330.52195 -0.0018731316 -0.0061129393 0.0012966156 -0.00080307118 -330.52195 0 904200 -330.52195 -330.52195 -0.00020396314 0.00040632544 -0.00028492336 -0.0007332915 -330.52195 0 904300 -330.52195 -330.52195 -2.533501e-06 -5.491646e-07 -3.1989095e-06 -3.8524288e-06 -330.52195 0 904383 -330.52195 -330.52195 -6.0608684e-08 -7.7017729e-08 -8.7018179e-08 -1.7790144e-08 -330.52195 0 Loop time of 0.660774 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521501858 -330.521949557 -330.521949557 Force two-norm initial, final = 0.451442 1.46863e-10 Force max component initial, final = 0.293294 1.07722e-10 Final line search alpha, max atom move = 1 1.07722e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56838 | 0.56838 | 0.56838 | 0.0 | 86.02 Neigh | 0.0073171 | 0.0073171 | 0.0073171 | 0.0 | 1.11 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.98 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.12 Other | | 0.06447 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 904383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904383 -330.48673 -330.48673 68.257384 -223.99667 202.48205 226.28677 -330.48673 0 904400 -330.48738 -330.48738 5.9259397 50.328084 13.474365 -46.02463 -330.48738 0 904500 -330.48743 -330.48743 -0.10445452 -0.17298854 -0.013633682 -0.12674134 -330.48743 0 904600 -330.48743 -330.48743 -0.24142946 -0.24346691 -0.26878146 -0.21204001 -330.48743 0 904700 -330.48743 -330.48743 0.00085977019 -0.0022404656 -0.0010188003 0.0058385765 -330.48743 0 904796 -330.48743 -330.48743 3.5594352e-08 3.1837506e-07 -7.9812226e-07 5.8653025e-07 -330.48743 0 Loop time of 0.353592 on 1 procs for 413 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 = -330.486734167 -330.487427265 -330.487427265 Force two-norm initial, final = 0.476238 3.02114e-09 Force max component initial, final = 0.280196 9.88122e-10 Final line search alpha, max atom move = 1 9.88122e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28956 | 0.28956 | 0.28956 | 0.0 | 81.89 Neigh | 0.018014 | 0.018014 | 0.018014 | 0.0 | 5.09 Comm | 0.0113 | 0.0113 | 0.0113 | 0.0 | 3.20 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.12 Other | | 0.0342 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 904796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904796 -330.44918 -330.44918 81.238711 -190.56184 180.26652 254.01146 -330.44918 0 904800 -330.44933 -330.44933 -120.49619 -194.70304 -192.53059 25.745079 -330.44933 0 904900 -330.44999 -330.44999 0.5786401 2.8872414 -2.7662983 1.6149773 -330.44999 0 905000 -330.44999 -330.44999 0.23417094 0.29478551 0.34947503 0.058252277 -330.44999 0 905100 -330.44999 -330.44999 0.081580021 -0.052287182 0.029791794 0.26723545 -330.44999 0 905200 -330.44999 -330.44999 0.0003819899 -0.0013990035 0.01551239 -0.012967417 -330.44999 0 905300 -330.44999 -330.44999 -0.0033764983 -0.0052794116 0.00067036548 -0.0055204487 -330.44999 0 905400 -330.44999 -330.44999 -1.201868e-05 6.1368313e-06 -9.4874681e-05 5.2681808e-05 -330.44999 0 905470 -330.44999 -330.44999 1.7210431e-06 9.4267007e-07 2.2316438e-06 1.9888155e-06 -330.44999 0 Loop time of 0.677814 on 1 procs for 674 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 = -330.449180716 -330.449990706 -330.449990706 Force two-norm initial, final = 0.463675 4.17569e-09 Force max component initial, final = 0.314545 2.76324e-09 Final line search alpha, max atom move = 1 2.76324e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58524 | 0.58524 | 0.58524 | 0.0 | 86.34 Neigh | 0.018639 | 0.018639 | 0.018639 | 0.0 | 2.75 Comm | 0.017706 | 0.017706 | 0.017706 | 0.0 | 2.61 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.12 Other | | 0.05531 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 905470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905470 -330.4137 -330.4137 83.740436 -130.52912 146.29708 235.45334 -330.4137 0 905500 -330.41434 -330.41434 -4.7964474 -11.463285 13.817649 -16.743706 -330.41434 0 905600 -330.41438 -330.41438 -3.4823001 -2.3877582 -4.9816616 -3.0774806 -330.41438 0 905700 -330.41438 -330.41438 0.41102412 2.0785488 -0.19719409 -0.64828238 -330.41438 0 905800 -330.41438 -330.41438 -0.094467721 0.0017061286 -0.13159673 -0.15351256 -330.41438 0 905900 -330.41438 -330.41438 0.0035888532 0.0049305282 0.00079808227 0.0050379493 -330.41438 0 906000 -330.41438 -330.41438 0.0001143366 0.00028164851 4.64402e-05 1.4921102e-05 -330.41438 0 906100 -330.41438 -330.41438 1.0957284e-07 1.7042197e-05 -1.0568282e-05 -6.1451968e-06 -330.41438 0 906200 -330.41438 -330.41438 -1.8348114e-08 4.7364825e-08 -2.4694923e-08 -7.7714245e-08 -330.41438 0 906270 -330.41438 -330.41438 -3.1800053e-09 2.0796252e-08 -2.2237855e-08 -8.0984123e-09 -330.41438 0 Loop time of 0.72848 on 1 procs for 800 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 = -330.413695602 -330.414383455 -330.414383455 Force two-norm initial, final = 0.391426 5.19221e-11 Force max component initial, final = 0.291584 2.75387e-11 Final line search alpha, max atom move = 1 2.75387e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6313 | 0.6313 | 0.6313 | 0.0 | 86.66 Neigh | 0.011689 | 0.011689 | 0.011689 | 0.0 | 1.60 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.73 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.12 Other | | 0.06464 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 906270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906270 -330.38433 -330.38433 80.346949 -48.054022 105.54907 183.5458 -330.38433 0 906300 -330.38474 -330.38474 -1.8322224 -2.795729 -2.7890619 0.088123634 -330.38474 0 906400 -330.38476 -330.38476 -0.05655248 -0.22619635 0.64788745 -0.59134854 -330.38476 0 906500 -330.38476 -330.38476 0.47717342 -0.57861631 1.0120032 0.99813338 -330.38476 0 906600 -330.38476 -330.38476 0.020466688 -0.22671601 -0.18930147 0.47741754 -330.38476 0 906700 -330.38476 -330.38476 -0.0046985275 -0.0068378188 -0.0048776387 -0.0023801249 -330.38476 0 906800 -330.38476 -330.38476 1.1238344e-05 1.3285955e-05 0.00062051726 -0.00060008819 -330.38476 0 906842 -330.38476 -330.38476 0.00018627694 0.00036527679 2.4505085e-05 0.00016904896 -330.38476 0 Loop time of 0.573437 on 1 procs for 572 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384328296 -330.384756164 -330.384756164 Force two-norm initial, final = 0.279856 5.02445e-07 Force max component initial, final = 0.227319 4.5246e-07 Final line search alpha, max atom move = 1 4.5246e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49153 | 0.49153 | 0.49153 | 0.0 | 85.72 Neigh | 0.015125 | 0.015125 | 0.015125 | 0.0 | 2.64 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.56 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.10 Other | | 0.05138 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 906842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906842 -330.3642 -330.3642 61.05805 13.688659 60.903883 108.58161 -330.3642 0 906900 -330.36437 -330.36437 -8.2256551 -10.206222 -10.958667 -3.5120761 -330.36437 0 907000 -330.36437 -330.36437 1.7287478 2.0317128 2.8368571 0.31767336 -330.36437 0 907100 -330.36437 -330.36437 0.2422421 -0.0083302162 -0.18610037 0.92115687 -330.36437 0 907200 -330.36437 -330.36437 -0.75213105 -1.388436 -0.8015806 -0.066376577 -330.36437 0 907279 -330.36437 -330.36437 -0.018657679 -0.043383901 0.012362271 -0.024951406 -330.36437 0 Loop time of 0.533328 on 1 procs for 437 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364195222 -330.36437456 -330.36437456 Force two-norm initial, final = 0.163271 9.94534e-05 Force max component initial, final = 0.134487 5.37377e-05 Final line search alpha, max atom move = 1 5.37377e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42752 | 0.42752 | 0.42752 | 0.0 | 80.16 Neigh | 0.018327 | 0.018327 | 0.018327 | 0.0 | 3.44 Comm | 0.010525 | 0.010525 | 0.010525 | 0.0 | 1.97 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.09 Other | | 0.0764 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 907279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907279 -330.35502 -330.35502 12.342279 11.976822 11.745688 13.304327 -330.35502 0 907300 -330.35504 -330.35504 0.48683052 2.1626587 -0.46873869 -0.23342851 -330.35504 0 907400 -330.35504 -330.35504 1.0608894 1.1614714 0.0044227869 2.016774 -330.35504 0 907500 -330.35504 -330.35504 0.60666382 1.1951821 -0.56322472 1.1880341 -330.35504 0 907600 -330.35504 -330.35504 0.45939548 0.72786718 -0.25683124 0.9071505 -330.35504 0 907700 -330.35504 -330.35504 -0.0064803354 0.059884586 0.042712076 -0.12203767 -330.35504 0 907800 -330.35504 -330.35504 -0.00047286662 -0.0021399458 0.00095119372 -0.00022984777 -330.35504 0 907900 -330.35504 -330.35504 2.7229108e-05 2.4057519e-05 2.9324053e-05 2.8305752e-05 -330.35504 0 908000 -330.35504 -330.35504 -9.2028061e-08 -2.1166482e-07 -1.5904364e-07 9.4624282e-08 -330.35504 0 908100 -330.35504 -330.35504 -7.7565111e-10 -6.5330855e-10 -1.3319516e-09 -3.416932e-10 -330.35504 0 908110 -330.35504 -330.35504 2.0565874e-11 -3.5549496e-09 -5.8540798e-09 9.470727e-09 -330.35504 0 Loop time of 1.02059 on 1 procs for 831 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355019144 -330.355042175 -330.355042175 Force two-norm initial, final = 0.0325769 1.49337e-11 Force max component initial, final = 0.0164795 1.17311e-11 Final line search alpha, max atom move = 1 1.17311e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88837 | 0.88837 | 0.88837 | 0.0 | 87.04 Neigh | 0.0032647 | 0.0032647 | 0.0032647 | 0.0 | 0.32 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 1.85 Output | 0.0082302 | 0.0082302 | 0.0082302 | 0.0 | 0.81 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.08 Other | | 0.101 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 10 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 : 908110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908110 -330.3572 -330.3572 -51.666455 -26.67241 -38.948368 -89.378586 -330.3572 0 908200 -330.35727 -330.35727 0.69002418 -0.51590948 1.466657 1.119325 -330.35727 0 908300 -330.35727 -330.35727 0.29295867 0.73420858 -0.84217473 0.98684215 -330.35727 0 908400 -330.35727 -330.35727 0.009331949 0.12280256 -0.018534973 -0.076271738 -330.35727 0 908500 -330.35727 -330.35727 -0.0020305632 -0.0048407627 0.00068191759 -0.0019328445 -330.35727 0 908600 -330.35727 -330.35727 -1.0669781e-07 8.0302402e-08 -4.2722662e-07 2.6830789e-08 -330.35727 0 908665 -330.35727 -330.35727 5.7116739e-08 7.6633905e-08 1.2056898e-08 8.2659413e-08 -330.35727 0 Loop time of 0.467103 on 1 procs for 555 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 = -330.35720417 -330.357266291 -330.357266291 Force two-norm initial, final = 0.127554 1.42188e-10 Force max component initial, final = 0.110711 1.02388e-10 Final line search alpha, max atom move = 1 1.02388e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39686 | 0.39686 | 0.39686 | 0.0 | 84.96 Neigh | 0.01477 | 0.01477 | 0.01477 | 0.0 | 3.16 Comm | 0.013701 | 0.013701 | 0.013701 | 0.0 | 2.93 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04111 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 908665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908665 -330.37043 -330.37043 -102.61008 -32.752079 -87.883616 -187.19453 -330.37043 0 908700 -330.3707 -330.3707 -13.520748 9.657394 -33.409013 -16.810625 -330.3707 0 908800 -330.37072 -330.37072 -0.54890921 -1.5372856 0.50369799 -0.61314007 -330.37072 0 908900 -330.37072 -330.37072 -0.45552795 -2.2262511 -0.26038725 1.1200545 -330.37072 0 909000 -330.37072 -330.37072 0.062522348 0.086457736 0.057902856 0.043206452 -330.37072 0 909100 -330.37072 -330.37072 -0.00014017129 -0.0016700366 0.00046239377 0.00078712896 -330.37072 0 909200 -330.37072 -330.37072 8.0217521e-05 0.00013179259 0.00025826188 -0.0001494019 -330.37072 0 909300 -330.37072 -330.37072 -5.3908192e-06 -5.9597906e-06 -5.00502e-06 -5.207647e-06 -330.37072 0 909344 -330.37072 -330.37072 8.4601432e-08 8.3792407e-08 1.0520961e-07 6.4802281e-08 -330.37072 0 Loop time of 0.500448 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370428563 -330.370723691 -330.370723691 Force two-norm initial, final = 0.265642 3.54331e-10 Force max component initial, final = 0.231861 1.303e-10 Final line search alpha, max atom move = 1 1.303e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42719 | 0.42719 | 0.42719 | 0.0 | 85.36 Neigh | 0.0092931 | 0.0092931 | 0.0092931 | 0.0 | 1.86 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 3.07 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.13 Other | | 0.0478 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 909344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909344 -330.39327 -330.39327 -125.7788 21.537548 -131.36316 -267.51077 -330.39327 0 909400 -330.39386 -330.39386 -0.50929835 13.08601 -3.4865977 -11.127308 -330.39386 0 909500 -330.39389 -330.39389 -0.97101388 0.061210816 -2.7045803 -0.26967213 -330.39389 0 909600 -330.39389 -330.39389 -0.2745098 -1.1342336 -0.5374304 0.8481346 -330.39389 0 909700 -330.39389 -330.39389 0.40986364 0.39205624 0.41739875 0.42013594 -330.39389 0 909800 -330.39389 -330.39389 -0.01885014 -0.052161675 0.12673935 -0.1311281 -330.39389 0 909900 -330.39389 -330.39389 -4.4807766e-05 0.0003131294 0.00017972089 -0.00062727359 -330.39389 0 910000 -330.39389 -330.39389 3.0914759e-05 4.2081734e-05 5.6469506e-05 -5.8069635e-06 -330.39389 0 910010 -330.39389 -330.39389 2.1096167e-05 0.00019263997 -5.5864706e-05 -7.3486767e-05 -330.39389 0 Loop time of 0.575355 on 1 procs for 666 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 = -330.393273318 -330.393894452 -330.393894452 Force two-norm initial, final = 0.379526 2.68337e-07 Force max component initial, final = 0.331308 2.38535e-07 Final line search alpha, max atom move = 1 2.38535e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48931 | 0.48931 | 0.48931 | 0.0 | 85.04 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 3.44 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 3.29 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.10 Other | | 0.04657 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 910010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910010 -330.42301 -330.42301 -132.98621 96.041795 -168.98314 -326.01728 -330.42301 0 910100 -330.42397 -330.42397 5.469464 3.1242594 7.7019434 5.5821894 -330.42397 0 910200 -330.42399 -330.42399 -0.37329722 -0.17053207 -0.11952768 -0.82983191 -330.42399 0 910300 -330.42399 -330.42399 -0.013986489 0.0058612256 0.24735441 -0.2951751 -330.42399 0 910400 -330.42399 -330.42399 -0.026267948 -0.038542683 -0.030030508 -0.010230654 -330.42399 0 910500 -330.42399 -330.42399 -3.6326922e-05 -6.9100188e-05 -7.1657747e-05 3.1777169e-05 -330.42399 0 910600 -330.42399 -330.42399 -2.8793036e-07 1.9397872e-06 -4.8719724e-06 2.0683941e-06 -330.42399 0 910700 -330.42399 -330.42399 -4.7854367e-09 -8.4211663e-08 9.6948524e-11 6.9758404e-08 -330.42399 0 910766 -330.42399 -330.42399 -1.3146403e-08 -7.9038546e-09 -1.3694495e-08 -1.7840858e-08 -330.42399 0 Loop time of 0.724405 on 1 procs for 756 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423011983 -330.423986859 -330.423986859 Force two-norm initial, final = 0.480863 3.08254e-11 Force max component initial, final = 0.403719 2.20953e-11 Final line search alpha, max atom move = 1 2.20953e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61017 | 0.61017 | 0.61017 | 0.0 | 84.23 Neigh | 0.02493 | 0.02493 | 0.02493 | 0.0 | 3.44 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 2.53 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.07011 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 910766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910766 -330.4562 -330.4562 -138.70309 150.03849 -203.31089 -362.83686 -330.4562 0 910800 -330.45732 -330.45732 22.917531 33.745507 11.306684 23.700402 -330.45732 0 910900 -330.45745 -330.45745 -5.5126966 -10.874417 -4.144448 -1.5192244 -330.45745 0 911000 -330.45745 -330.45745 0.12250273 0.24615469 0.0427742 0.078579285 -330.45745 0 911100 -330.45745 -330.45745 0.2612762 -0.19548661 0.61546262 0.36385257 -330.45745 0 911200 -330.45745 -330.45745 0.13177824 0.1274172 0.2253742 0.042543334 -330.45745 0 911300 -330.45745 -330.45745 0.00070160116 0.0020044501 0.0017054065 -0.0016050532 -330.45745 0 911305 -330.45745 -330.45745 -0.0033953109 0.0034466459 -0.002802186 -0.010830392 -330.45745 0 Loop time of 0.41838 on 1 procs for 539 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 = -330.456199025 -330.457452215 -330.457452215 Force two-norm initial, final = 0.558465 1.60254e-05 Force max component initial, final = 0.449256 1.34119e-05 Final line search alpha, max atom move = 1 1.34119e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34272 | 0.34272 | 0.34272 | 0.0 | 81.92 Neigh | 0.022549 | 0.022549 | 0.022549 | 0.0 | 5.39 Comm | 0.013332 | 0.013332 | 0.013332 | 0.0 | 3.19 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.13 Other | | 0.03914 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 911305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911305 -330.48873 -330.48873 -131.12281 185.21052 -228.63615 -349.94281 -330.48873 0 911400 -330.48991 -330.48991 -0.61986771 -4.9162608 0.52293989 2.5337178 -330.48991 0 911500 -330.48992 -330.48992 -1.4917275 3.9397241 -2.8815371 -5.5333696 -330.48992 0 911600 -330.48992 -330.48992 0.011228879 0.012028728 0.42813703 -0.40647912 -330.48992 0 911700 -330.48992 -330.48992 0.001760737 0.0045072511 0.0031446341 -0.0023696742 -330.48992 0 911800 -330.48992 -330.48992 1.0014595e-07 -6.3301233e-07 -1.2736119e-06 2.207062e-06 -330.48992 0 911900 -330.48992 -330.48992 -6.0659272e-09 -2.167865e-08 -2.4511431e-08 2.79923e-08 -330.48992 0 911957 -330.48992 -330.48992 4.0035419e-08 4.5186883e-08 4.0657931e-08 3.4261445e-08 -330.48992 0 Loop time of 0.581213 on 1 procs for 652 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 = -330.488732427 -330.489924812 -330.489924812 Force two-norm initial, final = 0.575429 9.16467e-11 Force max component initial, final = 0.43323 5.59155e-11 Final line search alpha, max atom move = 1 5.59155e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4617 | 0.4617 | 0.4617 | 0.0 | 79.44 Neigh | 0.032319 | 0.032319 | 0.032319 | 0.0 | 5.56 Comm | 0.016209 | 0.016209 | 0.016209 | 0.0 | 2.79 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.10 Other | | 0.07027 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 87 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 : 911957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911957 -330.51499 -330.51499 -100.53521 213.59535 -243.84545 -271.35553 -330.51499 0 912000 -330.5157 -330.5157 -18.292613 -14.099838 -16.989799 -23.788201 -330.5157 0 912100 -330.51576 -330.51576 2.0296372 -1.6722083 1.5904975 6.1706223 -330.51576 0 912200 -330.51576 -330.51576 0.23938886 -0.70144761 0.71225419 0.70736 -330.51576 0 912300 -330.51576 -330.51576 0.29278923 0.60590055 0.088487482 0.18397965 -330.51576 0 912400 -330.51576 -330.51576 0.20468134 0.27082638 0.14323791 0.19997973 -330.51576 0 912500 -330.51576 -330.51576 0.023908152 -0.036627722 0.11526467 -0.0069124869 -330.51576 0 912600 -330.51576 -330.51576 0.013506228 0.013063534 0.034724374 -0.0072692236 -330.51576 0 912700 -330.51576 -330.51576 -0.0028709179 -0.0029116944 -0.002862209 -0.0028388501 -330.51576 0 912800 -330.51576 -330.51576 9.1263918e-06 1.0494921e-05 8.3756366e-06 8.508618e-06 -330.51576 0 912900 -330.51576 -330.51576 -3.5824408e-08 -1.2463582e-07 -3.7845864e-07 3.9562125e-07 -330.51576 0 913000 -330.51576 -330.51576 -8.1343086e-09 -4.8938591e-09 -1.4225443e-08 -5.2836239e-09 -330.51576 0 913009 -330.51576 -330.51576 3.2909737e-09 5.9641228e-09 1.8322917e-09 2.0765065e-09 -330.51576 0 Loop time of 0.803879 on 1 procs for 1052 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 = -330.514988176 -330.515759866 -330.515759866 Force two-norm initial, final = 0.529295 8.76013e-12 Force max component initial, final = 0.335893 7.37912e-12 Final line search alpha, max atom move = 1 7.37912e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67073 | 0.67073 | 0.67073 | 0.0 | 83.44 Neigh | 0.022485 | 0.022485 | 0.022485 | 0.0 | 2.80 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 2.87 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.11 Other | | 0.08647 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 913009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913009 -330.52791 -330.52791 -48.143206 235.51275 -249.66169 -130.28068 -330.52791 0 913100 -330.52819 -330.52819 -4.5300343 -8.3946648 0.33122661 -5.5266648 -330.52819 0 913200 -330.52819 -330.52819 -0.55709166 -0.36398549 -0.49932423 -0.80796528 -330.52819 0 913300 -330.52819 -330.52819 -0.76438829 -0.48029187 -1.1045186 -0.70835438 -330.52819 0 913400 -330.52819 -330.52819 0.04723627 -0.13416979 -0.015718543 0.29159714 -330.52819 0 913500 -330.52819 -330.52819 0.094274017 -0.16553477 0.1042939 0.34406293 -330.52819 0 913600 -330.52819 -330.52819 -0.013579802 -0.01819788 -0.013984815 -0.0085567125 -330.52819 0 913700 -330.52819 -330.52819 -0.017573684 0.00056762824 -0.024264469 -0.02902421 -330.52819 0 913800 -330.52819 -330.52819 -3.4564585e-06 -3.4217686e-06 -3.4623714e-06 -3.4852357e-06 -330.52819 0 913900 -330.52819 -330.52819 -6.4442293e-07 3.2628091e-07 -1.5680944e-07 -2.1027403e-06 -330.52819 0 914000 -330.52819 -330.52819 -6.284588e-07 -1.2025961e-06 -1.03001e-06 3.4722972e-07 -330.52819 0 914100 -330.52819 -330.52819 1.4419959e-07 8.2942276e-08 1.5223359e-07 1.9742291e-07 -330.52819 0 914130 -330.52819 -330.52819 2.8877974e-09 9.729208e-10 4.3862815e-11 7.6466087e-09 -330.52819 0 Loop time of 1.03912 on 1 procs for 1121 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527909461 -330.528193487 -330.528193487 Force two-norm initial, final = 0.456234 2.1313e-11 Force max component initial, final = 0.309007 9.46482e-12 Final line search alpha, max atom move = 1 9.46482e-12 Iterations, force evaluations = 1121 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90727 | 0.90727 | 0.90727 | 0.0 | 87.31 Neigh | 0.022204 | 0.022204 | 0.022204 | 0.0 | 2.14 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 2.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.07895 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 914130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914130 -330.52058 -330.52058 31.261566 248.4587 -238.64688 83.972872 -330.52058 0 914200 -330.52079 -330.52079 8.4046202 10.733138 2.8466839 11.634038 -330.52079 0 914300 -330.5208 -330.5208 3.3791031 2.2884774 5.6812606 2.1675714 -330.5208 0 914400 -330.5208 -330.5208 -0.29385141 -0.26046707 -0.45593684 -0.16515031 -330.5208 0 914500 -330.5208 -330.5208 -0.15733756 0.046862842 -0.55154958 0.032674055 -330.5208 0 914600 -330.5208 -330.5208 0.0017193549 0.0010996266 0.0037820905 0.00027634779 -330.5208 0 914700 -330.5208 -330.5208 0.0018075559 0.0020174218 0.0019398953 0.0014653505 -330.5208 0 914787 -330.5208 -330.5208 1.3371886e-05 2.4692551e-05 1.191273e-05 3.5103789e-06 -330.5208 0 Loop time of 0.517334 on 1 procs for 657 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 = -330.520578293 -330.520799701 -330.520799701 Force two-norm initial, final = 0.440286 3.57178e-08 Force max component initial, final = 0.307503 3.05518e-08 Final line search alpha, max atom move = 1 3.05518e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42947 | 0.42947 | 0.42947 | 0.0 | 83.02 Neigh | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.65 Comm | 0.016949 | 0.016949 | 0.016949 | 0.0 | 3.28 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.05646 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 914787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914787 -330.48635 -330.48635 205.44771 313.0503 -212.70692 515.99974 -330.48635 0 914800 -330.48837 -330.48837 -8.8439989 -12.646394 -1.1551955 -12.730408 -330.48837 0 914900 -330.48875 -330.48875 -22.887708 -16.076463 -19.619964 -32.966698 -330.48875 0 915000 -330.48876 -330.48876 1.5226298 -0.87888057 1.5603988 3.8863713 -330.48876 0 915100 -330.48876 -330.48876 0.85598336 0.53607758 2.2059209 -0.1740484 -330.48876 0 915200 -330.48876 -330.48876 -0.035480311 -0.17890118 -0.29776819 0.37022844 -330.48876 0 915300 -330.48876 -330.48876 0.14523367 0.017485666 0.57165131 -0.15343596 -330.48876 0 915400 -330.48876 -330.48876 0.41761106 0.15978105 0.35197434 0.74107778 -330.48876 0 915500 -330.48876 -330.48876 -0.0003184949 0.0035145272 0.013538435 -0.018008447 -330.48876 0 915600 -330.48876 -330.48876 0.075016914 0.09720497 0.049312557 0.078533216 -330.48876 0 915649 -330.48876 -330.48876 -0.0002975594 0.0016402997 -0.0021611303 -0.00037184766 -330.48876 0 Loop time of 0.795401 on 1 procs for 862 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 = -330.486354682 -330.488761751 -330.488761751 Force two-norm initial, final = 0.812677 4.02384e-06 Force max component initial, final = 0.638641 2.67624e-06 Final line search alpha, max atom move = 1 2.67624e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66289 | 0.66289 | 0.66289 | 0.0 | 83.34 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.49 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.10 Other | | 0.08344 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915649 -330.42217 -330.42217 412.65322 364.67125 -172.23039 1045.5188 -330.42217 0 915700 -330.42987 -330.42987 25.162468 16.025331 33.787991 25.674082 -330.42987 0 915800 -330.43016 -330.43016 -0.0085056355 -0.84308161 -0.22121292 1.0387776 -330.43016 0 915900 -330.43017 -330.43017 -0.31376413 -0.51045818 -0.14143844 -0.28939578 -330.43017 0 916000 -330.43017 -330.43017 -0.29867409 -0.29160642 -0.30191243 -0.30250341 -330.43017 0 916100 -330.43017 -330.43017 0.0011947038 0.0028486702 7.569202e-05 0.00065974913 -330.43017 0 916200 -330.43017 -330.43017 -2.227004e-06 0.00012991829 6.8601463e-05 -0.00020520076 -330.43017 0 916300 -330.43017 -330.43017 1.0967937e-05 1.2509252e-05 1.0681964e-05 9.712596e-06 -330.43017 0 916400 -330.43017 -330.43017 -2.1448849e-10 -2.8757584e-11 -1.7946234e-09 1.1799155e-09 -330.43017 0 916414 -330.43017 -330.43017 8.1125461e-09 1.4387894e-08 1.7307339e-08 -7.3575943e-09 -330.43017 0 Loop time of 0.696475 on 1 procs for 765 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422174138 -330.430170754 -330.430170754 Force two-norm initial, final = 1.43335 2.97144e-11 Force max component initial, final = 1.29422 2.14381e-11 Final line search alpha, max atom move = 1 2.14381e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57578 | 0.57578 | 0.57578 | 0.0 | 82.67 Neigh | 0.035002 | 0.035002 | 0.035002 | 0.0 | 5.03 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.10 Other | | 0.06672 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 916414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916414 -330.33759 -330.33759 507.24997 307.43993 -125.30671 1339.6167 -330.33759 0 916500 -330.3498 -330.3498 2.6960857 25.807471 -8.083418 -9.6357959 -330.3498 0 916600 -330.34986 -330.34986 -0.13276753 -0.073493501 -0.3405285 0.01571941 -330.34986 0 916700 -330.34987 -330.34987 -0.42472233 -0.52593712 -0.47064228 -0.2775876 -330.34987 0 916800 -330.34987 -330.34987 -0.035371937 -0.01984565 -0.0027013776 -0.083568783 -330.34987 0 916900 -330.34987 -330.34987 7.1742332e-05 0.0017769231 -0.00052279484 -0.0010389013 -330.34987 0 917000 -330.34987 -330.34987 -1.2971066e-05 -1.3144603e-05 -1.4238054e-05 -1.1530541e-05 -330.34987 0 917066 -330.34987 -330.34987 -6.3330363e-07 -7.3172889e-07 -3.4779445e-07 -8.2038756e-07 -330.34987 0 Loop time of 0.531791 on 1 procs for 652 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 = -330.337585915 -330.349865329 -330.349865329 Force two-norm initial, final = 1.77082 1.43266e-09 Force max component initial, final = 1.65876 1.01547e-09 Final line search alpha, max atom move = 1 1.01547e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42239 | 0.42239 | 0.42239 | 0.0 | 79.43 Neigh | 0.034905 | 0.034905 | 0.034905 | 0.0 | 6.56 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 3.03 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.11 Other | | 0.05769 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 917066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917066 -330.24128 -330.24128 536.39879 217.07533 -80.250385 1472.3714 -330.24128 0 917100 -330.25501 -330.25501 12.307944 5.5162109 -18.050564 49.458186 -330.25501 0 917200 -330.25559 -330.25559 8.9218844 8.6810221 10.299835 7.7847958 -330.25559 0 917300 -330.25559 -330.25559 -1.8505581 -2.4350083 -1.7966184 -1.3200477 -330.25559 0 917400 -330.25559 -330.25559 -0.45060421 -0.27543369 -0.62445406 -0.45192489 -330.25559 0 917500 -330.25559 -330.25559 0.028472268 -0.26719588 0.25524009 0.097372599 -330.25559 0 917600 -330.25559 -330.25559 0.17309607 0.051314289 0.30045311 0.16752082 -330.25559 0 917700 -330.25559 -330.25559 0.028405699 0.016343373 0.042688289 0.026185435 -330.25559 0 917800 -330.25559 -330.25559 -0.0026948223 -0.0019872811 -0.0014311451 -0.0046660406 -330.25559 0 917900 -330.25559 -330.25559 0.0023773116 0.0025045713 0.0018627963 0.0027645672 -330.25559 0 918000 -330.25559 -330.25559 1.2632184e-05 1.1140848e-05 1.5521167e-05 1.1234539e-05 -330.25559 0 918100 -330.25559 -330.25559 -8.4191275e-10 -4.4260162e-09 -1.4728576e-09 3.3731355e-09 -330.25559 0 918158 -330.25559 -330.25559 8.823081e-09 1.3992326e-08 7.6775436e-09 4.7993733e-09 -330.25559 0 Loop time of 0.83491 on 1 procs for 1092 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 = -330.241283591 -330.255593523 -330.255593523 Force two-norm initial, final = 1.9157 2.20513e-11 Force max component initial, final = 1.82378 1.73419e-11 Final line search alpha, max atom move = 1 1.73419e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69165 | 0.69165 | 0.69165 | 0.0 | 82.84 Neigh | 0.037649 | 0.037649 | 0.037649 | 0.0 | 4.51 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 3.02 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.12 Other | | 0.07926 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918158 -330.14036 -330.14036 541.98444 143.67775 -36.964684 1519.2402 -330.14036 0 918200 -330.15474 -330.15474 56.595059 24.400323 86.332506 59.052347 -330.15474 0 918300 -330.1551 -330.1551 0.55489709 -0.20017886 0.55453604 1.3103341 -330.1551 0 918400 -330.1551 -330.1551 0.5345996 0.11673479 0.53342202 0.953642 -330.1551 0 918500 -330.1551 -330.1551 0.30308817 0.15103151 0.43619664 0.32203636 -330.1551 0 918600 -330.1551 -330.1551 0.81725669 0.61794006 0.88564006 0.94818996 -330.1551 0 918700 -330.1551 -330.1551 -0.18789743 -0.29926616 0.023593429 -0.28801956 -330.1551 0 918800 -330.1551 -330.1551 -0.034067532 0.086577253 -0.024406457 -0.16437339 -330.1551 0 918900 -330.1551 -330.1551 -0.00041262714 -0.0050289829 0.012047196 -0.008256095 -330.1551 0 919000 -330.1551 -330.1551 -7.8690754e-06 -0.00028191092 0.00028652536 -2.8221669e-05 -330.1551 0 919100 -330.1551 -330.1551 -1.4602339e-05 -1.997014e-05 -1.4324141e-05 -9.5127375e-06 -330.1551 0 919200 -330.1551 -330.1551 5.8522689e-06 6.1528756e-06 3.3735977e-06 8.0303335e-06 -330.1551 0 919248 -330.1551 -330.1551 3.5764829e-07 4.5976239e-07 4.0056101e-07 2.1262147e-07 -330.1551 0 Loop time of 0.795883 on 1 procs for 1090 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 = -330.140358259 -330.155103481 -330.155103481 Force two-norm initial, final = 1.96299 9.69618e-10 Force max component initial, final = 1.88254 5.70066e-10 Final line search alpha, max atom move = 1 5.70066e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 82.32 Neigh | 0.02605 | 0.02605 | 0.02605 | 0.0 | 3.27 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 3.02 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.12 Other | | 0.08944 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 919248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919248 -330.04138 -330.04138 537.95199 101.43825 2.489546 1509.9282 -330.04138 0 919300 -330.05514 -330.05514 -17.910791 -24.42507 -1.1467344 -28.16057 -330.05514 0 919400 -330.05544 -330.05544 -0.34357573 -6.591244 5.2224375 0.33807939 -330.05544 0 919500 -330.05545 -330.05545 0.14146435 -0.39383031 0.70808606 0.11013729 -330.05545 0 919600 -330.05545 -330.05545 -0.24281539 -0.19978653 0.063697314 -0.59235696 -330.05545 0 919700 -330.05545 -330.05545 0.12725334 0.10734662 0.25906619 0.015347218 -330.05545 0 919800 -330.05545 -330.05545 0.009548901 0.0078283071 0.0077034988 0.013114897 -330.05545 0 919900 -330.05545 -330.05545 0.0045087139 0.0053812108 0.0028408047 0.0053041262 -330.05545 0 920000 -330.05545 -330.05545 -7.7048342e-07 0.0001120512 -9.9345874e-05 -1.5016779e-05 -330.05545 0 920100 -330.05545 -330.05545 6.7065179e-08 7.8511221e-08 1.3024069e-07 -7.5563763e-09 -330.05545 0 920150 -330.05545 -330.05545 -3.9774326e-10 -2.0108665e-08 2.4894585e-08 -5.9791496e-09 -330.05545 0 Loop time of 0.711534 on 1 procs for 902 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 = -330.041384531 -330.055448045 -330.055448045 Force two-norm initial, final = 1.94543 4.52184e-11 Force max component initial, final = 1.87173 3.08727e-11 Final line search alpha, max atom move = 1 3.08727e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58164 | 0.58164 | 0.58164 | 0.0 | 81.74 Neigh | 0.032398 | 0.032398 | 0.032398 | 0.0 | 4.55 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 2.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Other | | 0.07574 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920150 -329.94951 -329.94951 514.24438 69.696985 27.667911 1445.3682 -329.94951 0 920200 -329.9617 -329.9617 -5.0262415 -0.59231233 -1.2889275 -13.197485 -329.9617 0 920300 -329.96197 -329.96197 -4.5890157 -5.7557255 6.2321105 -14.243432 -329.96197 0 920400 -329.96197 -329.96197 -0.48838283 -1.3629459 0.81644741 -0.91864997 -329.96197 0 920500 -329.96197 -329.96197 0.36835042 0.16163148 0.20382393 0.73959584 -329.96197 0 920600 -329.96197 -329.96197 -0.056588009 -0.18333583 -0.10168571 0.11525751 -329.96197 0 920700 -329.96197 -329.96197 0.053977078 0.04179927 0.11655185 0.0035801107 -329.96197 0 920800 -329.96197 -329.96197 -0.00079501141 0.0018341858 0.016111192 -0.020330412 -329.96197 0 920900 -329.96197 -329.96197 0.0009459406 0.0036593275 -0.0017736424 0.00095213669 -329.96197 0 921000 -329.96197 -329.96197 2.6047782e-06 1.6839751e-06 3.6051963e-06 2.5251632e-06 -329.96197 0 921034 -329.96197 -329.96197 1.4033826e-05 2.679386e-05 2.9667454e-06 1.2340874e-05 -329.96197 0 Loop time of 0.987541 on 1 procs for 884 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.949511985 -329.96197329 -329.96197329 Force two-norm initial, final = 1.8595 4.55627e-08 Force max component initial, final = 1.79243 3.32474e-08 Final line search alpha, max atom move = 1 3.32474e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82525 | 0.82525 | 0.82525 | 0.0 | 83.57 Neigh | 0.039546 | 0.039546 | 0.039546 | 0.0 | 4.00 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 4.57 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.08 Other | | 0.07665 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921034 -329.86713 -329.86713 462.49835 25.884531 32.957927 1328.6526 -329.86713 0 921100 -329.87727 -329.87727 -63.003595 -40.42135 2.1961732 -150.78561 -329.87727 0 921200 -329.87737 -329.87737 0.66059289 5.8182 -4.9128296 1.0764083 -329.87737 0 921300 -329.87737 -329.87737 0.93553474 -0.23933142 -0.32516548 3.3711011 -329.87737 0 921400 -329.87738 -329.87738 0.56614818 0.57975311 -0.82320369 1.9418951 -329.87738 0 921500 -329.87738 -329.87738 -0.057337822 0.11460736 -0.18525437 -0.10136646 -329.87738 0 921533 -329.87738 -329.87738 0.01800783 0.017107432 0.023184425 0.013731633 -329.87738 0 Loop time of 0.400099 on 1 procs for 499 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 = -329.867131077 -329.877375621 -329.877375621 Force two-norm initial, final = 1.70715 8.96337e-05 Force max component initial, final = 1.64835 2.8773e-05 Final line search alpha, max atom move = 1 2.8773e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3055 | 0.3055 | 0.3055 | 0.0 | 76.36 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 10.63 Comm | 0.013856 | 0.013856 | 0.013856 | 0.0 | 3.46 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.12 Other | | 0.03763 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921533 -329.88076 -329.88076 -18.266062 -6.9855316 7.2010458 -55.013699 -329.88076 0 921600 -329.88077 -329.88077 -0.017914527 0.72718837 -0.37244213 -0.40848983 -329.88077 0 921700 -329.88077 -329.88077 0.00033709471 0.0069025552 -0.0081326681 0.002241397 -329.88077 0 921800 -329.88077 -329.88077 0.00019158678 0.00021582728 0.00016543025 0.0001935028 -329.88077 0 921900 -329.88077 -329.88077 -2.446716e-08 3.1099191e-08 -1.0023913e-06 8.9789064e-07 -329.88077 0 921930 -329.88077 -329.88077 -2.0123751e-08 8.4864117e-08 -5.9853152e-08 -8.5382218e-08 -329.88077 0 Loop time of 0.283329 on 1 procs for 397 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 = -329.880756835 -329.880774671 -329.880774671 Force two-norm initial, final = 0.0714484 1.68967e-10 Force max component initial, final = 0.0682762 1.05967e-10 Final line search alpha, max atom move = 1 1.05967e-10 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24184 | 0.24184 | 0.24184 | 0.0 | 85.36 Neigh | 0.0047431 | 0.0047431 | 0.0047431 | 0.0 | 1.67 Comm | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 3.00 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.14 Other | | 0.02778 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 921930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921930 -329.79778 -329.79778 397.56935 -19.436712 32.476992 1179.6678 -329.79778 0 922000 -329.80557 -329.80557 -45.94949 -24.843507 -99.438773 -13.566189 -329.80557 0 922100 -329.80571 -329.80571 -1.7160834 -1.1836796 2.1895047 -6.1540753 -329.80571 0 922200 -329.80571 -329.80571 2.2757663 1.2338169 2.6119145 2.9815674 -329.80571 0 922300 -329.80571 -329.80571 -0.0019323092 -0.006457547 0.0052198695 -0.00455925 -329.80571 0 922400 -329.80571 -329.80571 -0.0017371501 -0.0020170443 -0.0018631658 -0.0013312402 -329.80571 0 922500 -329.80571 -329.80571 -0.00022171876 3.8146027e-05 -0.00037265568 -0.00033064663 -329.80571 0 922600 -329.80571 -329.80571 -1.1243093e-07 -5.00285e-07 4.5765536e-07 -2.9466316e-07 -329.80571 0 922700 -329.80571 -329.80571 -6.3249554e-07 1.1197186e-07 -1.3402621e-06 -6.6919639e-07 -329.80571 0 922765 -329.80571 -329.80571 2.6585409e-09 7.8528128e-09 -1.3541003e-09 1.4769104e-09 -329.80571 0 Loop time of 0.702862 on 1 procs for 835 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797778991 -329.805712721 -329.805712721 Force two-norm initial, final = 1.51521 1.35391e-11 Force max component initial, final = 1.46403 9.75051e-12 Final line search alpha, max atom move = 1 9.75051e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57706 | 0.57706 | 0.57706 | 0.0 | 82.10 Neigh | 0.030627 | 0.030627 | 0.030627 | 0.0 | 4.36 Comm | 0.020281 | 0.020281 | 0.020281 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.11 Other | | 0.07395 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 922765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922765 -329.73438 -329.73438 333.24668 -49.055449 30.494465 1018.301 -329.73438 0 922800 -329.73997 -329.73997 11.263797 23.966963 -1.7865631 11.610991 -329.73997 0 922900 -329.74022 -329.74022 -2.5108225 -0.55691402 -3.050517 -3.9250363 -329.74022 0 923000 -329.74022 -329.74022 0.32253082 -1.0078751 2.2530067 -0.27753913 -329.74022 0 923100 -329.74022 -329.74022 -0.96924847 -0.5817838 -0.72784464 -1.598117 -329.74022 0 923200 -329.74022 -329.74022 0.40335114 0.46225885 0.50670808 0.24108649 -329.74022 0 923300 -329.74022 -329.74022 0.025203929 0.0098631586 0.015422533 0.050326096 -329.74022 0 923400 -329.74022 -329.74022 0.00056419719 0.00070942748 -0.00046854471 0.0014517088 -329.74022 0 923500 -329.74022 -329.74022 -2.5267074e-06 2.7099625e-05 4.5938893e-05 -8.061864e-05 -329.74022 0 923600 -329.74022 -329.74022 1.9067546e-08 4.8600699e-09 3.4554238e-08 1.7788332e-08 -329.74022 0 923657 -329.74022 -329.74022 3.6986591e-08 -1.1959561e-09 4.5643383e-08 6.6512345e-08 -329.74022 0 Loop time of 1.04838 on 1 procs for 892 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.734377519 -329.740219923 -329.740219923 Force two-norm initial, final = 1.30897 1.00783e-10 Force max component initial, final = 1.26417 8.25629e-11 Final line search alpha, max atom move = 1 8.25629e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92209 | 0.92209 | 0.92209 | 0.0 | 87.95 Neigh | 0.025716 | 0.025716 | 0.025716 | 0.0 | 2.45 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 1.99 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.07876 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 923657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923657 -329.6803 -329.6803 274.51448 -59.349412 31.533803 851.35904 -329.6803 0 923700 -329.6842 -329.6842 -53.606656 -10.954372 -47.480954 -102.38464 -329.6842 0 923800 -329.68436 -329.68436 0.38364901 1.1300288 -0.77707127 0.79798948 -329.68436 0 923900 -329.68436 -329.68436 0.48445034 0.45618852 0.63813573 0.35902677 -329.68436 0 924000 -329.68436 -329.68436 0.29236622 0.2003256 0.30834021 0.36843287 -329.68436 0 924100 -329.68436 -329.68436 -0.010461263 -0.023771616 -0.011888717 0.0042765444 -329.68436 0 924200 -329.68436 -329.68436 0.00011345677 -0.0015171722 0.0084706102 -0.0066130677 -329.68436 0 924300 -329.68436 -329.68436 -1.5954725e-06 2.5775743e-05 -4.0204981e-06 -2.6541663e-05 -329.68436 0 924400 -329.68436 -329.68436 6.6956684e-07 -1.3930183e-05 1.506995e-05 8.6893355e-07 -329.68436 0 924495 -329.68436 -329.68436 5.2970257e-09 4.6645915e-09 5.0159136e-09 6.2105718e-09 -329.68436 0 Loop time of 0.910856 on 1 procs for 838 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 = -329.680297544 -329.684364851 -329.684364851 Force two-norm initial, final = 1.09578 1.40298e-11 Force max component initial, final = 1.05721 7.7116e-12 Final line search alpha, max atom move = 1 7.7116e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74166 | 0.74166 | 0.74166 | 0.0 | 81.42 Neigh | 0.041187 | 0.041187 | 0.041187 | 0.0 | 4.52 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 2.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.10 Other | | 0.1042 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 81 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 : 924495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924495 -329.63578 -329.63578 220.84948 -52.357669 32.356362 682.54975 -329.63578 0 924500 -329.63749 -329.63749 -115.18645 -66.254168 -316.91791 37.612744 -329.63749 0 924600 -329.6384 -329.6384 -0.90237469 0.37141557 -1.8744925 -1.2040471 -329.6384 0 924700 -329.6384 -329.6384 -1.8135518 -2.3198503 -0.040033279 -3.0807718 -329.6384 0 924800 -329.6384 -329.6384 0.4025312 0.40966478 0.32126146 0.47666735 -329.6384 0 924900 -329.6384 -329.6384 -5.163075e-06 -0.00013473256 0.00012523302 -5.9896915e-06 -329.6384 0 924962 -329.6384 -329.6384 -1.1440738e-07 -5.746169e-07 3.8771971e-07 -1.5632495e-07 -329.6384 0 Loop time of 0.441026 on 1 procs for 467 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 = -329.635781181 -329.638404628 -329.638404628 Force two-norm initial, final = 0.879266 1.36239e-09 Force max component initial, final = 0.847784 7.13931e-10 Final line search alpha, max atom move = 1 7.13931e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36376 | 0.36376 | 0.36376 | 0.0 | 82.48 Neigh | 0.029459 | 0.029459 | 0.029459 | 0.0 | 6.68 Comm | 0.012357 | 0.012357 | 0.012357 | 0.0 | 2.80 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.03491 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924962 -329.60131 -329.60131 171.79159 -29.025136 29.749779 514.65013 -329.60131 0 925000 -329.60276 -329.60276 6.8640315 -5.9226391 24.187963 2.3267707 -329.60276 0 925100 -329.60282 -329.60282 -0.039768364 -0.21202413 0.14933827 -0.056619232 -329.60282 0 925200 -329.60282 -329.60282 0.60871655 0.9098942 0.199609 0.71664645 -329.60282 0 925300 -329.60282 -329.60282 -0.054713393 0.10865389 -0.10407567 -0.1687184 -329.60282 0 925400 -329.60282 -329.60282 -0.016727098 -0.031354941 -0.023673453 0.004847102 -329.60282 0 925500 -329.60282 -329.60282 0.00037505981 0.00016517421 0.00034081686 0.00061918836 -329.60282 0 925600 -329.60282 -329.60282 -1.7791135e-06 -1.920711e-06 -1.8239214e-06 -1.5927082e-06 -329.60282 0 925700 -329.60282 -329.60282 2.7291588e-08 -3.1201893e-08 2.8854051e-08 8.4222607e-08 -329.60282 0 925728 -329.60282 -329.60282 -3.8270854e-09 -5.3821871e-09 5.8325682e-09 -1.1931637e-08 -329.60282 0 Loop time of 0.739562 on 1 procs for 766 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.60130981 -329.602818589 -329.602818589 Force two-norm initial, final = 0.662559 3.92367e-11 Force max component initial, final = 0.639361 1.48225e-11 Final line search alpha, max atom move = 1 1.48225e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60681 | 0.60681 | 0.60681 | 0.0 | 82.05 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 3.49 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 3.79 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.12 Other | | 0.07786 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925728 -329.57767 -329.57767 124.21413 2.2405373 22.786839 347.61502 -329.57767 0 925800 -329.57837 -329.57837 -38.370994 -55.245324 -35.583885 -24.283772 -329.57837 0 925900 -329.57837 -329.57837 -0.41410925 -0.36453427 -0.76937585 -0.10841764 -329.57837 0 926000 -329.57837 -329.57837 -0.40608359 0.11857027 -0.45076947 -0.88605157 -329.57837 0 926100 -329.57837 -329.57837 0.030909729 0.16453073 0.037334083 -0.10913563 -329.57837 0 926200 -329.57837 -329.57837 0.015569581 0.018451158 0.011578766 0.016678819 -329.57837 0 926300 -329.57837 -329.57837 0.0065656202 0.0035989674 0.0085521061 0.0075457871 -329.57837 0 926400 -329.57837 -329.57837 0.0023320093 0.0021661109 0.0027899901 0.002039927 -329.57837 0 926500 -329.57837 -329.57837 -2.6113451e-08 -1.3134391e-07 -5.6495839e-08 1.094994e-07 -329.57837 0 926600 -329.57837 -329.57837 2.5578112e-09 1.6144153e-08 4.9759705e-09 -1.344669e-08 -329.57837 0 926601 -329.57837 -329.57837 -1.0221034e-08 -1.2981352e-08 -9.3871834e-09 -8.294568e-09 -329.57837 0 Loop time of 0.679101 on 1 procs for 873 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 = -329.577668225 -329.578373022 -329.578373022 Force two-norm initial, final = 0.44724 2.69128e-11 Force max component initial, final = 0.431916 1.61316e-11 Final line search alpha, max atom move = 1 1.61316e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57681 | 0.57681 | 0.57681 | 0.0 | 84.94 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.00 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 3.04 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.13 Other | | 0.06707 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 926601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926601 -329.56573 -329.56573 68.240528 16.542156 12.014291 176.16514 -329.56573 0 926700 -329.56593 -329.56593 0.3738741 0.55946858 0.24602692 0.31612679 -329.56593 0 926800 -329.56593 -329.56593 -0.85006804 -0.17616849 -0.26172764 -2.112308 -329.56593 0 926900 -329.56593 -329.56593 -0.04105579 -0.013329362 -0.086173516 -0.023664492 -329.56593 0 927000 -329.56593 -329.56593 7.3238615e-05 -0.0019100096 -0.0025825234 0.0047122489 -329.56593 0 927100 -329.56593 -329.56593 1.3242055e-06 -6.0369569e-05 5.8115424e-05 6.2267613e-06 -329.56593 0 927200 -329.56593 -329.56593 1.087221e-08 -8.7567688e-07 1.4440252e-06 -5.3573171e-07 -329.56593 0 927214 -329.56593 -329.56593 -4.9169119e-07 -2.1588672e-07 -6.1289461e-07 -6.4629225e-07 -329.56593 0 Loop time of 0.462076 on 1 procs for 613 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 = -329.565733993 -329.565928865 -329.565928865 Force two-norm initial, final = 0.228059 1.20166e-09 Force max component initial, final = 0.218913 8.03127e-10 Final line search alpha, max atom move = 1 8.03127e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39093 | 0.39093 | 0.39093 | 0.0 | 84.60 Neigh | 0.01199 | 0.01199 | 0.01199 | 0.0 | 2.59 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 3.04 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.04439 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 927214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927214 -329.56599 -329.56599 -0.44497161 0.83493915 -1.145768 -1.024086 -329.56599 0 927300 -329.566 -329.566 -0.28428247 -0.41092472 -0.056661139 -0.38526154 -329.566 0 927400 -329.566 -329.566 -0.37093248 -0.61878919 -0.41159965 -0.082408595 -329.566 0 927500 -329.566 -329.566 -0.41417404 0.0037162747 -0.55749017 -0.68874823 -329.566 0 927600 -329.566 -329.566 -0.011885336 -0.30709133 0.19182594 0.079609382 -329.566 0 927700 -329.566 -329.566 0.0049562369 0.001944742 0.033400219 -0.02047625 -329.566 0 927800 -329.566 -329.566 -0.0010955405 -0.0036492365 0.0009270907 -0.00056447557 -329.566 0 927900 -329.566 -329.566 0.00051797343 0.00034109723 0.00073703404 0.00047578901 -329.566 0 928000 -329.566 -329.566 4.687849e-07 -5.1115268e-06 -3.5450175e-06 1.0062899e-05 -329.566 0 928100 -329.566 -329.566 4.9428427e-08 9.8228745e-08 -8.6900362e-08 1.369569e-07 -329.566 0 928157 -329.566 -329.566 -1.2689887e-09 -1.0806897e-09 -1.3882461e-09 -1.3380304e-09 -329.566 0 Loop time of 0.755771 on 1 procs for 943 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.565986168 -329.566000588 -329.566000588 Force two-norm initial, final = 0.0160459 3.50741e-12 Force max component initial, final = 0.00572524 1.72523e-12 Final line search alpha, max atom move = 1 1.72523e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64341 | 0.64341 | 0.64341 | 0.0 | 85.13 Neigh | 0.0024683 | 0.0024683 | 0.0024683 | 0.0 | 0.33 Comm | 0.034352 | 0.034352 | 0.034352 | 0.0 | 4.55 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.13 Other | | 0.07439 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 928157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928157 -329.5784 -329.5784 -67.631217 -15.599618 -14.476353 -172.81768 -329.5784 0 928200 -329.57859 -329.57859 -0.38629463 -5.5732296 1.5276211 2.8867246 -329.57859 0 928300 -329.5786 -329.5786 0.5506575 -1.1593732 1.2967422 1.5146035 -329.5786 0 928400 -329.5786 -329.5786 0.42411507 0.23049931 0.66419861 0.37764731 -329.5786 0 928500 -329.5786 -329.5786 0.92522899 1.6688529 0.78620061 0.32063343 -329.5786 0 928600 -329.5786 -329.5786 -0.05856345 0.15180946 -0.17813852 -0.1493613 -329.5786 0 928700 -329.5786 -329.5786 0.1963988 0.28693176 0.098266115 0.20399854 -329.5786 0 928800 -329.5786 -329.5786 0.027454193 0.0062224593 0.067994512 0.0081456083 -329.5786 0 928900 -329.5786 -329.5786 0.0068887737 0.0045327019 0.0083917411 0.0077418781 -329.5786 0 Loop time of 0.558913 on 1 procs for 743 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 = -329.578402948 -329.578597551 -329.578597551 Force two-norm initial, final = 0.223908 1.53711e-05 Force max component initial, final = 0.214767 1.04281e-05 Final line search alpha, max atom move = 1 1.04281e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47343 | 0.47343 | 0.47343 | 0.0 | 84.70 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 2.36 Comm | 0.017228 | 0.017228 | 0.017228 | 0.0 | 3.08 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.13 Other | | 0.05426 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 34 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 : 928900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928900 -329.60254 -329.60254 -119.39634 -3.1820872 -25.606328 -329.4006 -329.60254 0 929000 -329.60322 -329.60322 2.9377897 3.3318293 -4.0574693 9.539009 -329.60322 0 929100 -329.60323 -329.60323 -0.13306599 -0.022012177 -0.15021562 -0.22697018 -329.60323 0 929200 -329.60323 -329.60323 -0.0026957033 -0.017066925 -0.0014372777 0.010417093 -329.60323 0 929266 -329.60323 -329.60323 -0.024627448 -0.019643279 -0.03018499 -0.024054076 -329.60323 0 Loop time of 0.301731 on 1 procs for 366 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 = -329.602544079 -329.603227567 -329.603227567 Force two-norm initial, final = 0.424315 5.38594e-05 Force max component initial, final = 0.409331 3.75059e-05 Final line search alpha, max atom move = 1 3.75059e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23742 | 0.23742 | 0.23742 | 0.0 | 78.69 Neigh | 0.026353 | 0.026353 | 0.026353 | 0.0 | 8.73 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 3.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.12 Other | | 0.02749 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 929266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929266 -329.63765 -329.63765 -160.73252 25.789194 -32.885422 -475.10134 -329.63765 0 929300 -329.63902 -329.63902 -4.5344943 -17.220962 -6.1774108 9.7948895 -329.63902 0 929400 -329.63909 -329.63909 0.7540794 1.040169 1.5067258 -0.28465666 -329.63909 0 929500 -329.63909 -329.63909 -0.12235208 0.074997726 0.13398529 -0.57603925 -329.63909 0 929600 -329.63909 -329.63909 -0.32161104 -0.15175298 -0.31727876 -0.49580139 -329.63909 0 929700 -329.63909 -329.63909 -0.090497008 -0.23013921 0.086597544 -0.12794936 -329.63909 0 929800 -329.63909 -329.63909 -0.027188579 -0.033173773 -0.0013844008 -0.047007563 -329.63909 0 929900 -329.63909 -329.63909 -0.00041441362 0.0029893703 -0.0077463097 0.0035136985 -329.63909 0 929910 -329.63909 -329.63909 -0.00014378165 -0.0013906464 0.00033094833 0.00062835314 -329.63909 0 Loop time of 0.548295 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63765076 -329.639086835 -329.639086835 Force two-norm initial, final = 0.612214 2.67077e-06 Force max component initial, final = 0.590319 1.72752e-06 Final line search alpha, max atom move = 1 1.72752e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 83.25 Neigh | 0.020018 | 0.020018 | 0.020018 | 0.0 | 3.65 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 3.15 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.13 Other | | 0.0537 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 47 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 : 929910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929910 -329.68309 -329.68309 -202.64908 46.170399 -35.395075 -618.72257 -329.68309 0 930000 -329.68555 -329.68555 -1.4246669 0.1909228 -3.6053668 -0.85955674 -329.68555 0 930100 -329.68556 -329.68556 1.2381343 1.5584283 0.8352775 1.3206972 -329.68556 0 930200 -329.68556 -329.68556 0.11195639 0.18319307 0.045763486 0.10691261 -329.68556 0 930300 -329.68556 -329.68556 0.028184409 -0.019703172 0.038108274 0.066148126 -329.68556 0 930400 -329.68556 -329.68556 0.042892344 -0.058507549 0.19932241 -0.012137827 -329.68556 0 930413 -329.68556 -329.68556 -0.071734307 -0.090475307 -0.049657381 -0.075070232 -329.68556 0 Loop time of 0.43047 on 1 procs for 503 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 = -329.683089493 -329.685563235 -329.685563235 Force two-norm initial, final = 0.797365 0.00016457 Force max component initial, final = 0.768652 0.000112366 Final line search alpha, max atom move = 1 0.000112366 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34556 | 0.34556 | 0.34556 | 0.0 | 80.27 Neigh | 0.030381 | 0.030381 | 0.030381 | 0.0 | 7.06 Comm | 0.014102 | 0.014102 | 0.014102 | 0.0 | 3.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.13 Other | | 0.03977 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 930413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930413 -329.73866 -329.73866 -249.21971 49.565884 -33.850704 -763.3743 -329.73866 0 930500 -329.74248 -329.74248 -14.500425 -8.9490534 -14.204015 -20.348207 -329.74248 0 930600 -329.7425 -329.7425 0.54647577 0.96792325 1.275901 -0.60439692 -329.7425 0 930700 -329.7425 -329.7425 0.28393515 0.37838123 0.45091921 0.022505029 -329.7425 0 930800 -329.7425 -329.7425 0.00011300639 0.010225414 -0.014580017 0.0046936225 -329.7425 0 930900 -329.7425 -329.7425 0.000219282 0.00024175483 0.00017484691 0.00024124426 -329.7425 0 930924 -329.7425 -329.7425 8.3205823e-08 -9.3911562e-07 -1.933309e-06 3.1220421e-06 -329.7425 0 Loop time of 0.420695 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738664991 -329.742496062 -329.742496062 Force two-norm initial, final = 0.982065 6.18755e-09 Force max component initial, final = 0.948171 3.87817e-09 Final line search alpha, max atom move = 1 3.87817e-09 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33796 | 0.33796 | 0.33796 | 0.0 | 80.33 Neigh | 0.029273 | 0.029273 | 0.029273 | 0.0 | 6.96 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03894 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 930924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930924 -329.80462 -329.80462 -299.71887 37.433833 -30.911003 -905.67944 -329.80462 0 931000 -329.81002 -329.81002 -0.6850383 5.7412376 -26.225629 18.429276 -329.81002 0 931100 -329.81011 -329.81011 3.7157091 5.0307889 4.5754921 1.5408464 -329.81011 0 931200 -329.81012 -329.81012 -1.6816337 1.3808035 -6.3870962 -0.038608294 -329.81012 0 931300 -329.81012 -329.81012 0.047944781 0.026376111 -0.060853999 0.17831223 -329.81012 0 931400 -329.81012 -329.81012 -0.0065639093 -0.015680929 -0.071472339 0.06746154 -329.81012 0 931500 -329.81012 -329.81012 -0.0017797443 -0.0014182868 -0.0022986948 -0.0016222513 -329.81012 0 931600 -329.81012 -329.81012 9.991209e-05 0.0018430604 -0.00010780017 -0.0014355239 -329.81012 0 931657 -329.81012 -329.81012 -8.3204663e-06 -8.1017865e-06 -1.1586954e-05 -5.2726578e-06 -329.81012 0 Loop time of 0.607889 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.80461564 -329.810119715 -329.810119715 Force two-norm initial, final = 1.16287 2.76397e-08 Force max component initial, final = 1.12465 1.43847e-08 Final line search alpha, max atom move = 1 1.43847e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48275 | 0.48275 | 0.48275 | 0.0 | 79.41 Neigh | 0.048849 | 0.048849 | 0.048849 | 0.0 | 8.04 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 3.27 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.11 Other | | 0.05561 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 931657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931657 -329.88143 -329.88143 -351.85288 10.426772 -30.120335 -1035.8651 -329.88143 0 931700 -329.88856 -329.88856 115.14741 67.131856 122.86779 155.44259 -329.88856 0 931800 -329.88883 -329.88883 -6.909268 -13.707874 -2.8926099 -4.1273197 -329.88883 0 931900 -329.88884 -329.88884 -0.13793709 -0.18484387 -0.33445634 0.10548895 -329.88884 0 932000 -329.88884 -329.88884 0.034305002 0.089367219 0.0073297157 0.0062180705 -329.88884 0 932075 -329.88884 -329.88884 -0.021150393 -0.027609984 -0.016135599 -0.019705595 -329.88884 0 Loop time of 0.405637 on 1 procs for 418 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 = -329.881432568 -329.888839554 -329.888839554 Force two-norm initial, final = 1.32892 5.13351e-05 Force max component initial, final = 1.28594 3.42587e-05 Final line search alpha, max atom move = 1 3.42587e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31992 | 0.31992 | 0.31992 | 0.0 | 78.87 Neigh | 0.041548 | 0.041548 | 0.041548 | 0.0 | 10.24 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 3.07 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03123 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932075 -329.96935 -329.96935 -397.80967 -25.297622 -30.577886 -1137.5535 -329.96935 0 932100 -329.97795 -329.97795 -9.9791623 -48.261096 15.816148 2.5074603 -329.97795 0 932200 -329.97864 -329.97864 1.3456576 -1.1627436 4.60693 0.59278655 -329.97864 0 932300 -329.97865 -329.97865 -1.1379623 -1.3669423 0.44950275 -2.4964474 -329.97865 0 932400 -329.97865 -329.97865 -0.26295685 -0.14139861 -0.29692772 -0.35054423 -329.97865 0 932500 -329.97865 -329.97865 0.25203614 0.29670669 0.046492654 0.41290907 -329.97865 0 932600 -329.97865 -329.97865 0.0008238642 -0.013090232 0.0035229318 0.012038893 -329.97865 0 932700 -329.97865 -329.97865 -0.044139041 -0.037765545 -0.053230723 -0.041420854 -329.97865 0 932800 -329.97865 -329.97865 -0.001182427 0.0012089859 -0.0039735611 -0.00078270577 -329.97865 0 932828 -329.97865 -329.97865 -5.3164482e-05 0.00102865 -1.1212886e-05 -0.0011769305 -329.97865 0 Loop time of 0.73437 on 1 procs for 753 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 = -329.969352613 -329.978647795 -329.978647795 Force two-norm initial, final = 1.46077 1.97278e-06 Force max component initial, final = 1.41171 1.46081e-06 Final line search alpha, max atom move = 1 1.46081e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59534 | 0.59534 | 0.59534 | 0.0 | 81.07 Neigh | 0.042636 | 0.042636 | 0.042636 | 0.0 | 5.81 Comm | 0.01909 | 0.01909 | 0.01909 | 0.0 | 2.60 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.10 Other | | 0.07643 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932828 -330.06728 -330.06728 -425.47792 -56.206875 -24.204918 -1196.022 -330.06728 0 932900 -330.07793 -330.07793 -0.13634299 47.68399 -24.41231 -23.68071 -330.07793 0 933000 -330.0781 -330.0781 0.53346691 0.4210725 0.77131614 0.40801208 -330.0781 0 933100 -330.0781 -330.0781 -0.75731329 0.26649152 -0.98816161 -1.5502698 -330.0781 0 933200 -330.0781 -330.0781 -0.14008811 1.1359317 0.052541672 -1.6087377 -330.0781 0 933300 -330.0781 -330.0781 -0.034684004 -0.015021825 0.048030543 -0.13706073 -330.0781 0 933400 -330.0781 -330.0781 0.0025562225 0.0032255283 0.0027976011 0.0016455381 -330.0781 0 933500 -330.0781 -330.0781 -2.5853912e-06 -0.0012739903 0.0053473989 -0.0040811647 -330.0781 0 933600 -330.0781 -330.0781 -1.1966255e-05 -7.0885809e-06 -3.7292458e-06 -2.5080939e-05 -330.0781 0 933672 -330.0781 -330.0781 1.1469247e-08 -1.5079778e-07 -1.440542e-07 3.2925973e-07 -330.0781 0 Loop time of 0.849977 on 1 procs for 844 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 = -330.067277195 -330.078096976 -330.078096976 Force two-norm initial, final = 1.53913 4.88653e-10 Force max component initial, final = 1.48371 4.08538e-10 Final line search alpha, max atom move = 1 4.08538e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70515 | 0.70515 | 0.70515 | 0.0 | 82.96 Neigh | 0.038634 | 0.038634 | 0.038634 | 0.0 | 4.55 Comm | 0.031908 | 0.031908 | 0.031908 | 0.0 | 3.75 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.09 Other | | 0.07335 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933672 -330.17169 -330.17169 -427.74986 -75.820255 -2.50582 -1204.9235 -330.17169 0 933700 -330.1827 -330.1827 66.747383 82.665091 -9.3271686 126.90423 -330.1827 0 933800 -330.18334 -330.18334 3.458773 3.6783419 2.3961038 4.3018733 -330.18334 0 933900 -330.18335 -330.18335 -0.53930979 -0.77311859 -1.0400028 0.19519201 -330.18335 0 934000 -330.18335 -330.18335 -0.68843645 -2.0289411 0.012271172 -0.04863941 -330.18335 0 934100 -330.18336 -330.18336 -0.010471657 0.0017347621 -0.20467819 0.17152846 -330.18336 0 934200 -330.18336 -330.18336 0.014287924 0.046258527 0.0025125302 -0.005907284 -330.18336 0 934300 -330.18336 -330.18336 -0.034549435 -0.016998474 -0.014952699 -0.071697131 -330.18336 0 934400 -330.18336 -330.18336 0.0079745373 0.0077365207 0.0079484173 0.0082386739 -330.18336 0 934500 -330.18336 -330.18336 1.1941979e-07 9.4700552e-08 1.7000937e-08 2.4655788e-07 -330.18336 0 934511 -330.18336 -330.18336 -4.5943154e-08 -2.2850792e-07 3.6984882e-07 -2.7917036e-07 -330.18336 0 Loop time of 0.918105 on 1 procs for 839 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.171686468 -330.183355438 -330.183355438 Force two-norm initial, final = 1.55417 6.75648e-10 Force max component initial, final = 1.49418 4.58457e-10 Final line search alpha, max atom move = 1 4.58457e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74837 | 0.74837 | 0.74837 | 0.0 | 81.51 Neigh | 0.03733 | 0.03733 | 0.03733 | 0.0 | 4.07 Comm | 0.046263 | 0.046263 | 0.046263 | 0.0 | 5.04 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.0851 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934511 -330.27653 -330.27653 -408.34609 -96.659159 32.624575 -1161.0037 -330.27653 0 934600 -330.28812 -330.28812 9.678463 14.910194 16.301136 -2.1759417 -330.28812 0 934700 -330.28815 -330.28815 -2.7811295 -3.4358313 -1.0663578 -3.8411995 -330.28815 0 934800 -330.28815 -330.28815 -0.79148664 -0.56407468 -0.5022992 -1.308086 -330.28815 0 934900 -330.28815 -330.28815 0.01291302 0.095842925 -0.033693398 -0.023410467 -330.28815 0 935000 -330.28815 -330.28815 0.0032061042 0.024328511 -0.00013527156 -0.014574927 -330.28815 0 935100 -330.28815 -330.28815 5.7570719e-05 0.00055629652 -0.00036355717 -2.0027196e-05 -330.28815 0 935200 -330.28815 -330.28815 1.8118851e-05 1.9718119e-05 1.3672354e-05 2.0966079e-05 -330.28815 0 935300 -330.28815 -330.28815 6.9324237e-08 2.1715781e-07 -1.6601796e-07 1.5683287e-07 -330.28815 0 935341 -330.28815 -330.28815 -7.1876971e-09 1.9735719e-08 -2.0543806e-08 -2.0755004e-08 -330.28815 0 Loop time of 0.830108 on 1 procs for 830 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276530419 -330.288154439 -330.288154439 Force two-norm initial, final = 1.50249 4.44335e-11 Force max component initial, final = 1.43919 2.57355e-11 Final line search alpha, max atom move = 1 2.57355e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69073 | 0.69073 | 0.69073 | 0.0 | 83.21 Neigh | 0.046146 | 0.046146 | 0.046146 | 0.0 | 5.56 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 2.59 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07075 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935341 -330.37412 -330.37412 -370.8421 -131.89573 72.752399 -1053.383 -330.37412 0 935400 -330.38432 -330.38432 13.338915 -20.026937 -1.6963723 61.740054 -330.38432 0 935500 -330.38457 -330.38457 -3.9683852 -5.7003319 -4.2783892 -1.9264346 -330.38457 0 935600 -330.38457 -330.38457 -0.20098745 -0.36066279 1.7827262 -2.0250257 -330.38457 0 935700 -330.38457 -330.38457 0.0032554431 0.0032981155 0.0060480703 0.00042014354 -330.38457 0 935772 -330.38457 -330.38457 0.00039708029 0.0014625831 0.0036427729 -0.0039141151 -330.38457 0 Loop time of 0.432942 on 1 procs for 431 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 = -330.374124195 -330.384568567 -330.384568567 Force two-norm initial, final = 1.37317 7.58655e-06 Force max component initial, final = 1.30535 4.85187e-06 Final line search alpha, max atom move = 1 4.85187e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33118 | 0.33118 | 0.33118 | 0.0 | 76.50 Neigh | 0.054589 | 0.054589 | 0.054589 | 0.0 | 12.61 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.00 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03367 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 935772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935772 -330.45618 -330.45618 -305.73556 -172.39416 113.49255 -858.30507 -330.45618 0 935800 -330.46358 -330.46358 37.364338 66.55639 -22.476127 68.012752 -330.46358 0 935900 -330.46402 -330.46402 0.0055303223 -0.23865818 0.42510643 -0.16985728 -330.46402 0 936000 -330.46403 -330.46403 0.87744532 1.5502214 -0.022693067 1.1048076 -330.46403 0 936100 -330.46403 -330.46403 0.13385393 -0.21152603 0.20199198 0.41109584 -330.46403 0 936200 -330.46403 -330.46403 -0.21875985 -0.29579472 -0.51480668 0.15432186 -330.46403 0 936300 -330.46403 -330.46403 -0.1281226 -0.29311453 0.072762078 -0.16401533 -330.46403 0 936400 -330.46403 -330.46403 -0.19037052 -0.2506454 -0.014775552 -0.30569062 -330.46403 0 936500 -330.46403 -330.46403 -0.00041182184 0.0064183697 0.01129998 -0.018953815 -330.46403 0 936600 -330.46403 -330.46403 0.00016227906 -0.00032498245 0.00071172823 0.00010009141 -330.46403 0 936700 -330.46403 -330.46403 -5.7122478e-08 4.3544166e-07 -7.0749059e-07 1.0068149e-07 -330.46403 0 936719 -330.46403 -330.46403 -2.1201236e-06 -1.7359019e-06 -2.3689923e-06 -2.2554765e-06 -330.46403 0 Loop time of 0.790742 on 1 procs for 947 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 = -330.456180866 -330.464030722 -330.464030722 Force two-norm initial, final = 1.13942 4.67213e-09 Force max component initial, final = 1.06329 2.93334e-09 Final line search alpha, max atom move = 1 2.93334e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65342 | 0.65342 | 0.65342 | 0.0 | 82.63 Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 4.85 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 3.09 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.12 Other | | 0.07333 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 936719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936719 -330.5152 -330.5152 -197.56301 -190.40301 153.74015 -556.02616 -330.5152 0 936800 -330.51908 -330.51908 41.850933 32.671661 31.050617 61.830519 -330.51908 0 936900 -330.51914 -330.51914 -13.572802 -14.551531 -12.316289 -13.850586 -330.51914 0 937000 -330.51914 -330.51914 0.66450571 1.5191664 0.15799646 0.31635431 -330.51914 0 937100 -330.51914 -330.51914 1.6652333 2.0526387 1.2030513 1.7400099 -330.51914 0 937200 -330.51914 -330.51914 0.12073811 0.16193778 0.070768554 0.12950801 -330.51914 0 937300 -330.51914 -330.51914 0.0002249098 -0.00034072971 0.00053797217 0.00047748695 -330.51914 0 937400 -330.51914 -330.51914 -7.1048901e-05 -7.4044006e-06 -4.1445859e-05 -0.00016429644 -330.51914 0 937500 -330.51914 -330.51914 3.5664187e-09 5.2968555e-08 -4.3465547e-08 1.1962481e-09 -330.51914 0 937550 -330.51914 -330.51914 1.1220956e-07 -2.7916289e-09 2.6821103e-07 7.1209284e-08 -330.51914 0 Loop time of 0.733153 on 1 procs for 831 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 = -330.51519508 -330.519141688 -330.519141688 Force two-norm initial, final = 0.782425 3.44783e-10 Force max component initial, final = 0.688641 3.3202e-10 Final line search alpha, max atom move = 1 3.3202e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58722 | 0.58722 | 0.58722 | 0.0 | 80.10 Neigh | 0.054338 | 0.054338 | 0.054338 | 0.0 | 7.41 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 3.23 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.12 Other | | 0.06688 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937550 -330.54693 -330.54693 -74.847532 -186.27865 189.20306 -227.46701 -330.54693 0 937600 -330.54772 -330.54772 -0.96593625 -3.6833333 -4.4676996 5.2532241 -330.54772 0 937700 -330.54775 -330.54775 -0.072194965 0.71509926 0.62106162 -1.5527458 -330.54775 0 937800 -330.54775 -330.54775 -0.018604622 -0.070969595 -0.016543743 0.031699471 -330.54775 0 937900 -330.54775 -330.54775 -0.013059819 -0.0090238661 -0.014035406 -0.016120184 -330.54775 0 938000 -330.54775 -330.54775 -2.4439072e-06 -3.6541898e-06 -4.633703e-06 9.5617115e-07 -330.54775 0 938010 -330.54775 -330.54775 2.6522141e-06 2.4183191e-06 3.0670299e-06 2.4712933e-06 -330.54775 0 Loop time of 0.452667 on 1 procs for 460 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 = -330.546930571 -330.547747457 -330.547747457 Force two-norm initial, final = 0.443107 5.73696e-09 Force max component initial, final = 0.281666 3.79638e-09 Final line search alpha, max atom move = 1 3.79638e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37158 | 0.37158 | 0.37158 | 0.0 | 82.09 Neigh | 0.023345 | 0.023345 | 0.023345 | 0.0 | 5.16 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 2.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.04506 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 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 : 938010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938010 -330.55286 -330.55286 -7.9794505 -206.97016 212.20254 -29.170733 -330.55286 0 938100 -330.55297 -330.55297 -0.018449323 1.1084313 -0.61065498 -0.55312427 -330.55297 0 938200 -330.55298 -330.55298 0.20668121 0.14217739 0.21928363 0.25858261 -330.55298 0 938300 -330.55298 -330.55298 0.0095385473 0.027286382 -0.034988517 0.036317777 -330.55298 0 938400 -330.55298 -330.55298 -0.004607391 -0.009319424 -0.017411397 0.012908648 -330.55298 0 938500 -330.55298 -330.55298 -2.7933399e-07 -2.7950391e-07 -2.7912045e-07 -2.793776e-07 -330.55298 0 938600 -330.55298 -330.55298 -1.7588636e-09 -4.292345e-10 2.3890802e-09 -7.2364365e-09 -330.55298 0 938606 -330.55298 -330.55298 -9.7581291e-10 -3.353986e-10 -1.3900983e-09 -1.2019418e-09 -330.55298 0 Loop time of 0.506802 on 1 procs for 596 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 = -330.55286475 -330.552975207 -330.552975207 Force two-norm initial, final = 0.369394 4.59931e-12 Force max component initial, final = 0.262745 1.72066e-12 Final line search alpha, max atom move = 1 1.72066e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 86.69 Neigh | 0.0063927 | 0.0063927 | 0.0063927 | 0.0 | 1.26 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 2.75 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.0464 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 938606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938606 -330.53881 -330.53881 30.255158 -228.2603 220.82176 98.204021 -330.53881 0 938700 -330.53902 -330.53902 0.36210703 0.27148946 0.53382667 0.28100497 -330.53902 0 938800 -330.53902 -330.53902 0.38085817 0.7894322 -0.029721191 0.38286348 -330.53902 0 938900 -330.53902 -330.53902 0.86506788 0.26609647 1.5729148 0.75619242 -330.53902 0 939000 -330.53902 -330.53902 0.057959705 0.077719269 0.044009957 0.05214989 -330.53902 0 939100 -330.53902 -330.53902 0.00015095326 -6.7374117e-05 0.0033856631 -0.0028654292 -330.53902 0 939200 -330.53902 -330.53902 0.00051658804 0.00068850298 0.00045021037 0.00041105075 -330.53902 0 939300 -330.53902 -330.53902 -6.7909258e-08 4.3593761e-06 -8.1122801e-06 3.5491762e-06 -330.53902 0 939334 -330.53902 -330.53902 4.0017933e-07 -2.5767719e-06 -2.0625971e-06 5.8399069e-06 -330.53902 0 Loop time of 0.576564 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 = -330.538807708 -330.539024984 -330.539024984 Force two-norm initial, final = 0.4137 8.32575e-09 Force max component initial, final = 0.282625 7.23043e-09 Final line search alpha, max atom move = 1 7.23043e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49408 | 0.49408 | 0.49408 | 0.0 | 85.69 Neigh | 0.0073214 | 0.0073214 | 0.0073214 | 0.0 | 1.27 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.02 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.13 Other | | 0.05691 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 939334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939334 -330.51059 -330.51059 76.317786 -230.46135 229.73498 229.67972 -330.51059 0 939400 -330.51127 -330.51127 -9.6715544 -0.61239104 -3.9696223 -24.43265 -330.51127 0 939500 -330.51127 -330.51127 0.32609995 0.22342917 0.053139495 0.70173117 -330.51127 0 939600 -330.51127 -330.51127 0.35060962 -0.12662499 0.6290803 0.54937353 -330.51127 0 939700 -330.51127 -330.51127 -0.02321503 0.0099288913 -0.0054666661 -0.074107315 -330.51127 0 939800 -330.51127 -330.51127 0.0060932244 0.0080747103 0.0090442753 0.0011606875 -330.51127 0 939900 -330.51127 -330.51127 0.00029785123 0.0002645333 0.00018948864 0.00043953176 -330.51127 0 940000 -330.51127 -330.51127 7.6870107e-08 -5.4017698e-07 4.8625654e-07 2.8453076e-07 -330.51127 0 940033 -330.51127 -330.51127 1.6957025e-07 4.8873262e-07 -6.1076503e-08 8.1054631e-08 -330.51127 0 Loop time of 0.796252 on 1 procs for 699 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510590706 -330.511272787 -330.511272787 Force two-norm initial, final = 0.501701 6.35735e-10 Force max component initial, final = 0.285358 6.05394e-10 Final line search alpha, max atom move = 1 6.05394e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65951 | 0.65951 | 0.65951 | 0.0 | 82.83 Neigh | 0.020355 | 0.020355 | 0.020355 | 0.0 | 2.56 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.31 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.10 Other | | 0.09701 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 940033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940033 -330.47442 -330.47442 105.91871 -216.35025 222.33709 311.76929 -330.47442 0 940100 -330.47547 -330.47547 -4.5547362 -1.9080489 -3.7713885 -7.9847713 -330.47547 0 940200 -330.47549 -330.47549 -0.79070333 -3.3656117 0.78297592 0.21052576 -330.47549 0 940300 -330.47549 -330.47549 0.35774678 0.54510606 0.31729406 0.21084024 -330.47549 0 940400 -330.47549 -330.47549 0.45087252 0.71015544 0.25546833 0.3869938 -330.47549 0 940473 -330.47549 -330.47549 -0.00087367482 0.0049850347 -0.01630129 0.0086952308 -330.47549 0 Loop time of 0.515677 on 1 procs for 440 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474417246 -330.475487455 -330.475487455 Force two-norm initial, final = 0.558319 2.42508e-05 Force max component initial, final = 0.386057 2.01833e-05 Final line search alpha, max atom move = 1 2.01833e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4415 | 0.4415 | 0.4415 | 0.0 | 85.62 Neigh | 0.032756 | 0.032756 | 0.032756 | 0.0 | 6.35 Comm | 0.01045 | 0.01045 | 0.01045 | 0.0 | 2.03 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.08 Other | | 0.03049 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 940473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940473 -330.43605 -330.43605 113.57189 -182.81625 195.9814 327.55051 -330.43605 0 940500 -330.43711 -330.43711 -57.584448 -57.139473 -111.23679 -4.3770807 -330.43711 0 940600 -330.43715 -330.43715 -0.030328429 0.1672049 0.26759582 -0.52578601 -330.43715 0 940700 -330.43716 -330.43716 0.059193675 -0.16619144 0.23047102 0.11330144 -330.43716 0 940800 -330.43716 -330.43716 0.0086065312 -0.007930545 0.013860954 0.019889185 -330.43716 0 940864 -330.43716 -330.43716 -5.1407737e-05 0.015506638 -0.012955227 -0.0027056341 -330.43716 0 Loop time of 0.346068 on 1 procs for 391 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.436048936 -330.437156835 -330.437156835 Force two-norm initial, final = 0.539696 2.56969e-05 Force max component initial, final = 0.405631 1.92096e-05 Final line search alpha, max atom move = 1 1.92096e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28084 | 0.28084 | 0.28084 | 0.0 | 81.15 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 5.01 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 6.18 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.10 Other | | 0.02608 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 940864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940864 -330.40021 -330.40021 110.15277 -122.46236 158.48993 294.43075 -330.40021 0 940900 -330.40105 -330.40105 -33.351767 -46.641214 -28.615481 -24.798605 -330.40105 0 941000 -330.40108 -330.40108 0.34876002 2.005991 0.2655445 -1.2252555 -330.40108 0 941100 -330.40108 -330.40108 0.1885058 0.8985527 0.41375238 -0.74678769 -330.40108 0 941200 -330.40108 -330.40108 -0.56861835 -0.29237393 -0.32550945 -1.0879717 -330.40108 0 941300 -330.40108 -330.40108 -0.0058690154 -0.0019241599 -0.012922222 -0.0027606643 -330.40108 0 941400 -330.40108 -330.40108 -0.00045467112 0.00088192071 -0.00079952641 -0.0014464077 -330.40108 0 941401 -330.40108 -330.40108 0.020359247 0.034583983 0.0083469368 0.018146822 -330.40108 0 Loop time of 0.659523 on 1 procs for 537 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400206186 -330.401084784 -330.401084784 Force two-norm initial, final = 0.456196 4.95629e-05 Force max component initial, final = 0.364647 4.28425e-05 Final line search alpha, max atom move = 1 4.28425e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52096 | 0.52096 | 0.52096 | 0.0 | 78.99 Neigh | 0.035615 | 0.035615 | 0.035615 | 0.0 | 5.40 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 2.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.08799 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 941401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941401 -330.37082 -330.37082 101.22014 -41.916932 115.66982 229.90753 -330.37082 0 941500 -330.37137 -330.37137 2.1025516 1.6506852 2.6131596 2.0438099 -330.37137 0 941600 -330.37137 -330.37137 -1.2494712 -1.5314973 -0.88503721 -1.331879 -330.37137 0 941700 -330.37137 -330.37137 -1.1440502 -1.2823226 -0.94788352 -1.2019444 -330.37137 0 941800 -330.37137 -330.37137 -0.035830818 -0.026046087 -0.035374588 -0.046071779 -330.37137 0 941900 -330.37137 -330.37137 4.9110142e-05 0.00031713241 0.00019714796 -0.00036694994 -330.37137 0 942000 -330.37137 -330.37137 0.00027047056 0.00023508965 0.00037021633 0.00020610569 -330.37137 0 942100 -330.37137 -330.37137 5.4868598e-08 -3.0591859e-07 -5.9839618e-08 5.30364e-07 -330.37137 0 942109 -330.37137 -330.37137 6.3108775e-08 2.0733957e-08 2.4184779e-07 -7.3255421e-08 -330.37137 0 Loop time of 0.725456 on 1 procs for 708 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370824805 -330.371373814 -330.371373814 Force two-norm initial, final = 0.336221 6.42031e-10 Force max component initial, final = 0.28476 2.99563e-10 Final line search alpha, max atom move = 1 2.99563e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61601 | 0.61601 | 0.61601 | 0.0 | 84.91 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 2.32 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 2.71 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.07197 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 942109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942109 -330.35091 -330.35091 73.857486 15.282781 67.667612 138.62207 -330.35091 0 942200 -330.35114 -330.35114 0.12889964 0.31185758 -0.37584061 0.45068194 -330.35114 0 942300 -330.35114 -330.35114 -0.14228569 -0.49295329 -0.0087809912 0.074877212 -330.35114 0 942400 -330.35114 -330.35114 -0.11762797 -0.11815064 -0.20685138 -0.02788189 -330.35114 0 942500 -330.35114 -330.35114 0.0078143315 -0.053393296 -0.0054529366 0.082289227 -330.35114 0 942600 -330.35114 -330.35114 -0.0001019663 0.0010186646 -0.00078646912 -0.00053809442 -330.35114 0 942700 -330.35114 -330.35114 3.3497964e-05 6.6935074e-05 4.0782956e-05 -7.2241369e-06 -330.35114 0 942755 -330.35114 -330.35114 3.6188575e-07 4.2349159e-07 3.7061794e-07 2.9154773e-07 -330.35114 0 Loop time of 0.727842 on 1 procs for 646 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350909854 -330.35113791 -330.35113791 Force two-norm initial, final = 0.201477 8.69058e-10 Force max component initial, final = 0.171709 5.24604e-10 Final line search alpha, max atom move = 1 5.24604e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63315 | 0.63315 | 0.63315 | 0.0 | 86.99 Neigh | 0.01812 | 0.01812 | 0.01812 | 0.0 | 2.49 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 2.38 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.05836 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 26 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 : 942755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942755 -330.34199 -330.34199 16.25556 10.867924 13.992249 23.906507 -330.34199 0 942800 -330.34202 -330.34202 -0.53581999 -0.42076004 -0.5666297 -0.62007023 -330.34202 0 942900 -330.34202 -330.34202 0.70041955 1.1108443 -0.33539819 1.3258125 -330.34202 0 943000 -330.34202 -330.34202 0.28100786 0.48967082 -0.10984402 0.46319677 -330.34202 0 943100 -330.34202 -330.34202 0.063658488 0.12207427 -0.041225833 0.11012702 -330.34202 0 943200 -330.34202 -330.34202 0.070694954 0.0091240668 0.083920594 0.1190402 -330.34202 0 943300 -330.34202 -330.34202 0.00020686845 8.8787597e-05 0.00027755572 0.00025426204 -330.34202 0 943400 -330.34202 -330.34202 1.49396e-07 -6.0719262e-07 -1.1133662e-05 1.2189042e-05 -330.34202 0 943500 -330.34202 -330.34202 5.5454801e-09 5.4578661e-08 -3.5179482e-08 -2.7627381e-09 -330.34202 0 943562 -330.34202 -330.34202 3.6882336e-09 2.9035893e-09 -9.2154098e-11 8.2532657e-09 -330.34202 0 Loop time of 0.825748 on 1 procs for 807 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 = -330.341992353 -330.342021014 -330.342021014 Force two-norm initial, final = 0.043178 1.11026e-11 Force max component initial, final = 0.0296145 1.02239e-11 Final line search alpha, max atom move = 1 1.02239e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70746 | 0.70746 | 0.70746 | 0.0 | 85.67 Neigh | 0.0077772 | 0.0077772 | 0.0077772 | 0.0 | 0.94 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 4.24 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.11 Other | | 0.07441 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 19 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 : 943562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943562 -330.34439 -330.34439 -55.784211 -27.105674 -41.457405 -98.789554 -330.34439 0 943600 -330.34446 -330.34446 13.54153 5.2045082 36.733018 -1.3129367 -330.34446 0 943700 -330.34446 -330.34446 0.062444895 -0.44545887 0.78390912 -0.15111556 -330.34446 0 943800 -330.34446 -330.34446 -0.026809775 -0.10460555 -0.05391035 0.07808658 -330.34446 0 943843 -330.34446 -330.34446 0.03266477 0.017051428 0.05175759 0.029185292 -330.34446 0 Loop time of 0.26278 on 1 procs for 281 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 = -330.344392966 -330.344463497 -330.344463497 Force two-norm initial, final = 0.139892 8.78865e-05 Force max component initial, final = 0.122379 6.41125e-05 Final line search alpha, max atom move = 1 6.41125e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21679 | 0.21679 | 0.21679 | 0.0 | 82.50 Neigh | 0.01112 | 0.01112 | 0.01112 | 0.0 | 4.23 Comm | 0.0082448 | 0.0082448 | 0.0082448 | 0.0 | 3.14 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.12 Other | | 0.02624 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 943843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943843 -330.35782 -330.35782 -111.75687 -32.904463 -92.77358 -209.59256 -330.35782 0 943900 -330.35815 -330.35815 12.613245 7.8153476 10.747789 19.276598 -330.35815 0 944000 -330.35816 -330.35816 0.92108188 0.76920493 0.86368699 1.1303537 -330.35816 0 944100 -330.35816 -330.35816 -0.041820231 -0.085014446 -0.029065362 -0.011380884 -330.35816 0 944200 -330.35816 -330.35816 0.1574799 0.14232149 0.19404215 0.13607607 -330.35816 0 944300 -330.35816 -330.35816 0.0013925532 0.0019830587 0.0066567097 -0.0044621089 -330.35816 0 944400 -330.35816 -330.35816 2.7595859e-06 -1.1395703e-05 -1.6203517e-06 2.1294812e-05 -330.35816 0 944500 -330.35816 -330.35816 4.5250827e-08 1.8261276e-07 7.8694465e-08 -1.2555474e-07 -330.35816 0 944547 -330.35816 -330.35816 5.0511517e-10 1.4739831e-08 -1.0826222e-08 -2.3982632e-09 -330.35816 0 Loop time of 0.71126 on 1 procs for 704 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 = -330.357818286 -330.358163833 -330.358163833 Force two-norm initial, final = 0.294431 2.80025e-11 Force max component initial, final = 0.259626 1.82567e-11 Final line search alpha, max atom move = 1 1.82567e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60486 | 0.60486 | 0.60486 | 0.0 | 85.04 Neigh | 0.022801 | 0.022801 | 0.022801 | 0.0 | 3.21 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 2.78 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.11 Other | | 0.06293 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 944547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944547 -330.38095 -330.38095 -138.94599 19.368767 -137.4525 -298.75424 -330.38095 0 944600 -330.38167 -330.38167 -15.30757 -5.5776411 -7.3273089 -33.017759 -330.38167 0 944700 -330.38169 -330.38169 0.82516062 0.86704319 0.97492064 0.63351805 -330.38169 0 944800 -330.38169 -330.38169 -0.38393135 0.15354195 -0.72789509 -0.57744091 -330.38169 0 944900 -330.38169 -330.38169 0.37575998 0.38604484 0.52231045 0.21892465 -330.38169 0 945000 -330.38169 -330.38169 -0.047247897 -0.02016866 0.025111318 -0.14668635 -330.38169 0 945100 -330.38169 -330.38169 -0.0071944805 -0.0088012114 -0.004198324 -0.008583906 -330.38169 0 945200 -330.38169 -330.38169 -0.011110891 -0.023153793 -0.011316684 0.0011378033 -330.38169 0 945300 -330.38169 -330.38169 -0.00014472412 -0.00020592131 -0.00019955928 -2.8691773e-05 -330.38169 0 945400 -330.38169 -330.38169 -3.1704948e-07 -3.9721245e-07 -2.3223942e-06 1.7684582e-06 -330.38169 0 945484 -330.38169 -330.38169 -1.7531142e-08 4.3506704e-10 -2.105181e-08 -3.1976683e-08 -330.38169 0 Loop time of 1.22466 on 1 procs for 937 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380952469 -330.381689277 -330.381689277 Force two-norm initial, final = 0.419299 4.79266e-11 Force max component initial, final = 0.370035 3.96081e-11 Final line search alpha, max atom move = 1 3.96081e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98266 | 0.98266 | 0.98266 | 0.0 | 80.24 Neigh | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.21 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 2.71 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.08 Other | | 0.1805 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 945484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945484 -330.41118 -330.41118 -151.1076 91.80104 -177.16195 -367.96188 -330.41118 0 945500 -330.41213 -330.41213 15.837454 37.91782 -3.3139327 12.908476 -330.41213 0 945600 -330.41233 -330.41233 -3.9616851 -2.6044264 0.2548243 -9.5354533 -330.41233 0 945700 -330.41234 -330.41234 0.97964824 0.61409445 0.55723657 1.7676137 -330.41234 0 945800 -330.41234 -330.41234 0.030270522 -0.080551043 0.064471182 0.10689143 -330.41234 0 945900 -330.41234 -330.41234 0.025830412 0.30884092 -0.11391553 -0.11743415 -330.41234 0 945955 -330.41234 -330.41234 0.0038817589 0.013541358 0.006774794 -0.0086708754 -330.41234 0 Loop time of 0.49993 on 1 procs for 471 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411177013 -330.412335374 -330.412335374 Force two-norm initial, final = 0.531673 2.49261e-05 Force max component initial, final = 0.455699 1.6765e-05 Final line search alpha, max atom move = 1 1.6765e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37316 | 0.37316 | 0.37316 | 0.0 | 74.64 Neigh | 0.04099 | 0.04099 | 0.04099 | 0.0 | 8.20 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 2.92 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.07054 | | | 14.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 945955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945955 -330.44509 -330.44509 -160.37234 144.74055 -212.93796 -412.91962 -330.44509 0 946000 -330.44651 -330.44651 52.308525 66.20919 7.5136722 83.202712 -330.44651 0 946100 -330.4466 -330.4466 1.2174737 1.1303299 1.4024239 1.1196672 -330.4466 0 946200 -330.4466 -330.4466 -0.0088943575 -0.2193372 0.10119308 0.091461048 -330.4466 0 946300 -330.4466 -330.4466 -0.045200357 -0.051792802 -0.029732014 -0.054076256 -330.4466 0 946400 -330.4466 -330.4466 -1.5829051e-07 -1.3806132e-06 4.6907051e-06 -3.7849635e-06 -330.4466 0 946500 -330.4466 -330.4466 -1.391704e-08 9.9178642e-08 -4.7053995e-08 -9.3875767e-08 -330.4466 0 946581 -330.4466 -330.4466 5.7938541e-10 -2.7283553e-10 -5.3709478e-09 7.3819396e-09 -330.4466 0 Loop time of 0.885124 on 1 procs for 626 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445092019 -330.446601931 -330.446601931 Force two-norm initial, final = 0.616469 1.17181e-11 Force max component initial, final = 0.511308 9.1422e-12 Final line search alpha, max atom move = 1 9.1422e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74182 | 0.74182 | 0.74182 | 0.0 | 83.81 Neigh | 0.039947 | 0.039947 | 0.039947 | 0.0 | 4.51 Comm | 0.018217 | 0.018217 | 0.018217 | 0.0 | 2.06 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.08428 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946581 -330.47858 -330.47858 -157.6965 178.07467 -240.97867 -410.18551 -330.47858 0 946600 -330.47984 -330.47984 -43.82753 -174.59409 69.558686 -26.447191 -330.47984 0 946700 -330.48014 -330.48014 -0.5479477 -0.60407743 -1.5702412 0.53047557 -330.48014 0 946800 -330.48014 -330.48014 -0.89754695 -0.79022242 -2.3176206 0.41520216 -330.48014 0 946900 -330.48014 -330.48014 -0.46446298 -0.61694064 -0.036262045 -0.74018625 -330.48014 0 947000 -330.48014 -330.48014 -0.15505851 0.11122061 -0.053018927 -0.52337721 -330.48014 0 947100 -330.48014 -330.48014 0.014076364 0.038410861 -0.036778824 0.040597056 -330.48014 0 947200 -330.48014 -330.48014 0.013420504 -0.0090113171 0.010656184 0.038616644 -330.48014 0 947300 -330.48014 -330.48014 0.00063325146 0.0012831948 0.00086612116 -0.00024956155 -330.48014 0 947374 -330.48014 -330.48014 1.9892196e-08 -1.1288783e-06 1.1128801e-06 7.5674797e-08 -330.48014 0 Loop time of 0.834765 on 1 procs for 793 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478578743 -330.480143773 -330.480143773 Force two-norm initial, final = 0.641659 1.97371e-09 Force max component initial, final = 0.507848 1.39699e-09 Final line search alpha, max atom move = 1 1.39699e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72076 | 0.72076 | 0.72076 | 0.0 | 86.34 Neigh | 0.040395 | 0.040395 | 0.040395 | 0.0 | 4.84 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.22 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.05423 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 75 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 : 947374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947374 -330.50609 -330.50609 -125.95248 205.18875 -254.74209 -328.3041 -330.50609 0 947400 -330.50703 -330.50703 -22.639163 -0.5511694 -26.745784 -40.620537 -330.50703 0 947500 -330.50719 -330.50719 2.6607137 -0.079332796 1.7192164 6.3422573 -330.50719 0 947600 -330.50719 -330.50719 -0.81983517 -1.0709354 0.26580505 -1.6543752 -330.50719 0 947700 -330.50719 -330.50719 -0.62018847 -0.72766899 0.091147041 -1.2240435 -330.50719 0 947800 -330.50719 -330.50719 0.043565225 -0.036498558 0.039812372 0.12738186 -330.50719 0 947900 -330.50719 -330.50719 0.20846229 0.082207648 0.29375341 0.24942583 -330.50719 0 948000 -330.50719 -330.50719 0.066798227 0.030545977 0.097152617 0.072696088 -330.50719 0 948100 -330.50719 -330.50719 -0.015447094 -0.01984467 -0.01416138 -0.012335232 -330.50719 0 948200 -330.50719 -330.50719 -2.3157691e-05 -3.4765198e-05 -2.8593838e-05 -6.1140378e-06 -330.50719 0 948227 -330.50719 -330.50719 8.0951106e-06 -0.00018240247 0.00019661168 1.0076126e-05 -330.50719 0 Loop time of 0.645325 on 1 procs for 853 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.50608745 -330.507191869 -330.507191869 Force two-norm initial, final = 0.582659 3.40204e-07 Force max component initial, final = 0.40641 2.43412e-07 Final line search alpha, max atom move = 1 2.43412e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53679 | 0.53679 | 0.53679 | 0.0 | 83.18 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 4.60 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 3.04 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.05831 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 948227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948227 -330.52046 -330.52046 -59.546933 229.46831 -250.64255 -157.46655 -330.52046 0 948300 -330.52083 -330.52083 0.045515321 -0.13594471 2.2406147 -1.968124 -330.52083 0 948400 -330.52084 -330.52084 0.080513199 -0.028538126 0.41671035 -0.14663263 -330.52084 0 948500 -330.52084 -330.52084 0.99839494 0.58452904 0.9237994 1.4868564 -330.52084 0 948600 -330.52084 -330.52084 0.019717131 0.025633982 0.030329165 0.0031882456 -330.52084 0 948700 -330.52084 -330.52084 4.1553525e-05 -0.00076315796 0.00025624227 0.00063157626 -330.52084 0 948800 -330.52084 -330.52084 2.4097882e-07 2.1306125e-06 -1.9255495e-06 5.178735e-07 -330.52084 0 948900 -330.52084 -330.52084 -2.609624e-08 -4.647846e-08 -1.0937573e-09 -3.0716504e-08 -330.52084 0 948901 -330.52084 -330.52084 1.244057e-08 1.8911445e-10 2.7877064e-08 9.2555329e-09 -330.52084 0 Loop time of 0.506042 on 1 procs for 674 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52046441 -330.520843746 -330.520843746 Force two-norm initial, final = 0.466556 4.26081e-11 Force max component initial, final = 0.310233 3.4513e-11 Final line search alpha, max atom move = 1 3.4513e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40741 | 0.40741 | 0.40741 | 0.0 | 80.51 Neigh | 0.037415 | 0.037415 | 0.037415 | 0.0 | 7.39 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 3.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.11 Other | | 0.04519 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 948901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948901 -330.5146 -330.5146 25.306633 243.04566 -235.08311 67.95735 -330.5146 0 949000 -330.51479 -330.51479 4.2260745 1.8176366 7.5037514 3.3568355 -330.51479 0 949100 -330.51479 -330.51479 -0.70361846 -3.3039123 3.8568958 -2.6638389 -330.51479 0 949200 -330.51479 -330.51479 -0.044632504 -1.2598071 0.031576544 1.094333 -330.51479 0 949300 -330.51479 -330.51479 0.10962961 -0.87365367 1.2604448 -0.057902291 -330.51479 0 949400 -330.51479 -330.51479 -0.093626701 -0.099358497 -0.12604477 -0.055476832 -330.51479 0 949500 -330.51479 -330.51479 -0.077561908 -0.083279527 -0.098372641 -0.051033555 -330.51479 0 949600 -330.51479 -330.51479 -0.053324265 0.012987784 -0.073228222 -0.099732358 -330.51479 0 949663 -330.51479 -330.51479 0.0086393969 0.025204564 -0.0044838404 0.0051974669 -330.51479 0 Loop time of 0.708735 on 1 procs for 762 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514604523 -330.514793035 -330.514793035 Force two-norm initial, final = 0.427937 3.51079e-05 Force max component initial, final = 0.300812 3.11861e-05 Final line search alpha, max atom move = 1 3.11861e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61713 | 0.61713 | 0.61713 | 0.0 | 87.07 Neigh | 0.0078728 | 0.0078728 | 0.0078728 | 0.0 | 1.11 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.36 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.11 Other | | 0.06608 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 949663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949663 -330.48211 -330.48211 194.15228 302.46115 -208.20354 488.19924 -330.48211 0 949700 -330.48413 -330.48413 -20.049063 -29.997975 -4.3884276 -25.760788 -330.48413 0 949800 -330.48429 -330.48429 -5.8387967 -0.7870423 -11.638804 -5.0905437 -330.48429 0 949900 -330.48429 -330.48429 4.4061936 0.30616998 6.1056484 6.8067624 -330.48429 0 950000 -330.48429 -330.48429 0.021019853 -0.0094362126 0.079311016 -0.0068152458 -330.48429 0 950052 -330.48429 -330.48429 0.0080008008 -0.0049844251 0.0015630399 0.027423788 -330.48429 0 Loop time of 0.311421 on 1 procs for 389 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 = -330.482111598 -330.48429344 -330.48429344 Force two-norm initial, final = 0.775497 3.48404e-05 Force max component initial, final = 0.604248 3.39369e-05 Final line search alpha, max atom move = 1 3.39369e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24462 | 0.24462 | 0.24462 | 0.0 | 78.55 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 9.05 Comm | 0.010535 | 0.010535 | 0.010535 | 0.0 | 3.38 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.11 Other | | 0.02766 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 950052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950052 -330.4196 -330.4196 402.68226 356.20658 -168.23024 1020.0705 -330.4196 0 950100 -330.42695 -330.42695 -6.9954717 -13.796787 -8.5991744 1.409546 -330.42695 0 950200 -330.42723 -330.42723 -15.04174 -14.843116 -11.297746 -18.984359 -330.42723 0 950300 -330.42724 -330.42724 -0.22560717 -0.14486349 0.22731395 -0.75927198 -330.42724 0 950400 -330.42724 -330.42724 -0.25732613 0.20896897 -0.20022227 -0.78072509 -330.42724 0 950500 -330.42724 -330.42724 -0.00013181121 0.0025933215 0.0049714051 -0.0079601603 -330.42724 0 950600 -330.42724 -330.42724 -4.6388405e-06 0.00011976957 -0.00015297828 1.9292191e-05 -330.42724 0 950700 -330.42724 -330.42724 9.7870323e-09 2.1615717e-08 1.3350498e-08 -5.6051173e-09 -330.42724 0 950800 -330.42724 -330.42724 -1.3278664e-08 -3.0860235e-08 -3.2445487e-08 2.3469731e-08 -330.42724 0 950869 -330.42724 -330.42724 6.1611202e-10 7.9760493e-10 5.3214084e-09 -4.2706772e-09 -330.42724 0 Loop time of 0.619028 on 1 procs for 817 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 = -330.419597109 -330.427236853 -330.427236853 Force two-norm initial, final = 1.39874 1.01299e-11 Force max component initial, final = 1.26274 6.5915e-12 Final line search alpha, max atom move = 1 6.5915e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51081 | 0.51081 | 0.51081 | 0.0 | 82.52 Neigh | 0.029382 | 0.029382 | 0.029382 | 0.0 | 4.75 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 3.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.13 Other | | 0.05816 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 950869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950869 -330.33624 -330.33624 500.59253 302.41638 -121.62955 1320.9908 -330.33624 0 950900 -330.34767 -330.34767 19.163132 -32.03158 103.16661 -13.645634 -330.34767 0 951000 -330.3482 -330.3482 -2.9755375 -4.553883 -4.776981 0.40425138 -330.3482 0 951100 -330.3482 -330.3482 1.0593427 0.94931256 0.78414313 1.4445724 -330.3482 0 951200 -330.3482 -330.3482 0.562983 -0.50974978 0.61889562 1.5798032 -330.3482 0 951300 -330.3482 -330.3482 0.28050366 0.62071053 0.24843612 -0.027635676 -330.3482 0 951400 -330.3482 -330.3482 0.13580397 0.20936212 0.15944644 0.038603349 -330.3482 0 951500 -330.3482 -330.3482 0.105975 0.17460213 0.16668048 -0.023357605 -330.3482 0 951600 -330.3482 -330.3482 0.35317789 0.36708492 0.33301172 0.35943703 -330.3482 0 951625 -330.3482 -330.3482 -0.010426127 -0.0074988865 -0.0053551964 -0.018424298 -330.3482 0 Loop time of 0.570441 on 1 procs for 756 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 = -330.336244255 -330.348202718 -330.348202718 Force two-norm initial, final = 1.74592 5.59909e-05 Force max component initial, final = 1.63572 2.2806e-05 Final line search alpha, max atom move = 1 2.2806e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.469 | 0.469 | 0.469 | 0.0 | 82.22 Neigh | 0.034418 | 0.034418 | 0.034418 | 0.0 | 6.03 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 3.04 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.04885 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951625 -330.24088 -330.24088 532.40419 214.7708 -76.444406 1458.8862 -330.24088 0 951700 -330.25478 -330.25478 24.360019 41.981366 29.760278 1.3384128 -330.25478 0 951800 -330.25493 -330.25493 0.27664489 4.5134237 0.76842933 -4.4519184 -330.25493 0 951900 -330.25494 -330.25494 -0.00018895463 0.062403093 0.21100207 -0.27397203 -330.25494 0 952000 -330.25494 -330.25494 -0.20744362 -0.18991276 -0.26688968 -0.1655284 -330.25494 0 952100 -330.25494 -330.25494 0.00036579115 -0.0054918767 0.0065672194 2.2030742e-05 -330.25494 0 952145 -330.25494 -330.25494 -0.00023521436 -0.0002445289 -0.00027342199 -0.00018769218 -330.25494 0 Loop time of 0.387809 on 1 procs for 520 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 = -330.240879531 -330.254937613 -330.254937613 Force two-norm initial, final = 1.89802 5.58098e-07 Force max component initial, final = 1.80709 3.38854e-07 Final line search alpha, max atom move = 1 3.38854e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 77.84 Neigh | 0.037683 | 0.037683 | 0.037683 | 0.0 | 9.72 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.41 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.12 Other | | 0.0345 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 952145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952145 -330.14071 -330.14071 539.38253 142.48506 -33.292834 1508.9554 -330.14071 0 952200 -330.155 -330.155 -12.958372 -30.92556 7.5998598 -15.549416 -330.155 0 952300 -330.15527 -330.15527 5.0040901 3.9137883 6.2752091 4.8232729 -330.15527 0 952400 -330.15527 -330.15527 -0.30326048 -0.34621568 -0.71894987 0.15538411 -330.15527 0 952500 -330.15527 -330.15527 -0.25098107 -0.29645075 -0.46949249 0.013000036 -330.15527 0 952600 -330.15527 -330.15527 0.22851755 -0.31032361 1.2920014 -0.29612514 -330.15527 0 952700 -330.15527 -330.15527 0.00019322903 0.00067736403 0.0003206658 -0.00041834273 -330.15527 0 952800 -330.15527 -330.15527 4.5885354e-06 -2.6680315e-05 4.2626387e-05 -2.1804663e-06 -330.15527 0 952869 -330.15527 -330.15527 -8.2261961e-08 -1.0555914e-06 8.6100569e-07 -5.2200171e-08 -330.15527 0 Loop time of 0.548435 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140714699 -330.155269509 -330.155269509 Force two-norm initial, final = 1.94967 1.77772e-09 Force max component initial, final = 1.8698 1.30884e-09 Final line search alpha, max atom move = 1 1.30884e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44215 | 0.44215 | 0.44215 | 0.0 | 80.62 Neigh | 0.037337 | 0.037337 | 0.037337 | 0.0 | 6.81 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 3.26 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.12 Other | | 0.05027 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 952869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952869 -330.04235 -330.04235 534.58736 98.217561 4.7571803 1500.7873 -330.04235 0 952900 -330.05549 -330.05549 -227.6643 -383.70753 -174.12407 -125.16131 -330.05549 0 953000 -330.05621 -330.05621 3.4607564 -27.751085 -8.9760279 47.109382 -330.05621 0 953100 -330.05625 -330.05625 3.0482662 3.8652843 2.1317984 3.147716 -330.05625 0 953200 -330.05625 -330.05625 -0.55785967 -1.3307261 -0.41013102 0.067278088 -330.05625 0 953300 -330.05625 -330.05625 -0.0080711654 -0.028532031 0.018364873 -0.014046337 -330.05625 0 953400 -330.05625 -330.05625 -0.0017463249 -0.0017642283 0.0047115152 -0.0081862615 -330.05625 0 953500 -330.05625 -330.05625 -0.0069743496 -0.011301059 -0.0013357456 -0.0082862446 -330.05625 0 953600 -330.05625 -330.05625 -8.5423958e-05 -0.00024316554 5.9141986e-05 -7.2248324e-05 -330.05625 0 953674 -330.05625 -330.05625 -4.8790445e-09 1.0577984e-06 -1.8460867e-06 7.7365122e-07 -330.05625 0 Loop time of 0.6454 on 1 procs for 805 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042346404 -330.05625184 -330.05625184 Force two-norm initial, final = 1.93352 2.86425e-09 Force max component initial, final = 1.8604 2.28939e-09 Final line search alpha, max atom move = 1 2.28939e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50707 | 0.50707 | 0.50707 | 0.0 | 78.57 Neigh | 0.051203 | 0.051203 | 0.051203 | 0.0 | 7.93 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 3.16 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Other | | 0.06583 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 149 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953674 -329.95084 -329.95084 510.20528 64.547886 28.805077 1437.2629 -329.95084 0 953700 -329.96241 -329.96241 -120.27884 1.7488795 -208.48851 -154.09689 -329.96241 0 953800 -329.96316 -329.96316 -0.33435139 31.043999 -6.3510519 -25.696002 -329.96316 0 953900 -329.96318 -329.96318 -0.91898495 -2.7992613 -1.9082314 1.9505379 -329.96318 0 954000 -329.96318 -329.96318 -1.602842 0.42917247 -1.8206953 -3.4170032 -329.96318 0 954100 -329.96318 -329.96318 0.23041133 0.081326878 0.11204049 0.49786662 -329.96318 0 954200 -329.96318 -329.96318 0.25559309 0.16327272 0.0037323361 0.59977422 -329.96318 0 954300 -329.96318 -329.96318 0.028314375 0.063611017 0.10843792 -0.08710581 -329.96318 0 954400 -329.96318 -329.96318 0.020277591 -0.1010602 0.11929935 0.042593623 -329.96318 0 954500 -329.96318 -329.96318 0.00016207673 -0.0001536567 -0.00048847602 0.0011283629 -329.96318 0 954600 -329.96318 -329.96318 0.00013402065 0.00013386254 0.00015806315 0.00011013625 -329.96318 0 954700 -329.96318 -329.96318 6.1145901e-07 4.2552294e-07 4.5020585e-07 9.5864824e-07 -329.96318 0 954800 -329.96318 -329.96318 4.0354114e-07 4.0088281e-07 5.0727488e-07 3.0246574e-07 -329.96318 0 954865 -329.96318 -329.96318 -2.1481102e-08 -3.4419395e-08 -2.38916e-08 -6.1323118e-09 -329.96318 0 Loop time of 0.918688 on 1 procs for 1191 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 = -329.950843382 -329.963179479 -329.963179479 Force two-norm initial, final = 1.84887 5.27892e-11 Force max component initial, final = 1.78237 4.27094e-11 Final line search alpha, max atom move = 1 4.27094e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75469 | 0.75469 | 0.75469 | 0.0 | 82.15 Neigh | 0.04285 | 0.04285 | 0.04285 | 0.0 | 4.66 Comm | 0.028179 | 0.028179 | 0.028179 | 0.0 | 3.07 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.12 Other | | 0.09165 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954865 -329.86866 -329.86866 460.32413 22.928588 35.152132 1322.8917 -329.86866 0 954900 -329.87845 -329.87845 2.8074551 0.86494827 1.448053 6.1093642 -329.87845 0 955000 -329.87883 -329.87883 -1.1309267 -8.3637014 5.8448903 -0.87396896 -329.87883 0 955100 -329.87883 -329.87883 0.21302169 0.17079944 0.098030257 0.37023537 -329.87883 0 955200 -329.87883 -329.87883 -0.26026974 0.033328047 -1.0367507 0.22261343 -329.87883 0 955300 -329.87883 -329.87883 0.0064594135 0.0090672964 0.0051531791 0.005157765 -329.87883 0 955400 -329.87883 -329.87883 3.2813125e-05 4.3702042e-05 6.3183219e-05 -8.4458852e-06 -329.87883 0 955500 -329.87883 -329.87883 2.6940986e-09 1.2519908e-06 -2.493128e-07 -9.9459565e-07 -329.87883 0 955600 -329.87883 -329.87883 -7.6287385e-08 2.4869996e-07 3.0218e-07 -7.7974212e-07 -329.87883 0 955653 -329.87883 -329.87883 8.6653846e-08 1.1664497e-07 3.6508651e-09 1.3966571e-07 -329.87883 0 Loop time of 0.62142 on 1 procs for 788 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 = -329.868662654 -329.878832725 -329.878832725 Force two-norm initial, final = 1.69975 2.26119e-10 Force max component initial, final = 1.64119 1.73245e-10 Final line search alpha, max atom move = 1 1.73245e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50354 | 0.50354 | 0.50354 | 0.0 | 81.03 Neigh | 0.042024 | 0.042024 | 0.042024 | 0.0 | 6.76 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 3.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.12 Other | | 0.05617 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 955653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955653 -329.88556 -329.88556 -35.559445 -13.516771 14.906547 -108.06811 -329.88556 0 955700 -329.88563 -329.88563 4.3323918 5.5592092 0.53638766 6.9015784 -329.88563 0 955800 -329.88563 -329.88563 -0.32327001 -0.22206176 0.27301834 -1.0207666 -329.88563 0 955900 -329.88563 -329.88563 -0.15555394 -0.06327867 -0.093244252 -0.31013889 -329.88563 0 956000 -329.88563 -329.88563 -0.056490368 -0.033763275 -0.042008086 -0.093699744 -329.88563 0 956100 -329.88563 -329.88563 -0.0006618761 -4.9586809e-05 -0.00056101889 -0.0013750226 -329.88563 0 956200 -329.88563 -329.88563 0.00010179952 -3.8798763e-05 0.00019554832 0.00014864901 -329.88563 0 956278 -329.88563 -329.88563 -9.7296021e-07 -9.2334317e-07 -1.3910271e-06 -6.0451036e-07 -329.88563 0 Loop time of 0.469566 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885561881 -329.885630831 -329.885630831 Force two-norm initial, final = 0.140438 3.81047e-09 Force max component initial, final = 0.13412 1.72627e-09 Final line search alpha, max atom move = 1 1.72627e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40137 | 0.40137 | 0.40137 | 0.0 | 85.48 Neigh | 0.0073895 | 0.0073895 | 0.0073895 | 0.0 | 1.57 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 3.01 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.12 Other | | 0.04598 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 956278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956278 -329.80299 -329.80299 397.73315 -19.442558 38.033255 1174.6088 -329.80299 0 956300 -329.81039 -329.81039 -76.993187 -3.9975091 -146.44688 -80.535171 -329.81039 0 956400 -329.81086 -329.81086 2.467679 0.58914626 5.9087751 0.90511579 -329.81086 0 956500 -329.81088 -329.81088 0.20793278 0.26146777 -0.086547071 0.44887764 -329.81088 0 956600 -329.81088 -329.81088 0.5962098 -0.0012509413 0.86019083 0.92968953 -329.81088 0 956700 -329.81088 -329.81088 -0.10397091 -0.055881624 -0.15619304 -0.099838047 -329.81088 0 956800 -329.81088 -329.81088 -0.00010050672 -0.00025467305 -0.00028260541 0.00023575829 -329.81088 0 956849 -329.81088 -329.81088 -9.7886779e-05 -0.00020017872 2.5904064e-05 -0.00011938568 -329.81088 0 Loop time of 0.476068 on 1 procs for 571 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 = -329.802985509 -329.810878271 -329.810878271 Force two-norm initial, final = 1.50889 2.9505e-07 Force max component initial, final = 1.45772 2.48549e-07 Final line search alpha, max atom move = 1 2.48549e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37194 | 0.37194 | 0.37194 | 0.0 | 78.13 Neigh | 0.045196 | 0.045196 | 0.045196 | 0.0 | 9.49 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 3.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.12 Other | | 0.04234 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 956849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956849 -329.74004 -329.74004 333.3634 -48.100265 34.59288 1013.5976 -329.74004 0 956900 -329.74574 -329.74574 -0.7606055 -32.650467 -36.806576 67.175226 -329.74574 0 957000 -329.74585 -329.74585 -2.4045641 -3.3997027 -0.62797674 -3.186013 -329.74585 0 957100 -329.74585 -329.74585 0.71364402 -0.42694768 -0.197531 2.7654107 -329.74585 0 957200 -329.74585 -329.74585 -0.30463157 -0.075967922 -0.52868268 -0.3092441 -329.74585 0 957300 -329.74585 -329.74585 -0.072687528 -0.071447499 -0.052750792 -0.093864294 -329.74585 0 957400 -329.74585 -329.74585 0.030012813 0.032252228 0.043413611 0.014372601 -329.74585 0 957500 -329.74585 -329.74585 3.7074413e-05 -0.00060759091 -0.0046294857 0.0053482999 -329.74585 0 957600 -329.74585 -329.74585 2.4655354e-05 0.0017932036 -0.00073508789 -0.00098414964 -329.74585 0 957700 -329.74585 -329.74585 -1.253426e-07 -1.8486647e-07 -1.651569e-08 -1.7464564e-07 -329.74585 0 957738 -329.74585 -329.74585 -7.3878064e-07 -8.835723e-07 -4.3764112e-07 -8.9512849e-07 -329.74585 0 Loop time of 0.79878 on 1 procs for 889 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 = -329.740041066 -329.745848622 -329.745848622 Force two-norm initial, final = 1.30301 1.65885e-09 Force max component initial, final = 1.25831 1.11112e-09 Final line search alpha, max atom move = 1 1.11112e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65168 | 0.65168 | 0.65168 | 0.0 | 81.58 Neigh | 0.032126 | 0.032126 | 0.032126 | 0.0 | 4.02 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 3.51 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.08595 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 957738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957738 -329.68656 -329.68656 272.1306 -60.0145 31.307412 845.09887 -329.68656 0 957800 -329.69053 -329.69053 36.195784 38.049199 64.296983 6.241168 -329.69053 0 957900 -329.69058 -329.69058 -2.1637219 -3.0358336 -1.5811785 -1.8741536 -329.69058 0 958000 -329.69058 -329.69058 -0.86611879 -0.019855591 -1.4354202 -1.1430806 -329.69058 0 958100 -329.69058 -329.69058 -1.03371 3.1023298 -4.0778129 -2.1256469 -329.69058 0 958200 -329.69058 -329.69058 0.19882306 0.48607416 -0.045647071 0.15604208 -329.69058 0 958300 -329.69058 -329.69058 0.2144766 0.070566093 0.20033513 0.37252857 -329.69058 0 958400 -329.69058 -329.69058 0.063869946 0.20342795 -0.019554236 0.0077361183 -329.69058 0 958500 -329.69058 -329.69058 -0.042054635 -0.035647458 -0.048637388 -0.041879059 -329.69058 0 958600 -329.69058 -329.69058 -0.0046140589 0.0092414846 -0.0074986965 -0.015584965 -329.69058 0 958700 -329.69058 -329.69058 -0.00013564588 0.00019154457 -0.00081259671 0.00021411449 -329.69058 0 958800 -329.69058 -329.69058 -0.00016115939 -0.0001720413 -0.00014771521 -0.00016372166 -329.69058 0 958803 -329.69058 -329.69058 -2.6341248e-06 -2.3395538e-06 -1.4326846e-06 -4.130136e-06 -329.69058 0 Loop time of 0.817293 on 1 procs for 1065 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686560883 -329.69058015 -329.69058015 Force two-norm initial, final = 1.08777 2.50844e-08 Force max component initial, final = 1.04942 5.12825e-09 Final line search alpha, max atom move = 1 5.12825e-09 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68818 | 0.68818 | 0.68818 | 0.0 | 84.20 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 3.73 Comm | 0.023561 | 0.023561 | 0.023561 | 0.0 | 2.88 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.07384 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 61 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 : 958803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958803 -329.64267 -329.64267 215.56492 -54.63257 26.88504 674.44229 -329.64267 0 958900 -329.64523 -329.64523 -14.052004 -1.0478858 -34.42141 -6.6867166 -329.64523 0 959000 -329.64524 -329.64524 -0.26976002 1.0300776 -1.2405171 -0.59884052 -329.64524 0 959100 -329.64524 -329.64524 -0.35480895 -0.8084819 -0.37482147 0.11887653 -329.64524 0 959200 -329.64524 -329.64524 0.011921427 0.029506205 0.01132032 -0.005062244 -329.64524 0 959300 -329.64524 -329.64524 0.00015171735 0.0032056659 1.5366214e-05 -0.0027658801 -329.64524 0 959400 -329.64524 -329.64524 0.0048459337 -0.0017728449 0.0032780022 0.013032644 -329.64524 0 959500 -329.64524 -329.64524 -0.0012380878 -0.0011794254 -0.0012648797 -0.0012699581 -329.64524 0 959600 -329.64524 -329.64524 -2.4100923e-08 2.3638925e-07 -2.4691788e-07 -6.1774137e-08 -329.64524 0 959695 -329.64524 -329.64524 -1.5193663e-08 -2.616431e-08 -1.2464224e-08 -6.9524549e-09 -329.64524 0 Loop time of 0.707533 on 1 procs for 892 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 = -329.642669977 -329.645237392 -329.645237392 Force two-norm initial, final = 0.868807 4.06646e-11 Force max component initial, final = 0.837697 3.2507e-11 Final line search alpha, max atom move = 1 3.2507e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5942 | 0.5942 | 0.5942 | 0.0 | 83.98 Neigh | 0.021929 | 0.021929 | 0.021929 | 0.0 | 3.10 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 2.94 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.13 Other | | 0.06958 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 959695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959695 -329.60877 -329.60877 164.72777 -31.723106 20.43004 505.47638 -329.60877 0 959700 -329.60972 -329.60972 -82.415448 -74.759739 -232.32004 59.833435 -329.60972 0 959800 -329.61022 -329.61022 4.7253509 7.7024182 1.7686413 4.7049933 -329.61022 0 959900 -329.61023 -329.61023 -0.16713445 -1.0452248 -0.41236212 0.95618359 -329.61023 0 960000 -329.61023 -329.61023 0.0020505584 0.0032885081 -0.015095132 0.017958299 -329.61023 0 960100 -329.61023 -329.61023 -0.0020904512 -0.0019761401 -0.0017739808 -0.0025212326 -329.61023 0 960104 -329.61023 -329.61023 0.0011289621 0.0034297437 -0.00021982006 0.0001769628 -329.61023 0 Loop time of 0.323032 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 = -329.608772593 -329.610230803 -329.610230803 Force two-norm initial, final = 0.650463 4.56806e-06 Force max component initial, final = 0.627949 4.26162e-06 Final line search alpha, max atom move = 1 4.26162e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25453 | 0.25453 | 0.25453 | 0.0 | 78.79 Neigh | 0.028579 | 0.028579 | 0.028579 | 0.0 | 8.85 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 3.29 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.12 Other | | 0.02882 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960104 -329.58562 -329.58562 116.95847 -0.45836054 12.808039 338.52573 -329.58562 0 960200 -329.58628 -329.58628 -0.015092261 1.1389551 0.30969281 -1.4939247 -329.58628 0 960300 -329.58629 -329.58629 -1.1859136 -1.5628792 -0.83706976 -1.1577918 -329.58629 0 960400 -329.58629 -329.58629 -0.012416657 0.018455008 -0.053164604 -0.0025403741 -329.58629 0 960500 -329.58629 -329.58629 -0.0041461634 0.0031854532 -0.0063386644 -0.009285279 -329.58629 0 960566 -329.58629 -329.58629 -2.9153985e-07 1.0895286e-05 1.4660692e-05 -2.6430598e-05 -329.58629 0 Loop time of 0.353014 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585618503 -329.586288423 -329.586288423 Force two-norm initial, final = 0.434984 4.01308e-08 Force max component initial, final = 0.42061 3.2839e-08 Final line search alpha, max atom move = 1 3.2839e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29351 | 0.29351 | 0.29351 | 0.0 | 83.14 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 4.17 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 3.15 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.03318 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 960566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960566 -329.57407 -329.57407 62.803628 14.346759 5.4764638 168.58766 -329.57407 0 960600 -329.57424 -329.57424 -3.718248 -3.766049 -3.1857773 -4.2029176 -329.57424 0 960700 -329.57425 -329.57425 0.69198247 0.83218236 0.87826758 0.36549747 -329.57425 0 960800 -329.57425 -329.57425 -0.13293573 -0.12315702 -0.24160852 -0.034041647 -329.57425 0 960900 -329.57425 -329.57425 -0.17901426 0.066993478 -0.1683561 -0.43568017 -329.57425 0 961000 -329.57425 -329.57425 0.00067824161 -0.0054901681 0.00930206 -0.0017771671 -329.57425 0 961072 -329.57425 -329.57425 0.00025637234 -0.0010358146 0.00073539173 0.0010695399 -329.57425 0 Loop time of 0.368057 on 1 procs for 506 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 = -329.574069862 -329.57424963 -329.57424963 Force two-norm initial, final = 0.217795 2.16136e-06 Force max component initial, final = 0.209488 1.32902e-06 Final line search alpha, max atom move = 1 1.32902e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31183 | 0.31183 | 0.31183 | 0.0 | 84.72 Neigh | 0.0089595 | 0.0089595 | 0.0089595 | 0.0 | 2.43 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 3.02 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.12 Other | | 0.03563 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 26 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 : 961072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961072 -329.5746 -329.5746 -2.2966186 0.29476512 -1.3355122 -5.8491086 -329.5746 0 961100 -329.57462 -329.57462 -0.15297789 -0.27547518 -0.52981517 0.34635668 -329.57462 0 961200 -329.57462 -329.57462 -0.72879286 -1.3090435 -0.45085898 -0.42647608 -329.57462 0 961300 -329.57462 -329.57462 -0.30885721 0.17479057 0.089257665 -1.1906199 -329.57462 0 961400 -329.57462 -329.57462 -0.23808725 -0.43371343 -0.36014039 0.07959208 -329.57462 0 961500 -329.57462 -329.57462 0.024487768 0.27874359 -0.022525734 -0.18275455 -329.57462 0 961600 -329.57462 -329.57462 0.063291192 0.056843958 0.040429614 0.092600005 -329.57462 0 961700 -329.57462 -329.57462 -0.026632292 -0.039910523 -0.034316807 -0.0056695461 -329.57462 0 961800 -329.57462 -329.57462 -0.0026533337 -0.002315534 -0.0051938716 -0.00045059562 -329.57462 0 961870 -329.57462 -329.57462 -0.0040155932 -0.0059399568 -0.0021107022 -0.0039961207 -329.57462 0 Loop time of 0.589522 on 1 procs for 798 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 = -329.574602947 -329.574617029 -329.574617029 Force two-norm initial, final = 0.0173977 9.32359e-06 Force max component initial, final = 0.00726858 7.38145e-06 Final line search alpha, max atom move = 1 7.38145e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51029 | 0.51029 | 0.51029 | 0.0 | 86.56 Neigh | 0.0018752 | 0.0018752 | 0.0018752 | 0.0 | 0.32 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 2.95 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.14 Other | | 0.05892 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 961870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961870 -329.58719 -329.58719 -65.438129 -13.46152 -8.2651606 -174.58771 -329.58719 0 961900 -329.58738 -329.58738 -1.7683082 -11.200153 -3.7058558 9.6010837 -329.58738 0 962000 -329.58739 -329.58739 0.21754855 0.61196394 0.48191033 -0.44122861 -329.58739 0 962100 -329.58739 -329.58739 -0.439816 -0.39646669 -0.65949635 -0.26348497 -329.58739 0 962200 -329.58739 -329.58739 0.088355185 0.21602565 0.069710987 -0.020671083 -329.58739 0 962300 -329.58739 -329.58739 0.038424531 0.039844205 0.038964578 0.03646481 -329.58739 0 962400 -329.58739 -329.58739 0.00070363247 0.00069926188 0.00079185785 0.00061977769 -329.58739 0 962500 -329.58739 -329.58739 -5.109755e-08 -3.0724916e-07 1.5424538e-06 -1.3884973e-06 -329.58739 0 962576 -329.58739 -329.58739 1.552671e-08 2.8240332e-08 1.6430072e-09 1.6696792e-08 -329.58739 0 Loop time of 0.547716 on 1 procs for 706 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 = -329.587190576 -329.58738776 -329.58738776 Force two-norm initial, final = 0.225415 6.81724e-11 Force max component initial, final = 0.216957 3.50917e-11 Final line search alpha, max atom move = 1 3.50917e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46127 | 0.46127 | 0.46127 | 0.0 | 84.22 Neigh | 0.01425 | 0.01425 | 0.01425 | 0.0 | 2.60 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 3.07 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05455 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 962576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962576 -329.61138 -329.61138 -114.64421 0.92418786 -15.747395 -329.10943 -329.61138 0 962600 -329.61202 -329.61202 16.028844 -24.422462 22.345311 50.163684 -329.61202 0 962700 -329.61206 -329.61206 -0.94946533 1.9993632 -3.2645752 -1.583184 -329.61206 0 962800 -329.61206 -329.61206 -0.3748579 -0.59869768 -0.22069071 -0.30518532 -329.61206 0 962900 -329.61206 -329.61206 0.093433402 0.13048147 0.058158999 0.091659739 -329.61206 0 963000 -329.61206 -329.61206 0.0029214162 0.0026666591 0.0030497785 0.003047811 -329.61206 0 963100 -329.61206 -329.61206 1.0509998e-06 8.4650035e-07 2.4490746e-06 -1.4257537e-07 -329.61206 0 963200 -329.61206 -329.61206 -4.9468583e-08 -7.4036359e-08 -3.6906543e-08 -3.7462846e-08 -329.61206 0 963250 -329.61206 -329.61206 5.2818525e-10 2.6305334e-09 3.3158237e-10 -1.37756e-09 -329.61206 0 Loop time of 0.507789 on 1 procs for 674 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 = -329.611376594 -329.612057642 -329.612057642 Force two-norm initial, final = 0.423147 5.79715e-12 Force max component initial, final = 0.408952 3.26828e-12 Final line search alpha, max atom move = 1 3.26828e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42213 | 0.42213 | 0.42213 | 0.0 | 83.13 Neigh | 0.02116 | 0.02116 | 0.02116 | 0.0 | 4.17 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 3.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.12 Other | | 0.04763 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 963250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963250 -329.64641 -329.64641 -155.84635 29.997631 -23.248236 -474.28845 -329.64641 0 963300 -329.64781 -329.64781 9.0309732 15.70355 1.4284958 9.9608738 -329.64781 0 963400 -329.64784 -329.64784 1.6411397 1.3926675 1.889356 1.6413955 -329.64784 0 963500 -329.64784 -329.64784 -0.83929213 -0.29860666 -0.63214205 -1.5871277 -329.64784 0 963600 -329.64784 -329.64784 0.010380057 0.36702988 -0.38131363 0.045423917 -329.64784 0 963700 -329.64784 -329.64784 0.1082273 0.068467538 0.12979276 0.12642159 -329.64784 0 963800 -329.64784 -329.64784 0.0010663583 -0.00016185418 0.0015848993 0.0017760298 -329.64784 0 963900 -329.64784 -329.64784 1.5525697e-05 -3.0010522e-05 3.2396916e-05 4.4190698e-05 -329.64784 0 963950 -329.64784 -329.64784 -2.3620648e-06 7.328476e-06 -5.6564752e-06 -8.7581951e-06 -329.64784 0 Loop time of 0.547145 on 1 procs for 700 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 = -329.646405702 -329.647837218 -329.647837218 Force two-norm initial, final = 0.610758 1.64636e-08 Force max component initial, final = 0.589287 1.08822e-08 Final line search alpha, max atom move = 1 1.08822e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45317 | 0.45317 | 0.45317 | 0.0 | 82.82 Neigh | 0.022922 | 0.022922 | 0.022922 | 0.0 | 4.19 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 3.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05302 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 963950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963950 -329.69169 -329.69169 -199.55812 49.080328 -29.183089 -618.57159 -329.69169 0 964000 -329.69408 -329.69408 -3.3888138 -8.6173344 -10.440471 8.8913635 -329.69408 0 964100 -329.69416 -329.69416 -1.0428268 -0.84730248 -0.61353403 -1.667644 -329.69416 0 964200 -329.69416 -329.69416 -0.2905357 -0.36448591 -0.082805642 -0.42431555 -329.69416 0 964300 -329.69416 -329.69416 -0.065392996 -0.12909197 0.04060512 -0.10769214 -329.69416 0 964400 -329.69416 -329.69416 0.0022707423 0.0022825936 0.001793945 0.0027356884 -329.69416 0 964500 -329.69416 -329.69416 -1.9274213e-06 -7.2251447e-06 5.4220562e-06 -3.9791755e-06 -329.69416 0 964600 -329.69416 -329.69416 1.9880961e-07 3.7638419e-06 -9.9497016e-07 -2.172443e-06 -329.69416 0 964601 -329.69416 -329.69416 -9.3167057e-07 -8.5611685e-07 -9.8902789e-07 -9.4986695e-07 -329.69416 0 Loop time of 0.501877 on 1 procs for 651 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 = -329.691686677 -329.694163293 -329.694163293 Force two-norm initial, final = 0.797022 2.11689e-09 Force max component initial, final = 0.768439 1.22846e-09 Final line search alpha, max atom move = 1 1.22846e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41196 | 0.41196 | 0.41196 | 0.0 | 82.08 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 5.53 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 3.11 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.12 Other | | 0.04581 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 964601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964601 -329.7471 -329.7471 -249.02403 49.993699 -32.647018 -764.41877 -329.7471 0 964700 -329.75095 -329.75095 -0.28970681 -0.52138738 0.093772564 -0.44150561 -329.75095 0 964800 -329.75095 -329.75095 -0.096622647 -0.78838216 1.1217886 -0.62327435 -329.75095 0 964900 -329.75095 -329.75095 -0.040963923 -0.084953901 -0.098137498 0.06019963 -329.75095 0 965000 -329.75095 -329.75095 -5.2244701e-05 -0.00061562012 0.00069009497 -0.00023120895 -329.75095 0 965055 -329.75095 -329.75095 -0.00033513727 -0.00023573541 -0.00017325021 -0.00059642618 -329.75095 0 Loop time of 0.491018 on 1 procs for 454 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 = -329.747101136 -329.750952841 -329.750952841 Force two-norm initial, final = 0.983353 8.25754e-07 Force max component initial, final = 0.94944 7.40853e-07 Final line search alpha, max atom move = 1 7.40853e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36841 | 0.36841 | 0.36841 | 0.0 | 75.03 Neigh | 0.072938 | 0.072938 | 0.072938 | 0.0 | 14.85 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 2.54 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.03664 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 965055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965055 -329.81298 -329.81298 -302.2801 35.090012 -34.298465 -907.63184 -329.81298 0 965100 -329.81839 -329.81839 -1.461356 6.038007 -4.4275633 -5.9945116 -329.81839 0 965200 -329.81853 -329.81853 3.5724363 6.1137311 1.6853568 2.918221 -329.81853 0 965300 -329.81853 -329.81853 1.0858701 0.53132485 2.8995121 -0.17322655 -329.81853 0 965400 -329.81853 -329.81853 0.14478123 0.12551034 0.33376975 -0.024936403 -329.81853 0 965500 -329.81853 -329.81853 0.033494061 0.064733003 0.036717708 -0.00096852872 -329.81853 0 965600 -329.81853 -329.81853 7.426656e-05 0.00070901427 0.00021206853 -0.00069828312 -329.81853 0 965700 -329.81853 -329.81853 2.3349961e-05 -9.7382062e-05 9.1389162e-05 7.6042783e-05 -329.81853 0 965800 -329.81853 -329.81853 1.6213263e-06 2.6672454e-06 3.5664376e-07 1.8400898e-06 -329.81853 0 965900 -329.81853 -329.81853 9.6191502e-09 1.2637122e-09 3.2548145e-08 -4.954407e-09 -329.81853 0 965918 -329.81853 -329.81853 4.1576886e-09 7.4160928e-09 1.541791e-09 3.5151821e-09 -329.81853 0 Loop time of 0.842669 on 1 procs for 863 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 = -329.8129845 -329.81853107 -329.81853107 Force two-norm initial, final = 1.16541 1.47812e-11 Force max component initial, final = 1.12705 9.20486e-12 Final line search alpha, max atom move = 1 9.20486e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68867 | 0.68867 | 0.68867 | 0.0 | 81.72 Neigh | 0.034457 | 0.034457 | 0.034457 | 0.0 | 4.09 Comm | 0.022432 | 0.022432 | 0.022432 | 0.0 | 2.66 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.10 Other | | 0.09613 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 87 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 : 965918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965918 -329.88987 -329.88987 -354.77303 7.8758684 -35.476405 -1036.7186 -329.88987 0 966000 -329.89726 -329.89726 6.2038914 7.1622193 7.3026061 4.1468487 -329.89726 0 966100 -329.89731 -329.89731 -2.288311 -1.0540373 -0.26640015 -5.5444955 -329.89731 0 966200 -329.89731 -329.89731 -0.63913137 -0.21497574 -0.98712621 -0.71529217 -329.89731 0 966300 -329.89731 -329.89731 -0.019833533 0.11609942 -0.022387241 -0.15321278 -329.89731 0 966400 -329.89731 -329.89731 -0.00042259013 0.002082012 -0.0011978137 -0.0021519687 -329.89731 0 966500 -329.89731 -329.89731 -0.00077669663 0.0018463505 -0.0013617282 -0.0028147122 -329.89731 0 966600 -329.89731 -329.89731 -0.0019745477 -0.002841713 -0.0014610417 -0.0016208886 -329.89731 0 966700 -329.89731 -329.89731 -6.4138475e-07 -6.2148704e-07 -6.8072578e-07 -6.2194144e-07 -329.89731 0 966741 -329.89731 -329.89731 3.0978231e-09 3.8499293e-08 5.2148053e-08 -8.1353877e-08 -329.89731 0 Loop time of 0.673312 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889865533 -329.897310951 -329.897310951 Force two-norm initial, final = 1.33025 1.34354e-10 Force max component initial, final = 1.28696 1.01005e-10 Final line search alpha, max atom move = 1 1.01005e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54603 | 0.54603 | 0.54603 | 0.0 | 81.10 Neigh | 0.041229 | 0.041229 | 0.041229 | 0.0 | 6.12 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 3.22 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.12 Other | | 0.06345 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 966741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966741 -329.9778 -329.9778 -397.42883 -23.538215 -34.563524 -1134.1848 -329.9778 0 966800 -329.9869 -329.9869 -5.377785 -5.3914212 -3.2779509 -7.463983 -329.9869 0 966900 -329.98707 -329.98707 0.74951456 0.93774354 0.38460621 0.92619393 -329.98707 0 967000 -329.98708 -329.98708 -0.63702325 -0.30646713 -0.58380088 -1.0208017 -329.98708 0 967100 -329.98708 -329.98708 -0.27429855 -0.27706229 -0.24618884 -0.29964452 -329.98708 0 967200 -329.98708 -329.98708 0.00014560107 0.00024337563 -0.0021224718 0.0023158993 -329.98708 0 967300 -329.98708 -329.98708 -4.8372037e-05 -4.1562727e-05 -4.5726054e-05 -5.7827331e-05 -329.98708 0 967400 -329.98708 -329.98708 1.8142398e-09 3.9891415e-09 -1.045399e-08 1.1907568e-08 -329.98708 0 967500 -329.98708 -329.98708 -3.0843485e-08 6.0438718e-09 -3.4852272e-08 -6.3722054e-08 -329.98708 0 967552 -329.98708 -329.98708 3.0715445e-09 5.0591232e-10 1.0147546e-08 -1.4388247e-09 -329.98708 0 Loop time of 0.862082 on 1 procs for 811 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.977802933 -329.987076662 -329.987076662 Force two-norm initial, final = 1.45666 1.42726e-11 Force max component initial, final = 1.40748 1.25881e-11 Final line search alpha, max atom move = 1 1.25881e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70089 | 0.70089 | 0.70089 | 0.0 | 81.30 Neigh | 0.045427 | 0.045427 | 0.045427 | 0.0 | 5.27 Comm | 0.035065 | 0.035065 | 0.035065 | 0.0 | 4.07 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.07967 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 116 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 : 967552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967552 -330.07528 -330.07528 -420.68816 -49.586741 -25.785832 -1186.6919 -330.07528 0 967600 -330.08575 -330.08575 -22.246212 -12.944375 -23.423445 -30.370816 -330.08575 0 967700 -330.08597 -330.08597 -0.53372646 -0.41617234 -2.6664649 1.4814579 -330.08597 0 967800 -330.08597 -330.08597 -0.68662841 -0.62678122 -0.63668781 -0.79641621 -330.08597 0 967900 -330.08597 -330.08597 -0.45054486 -0.093551433 -0.7282079 -0.52987525 -330.08597 0 968000 -330.08597 -330.08597 0.0011862353 -0.0046558853 0.0065659864 0.0016486049 -330.08597 0 968100 -330.08597 -330.08597 6.1919874e-05 0.00030332777 -0.00047383859 0.00035627043 -330.08597 0 968200 -330.08597 -330.08597 1.6705978e-05 -3.56509e-05 3.1487393e-05 5.4281441e-05 -330.08597 0 968214 -330.08597 -330.08597 2.1768733e-05 2.3322631e-06 1.7930809e-05 4.5043127e-05 -330.08597 0 Loop time of 0.550702 on 1 procs for 662 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 = -330.075276126 -330.085972371 -330.085972371 Force two-norm initial, final = 1.527 6.50093e-08 Force max component initial, final = 1.47209 5.58868e-08 Final line search alpha, max atom move = 1 5.58868e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44581 | 0.44581 | 0.44581 | 0.0 | 80.95 Neigh | 0.035453 | 0.035453 | 0.035453 | 0.0 | 6.44 Comm | 0.017638 | 0.017638 | 0.017638 | 0.0 | 3.20 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.12 Other | | 0.05104 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968214 -330.17844 -330.17844 -422.17802 -71.080358 -4.6864216 -1190.7673 -330.17844 0 968300 -330.18981 -330.18981 -21.006367 -35.916016 2.4126988 -29.515785 -330.18981 0 968400 -330.18989 -330.18989 -2.7155258 0.12236275 -1.6756125 -6.5933276 -330.18989 0 968500 -330.18989 -330.18989 0.11845387 2.1062419 -0.49200485 -1.2588754 -330.18989 0 968600 -330.18989 -330.18989 0.13342175 -0.23933873 0.56381979 0.075784206 -330.18989 0 968700 -330.18989 -330.18989 0.066411145 0.19708309 -0.090904297 0.093054644 -330.18989 0 968800 -330.18989 -330.18989 0.039680428 -0.03039387 0.17425274 -0.024817588 -330.18989 0 968900 -330.18989 -330.18989 0.048142823 0.1372295 -0.039403883 0.046602855 -330.18989 0 969000 -330.18989 -330.18989 -0.00029298367 -0.015954969 0.020211018 -0.0051350002 -330.18989 0 969100 -330.18989 -330.18989 6.6653596e-06 -9.4203293e-06 3.737981e-05 -7.9634021e-06 -330.18989 0 969102 -330.18989 -330.18989 -1.5671265e-06 3.4812451e-05 -3.0430422e-06 -3.6470788e-05 -330.18989 0 Loop time of 1.215 on 1 procs for 888 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 = -330.178435791 -330.189894887 -330.189894887 Force two-norm initial, final = 1.53582 6.42783e-08 Force max component initial, final = 1.47659 4.52356e-08 Final line search alpha, max atom move = 1 4.52356e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 86.30 Neigh | 0.056761 | 0.056761 | 0.056761 | 0.0 | 4.67 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 2.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.08385 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969102 -330.28124 -330.28124 -403.45997 -96.738624 28.268845 -1141.9101 -330.28124 0 969200 -330.29252 -330.29252 -5.1984119 -13.484897 -4.9169219 2.8065834 -330.29252 0 969300 -330.29256 -330.29256 0.1431401 -0.12480774 0.14160316 0.4126249 -330.29256 0 969400 -330.29256 -330.29256 -0.10898129 0.080347949 -0.35059469 -0.056697127 -330.29256 0 969500 -330.29256 -330.29256 0.025281788 0.025555905 0.036004501 0.014284958 -330.29256 0 969557 -330.29256 -330.29256 0.0039538137 -0.00054366194 0.0016352846 0.010769819 -330.29256 0 Loop time of 0.736537 on 1 procs for 455 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281240121 -330.292564076 -330.292564076 Force two-norm initial, final = 1.47802 1.40645e-05 Force max component initial, final = 1.41549 1.33538e-05 Final line search alpha, max atom move = 1 1.33538e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59287 | 0.59287 | 0.59287 | 0.0 | 80.49 Neigh | 0.071343 | 0.071343 | 0.071343 | 0.0 | 9.69 Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 1.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.05825 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 113 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 : 969557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969557 -330.37603 -330.37603 -363.72943 -132.61719 67.904795 -1026.4759 -330.37603 0 969600 -330.38568 -330.38568 -0.091381681 -24.812682 4.3964861 20.142051 -330.38568 0 969700 -330.38604 -330.38604 0.13206185 15.990108 -16.861045 1.2671227 -330.38604 0 969800 -330.38604 -330.38604 -0.36936957 -0.97757398 0.29627646 -0.42681117 -330.38604 0 969900 -330.38604 -330.38604 0.22726973 -0.51901043 0.17984084 1.0209788 -330.38604 0 970000 -330.38604 -330.38604 -0.013318485 0.025472932 -0.054984167 -0.010444221 -330.38604 0 970100 -330.38604 -330.38604 0.00063608328 0.051737935 0.068402343 -0.11823203 -330.38604 0 970200 -330.38604 -330.38604 0.0043039366 -0.0057535488 0.014731723 0.0039336355 -330.38604 0 970300 -330.38604 -330.38604 -5.7291391e-07 -3.2975779e-05 -3.5213733e-05 6.647077e-05 -330.38604 0 970400 -330.38604 -330.38604 -1.6814193e-07 -1.9448365e-07 -1.0298e-07 -2.0696214e-07 -330.38604 0 970421 -330.38604 -330.38604 1.2310739e-09 1.2453315e-09 2.8698534e-09 -4.2196322e-10 -330.38604 0 Loop time of 0.752913 on 1 procs for 864 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 = -330.376033078 -330.386042363 -330.386042363 Force two-norm initial, final = 1.33864 7.658e-12 Force max component initial, final = 1.27198 3.55469e-12 Final line search alpha, max atom move = 1 3.55469e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60494 | 0.60494 | 0.60494 | 0.0 | 80.35 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 4.39 Comm | 0.031339 | 0.031339 | 0.031339 | 0.0 | 4.16 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.11 Other | | 0.0826 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 970421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970421 -330.45447 -330.45447 -293.37952 -169.50163 109.24656 -819.88349 -330.45447 0 970500 -330.46161 -330.46161 1.1230971 19.579781 -14.284392 -1.926097 -330.46161 0 970600 -330.46173 -330.46173 12.429132 8.6237871 6.5251556 22.138453 -330.46173 0 970700 -330.46173 -330.46173 0.86510461 0.53445392 1.3049745 0.75588544 -330.46173 0 970800 -330.46173 -330.46173 -0.0019895709 -0.0063489931 -0.0030035844 0.0033838648 -330.46173 0 970900 -330.46173 -330.46173 -0.003355473 -0.0096983819 0.0050549662 -0.0054230034 -330.46173 0 971000 -330.46173 -330.46173 2.1135708e-05 2.1922005e-05 2.0537461e-05 2.0947659e-05 -330.46173 0 971018 -330.46173 -330.46173 -2.6748116e-08 9.9577469e-07 -7.7680945e-07 -2.9920959e-07 -330.46173 0 Loop time of 0.501365 on 1 procs for 597 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 = -330.454469219 -330.461731761 -330.461731761 Force two-norm initial, final = 1.08981 3.65152e-09 Force max component initial, final = 1.01567 1.23318e-09 Final line search alpha, max atom move = 1 1.23318e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39169 | 0.39169 | 0.39169 | 0.0 | 78.13 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 9.87 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 3.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.04313 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971018 -330.50919 -330.50919 -178.47234 -181.32451 149.97835 -504.07087 -330.50919 0 971100 -330.51248 -330.51248 -2.605711 -1.4860723 -1.9053455 -4.4257153 -330.51248 0 971200 -330.51252 -330.51252 -1.3178045 2.4371515 -1.4113098 -4.9792553 -330.51252 0 971300 -330.51252 -330.51252 -2.0135551 -1.2450433 -1.1499849 -3.6456373 -330.51252 0 971400 -330.51253 -330.51253 0.30944835 -0.54954295 0.87773146 0.60015653 -330.51253 0 971500 -330.51253 -330.51253 0.72987722 1.0825988 0.59999459 0.5070383 -330.51253 0 971600 -330.51253 -330.51253 -0.11665219 -0.32308731 0.49965505 -0.52652431 -330.51253 0 971700 -330.51253 -330.51253 -0.38052274 -0.36606059 -0.79991877 0.024411138 -330.51253 0 971800 -330.51253 -330.51253 0.18504579 0.12641043 0.2558801 0.17284684 -330.51253 0 971818 -330.51253 -330.51253 0.024024358 0.023748055 0.028983361 0.019341659 -330.51253 0 Loop time of 0.621599 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509190217 -330.512525876 -330.512525876 Force two-norm initial, final = 0.716248 5.80422e-05 Force max component initial, final = 0.624288 3.58792e-05 Final line search alpha, max atom move = 1 3.58792e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50749 | 0.50749 | 0.50749 | 0.0 | 81.64 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 5.91 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.17 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.12 Other | | 0.05677 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971818 -330.53648 -330.53648 -60.377649 -179.28894 184.87293 -186.71694 -330.53648 0 971900 -330.53705 -330.53705 -14.527098 9.3048726 -23.671806 -29.21436 -330.53705 0 972000 -330.53706 -330.53706 -1.7199846 -0.70544534 -1.6180153 -2.8364932 -330.53706 0 972100 -330.53707 -330.53707 0.42329153 0.56951751 0.51141573 0.18894134 -330.53707 0 972200 -330.53707 -330.53707 0.094785812 0.092349581 0.10730245 0.084705401 -330.53707 0 972300 -330.53707 -330.53707 0.0016664964 0.00077298539 0.0023830292 0.0018434746 -330.53707 0 972400 -330.53707 -330.53707 -1.8678813e-06 2.1239974e-06 -4.1860291e-06 -3.5416121e-06 -330.53707 0 972500 -330.53707 -330.53707 2.2429956e-08 2.3831835e-08 3.432975e-08 9.1282824e-09 -330.53707 0 972532 -330.53707 -330.53707 -8.7168092e-09 -1.3599134e-08 -9.1578897e-09 -3.3934034e-09 -330.53707 0 Loop time of 0.525282 on 1 procs for 714 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 = -330.536479407 -330.537065163 -330.537065163 Force two-norm initial, final = 0.401673 2.12393e-11 Force max component initial, final = 0.231207 1.68418e-11 Final line search alpha, max atom move = 1 1.68418e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 83.29 Neigh | 0.021988 | 0.021988 | 0.021988 | 0.0 | 4.19 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 3.07 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.12 Other | | 0.04895 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 972532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972532 -330.53852 -330.53852 3.0658494 -202.73502 208.26773 3.6648416 -330.53852 0 972600 -330.53861 -330.53861 1.2645287 1.1577939 1.5164803 1.1193118 -330.53861 0 972700 -330.53861 -330.53861 -0.027784751 0.03832167 -0.065690033 -0.055985888 -330.53861 0 972800 -330.53861 -330.53861 -0.13842428 -0.14813512 -0.21140903 -0.055728685 -330.53861 0 972900 -330.53861 -330.53861 -0.49257441 -0.66980754 -0.21846776 -0.58944792 -330.53861 0 973000 -330.53861 -330.53861 -0.00030996972 -0.00055341545 -0.0015565875 0.0011800938 -330.53861 0 973100 -330.53861 -330.53861 2.0954716e-06 9.267608e-05 -7.2396942e-05 -1.3992723e-05 -330.53861 0 973200 -330.53861 -330.53861 6.5105834e-08 6.4326272e-08 6.0629713e-08 7.0361517e-08 -330.53861 0 973291 -330.53861 -330.53861 -1.1271444e-08 -1.2173884e-08 -1.0284179e-08 -1.1356269e-08 -330.53861 0 Loop time of 0.557322 on 1 procs for 759 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 = -330.538516848 -330.538614761 -330.538614761 Force two-norm initial, final = 0.360388 2.49203e-11 Force max component initial, final = 0.257878 1.5078e-11 Final line search alpha, max atom move = 1 1.5078e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48153 | 0.48153 | 0.48153 | 0.0 | 86.40 Neigh | 0.0061355 | 0.0061355 | 0.0061355 | 0.0 | 1.10 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.12 Other | | 0.05272 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 973291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973291 -330.52082 -330.52082 69.922174 -217.61844 235.19338 192.19158 -330.52082 0 973300 -330.52123 -330.52123 1.655048 -5.0121093 -8.438048 18.415301 -330.52123 0 973400 -330.52132 -330.52132 0.55926055 0.54430285 0.55011746 0.58336135 -330.52132 0 973500 -330.52132 -330.52132 0.2097078 0.20205548 0.41045402 0.016613911 -330.52132 0 973600 -330.52132 -330.52132 0.10012666 0.22302982 0.039912803 0.037437356 -330.52132 0 973700 -330.52132 -330.52132 0.010032347 -0.085525213 0.030018413 0.085603842 -330.52132 0 973796 -330.52132 -330.52132 -0.00063011152 -0.026937307 0.0084731221 0.01657385 -330.52132 0 Loop time of 0.38839 on 1 procs for 505 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 = -330.520823445 -330.521318857 -330.521318857 Force two-norm initial, final = 0.469027 4.07559e-05 Force max component initial, final = 0.291218 3.33669e-05 Final line search alpha, max atom move = 1 3.33669e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32747 | 0.32747 | 0.32747 | 0.0 | 84.31 Neigh | 0.012425 | 0.012425 | 0.012425 | 0.0 | 3.20 Comm | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.99 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03632 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 973796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973796 -330.48938 -330.48938 123.08922 -218.41961 247.11316 340.5741 -330.48938 0 973800 -330.48961 -330.48961 -116.16929 -215.75225 -193.80772 61.052105 -330.48961 0 973900 -330.49058 -330.49058 -2.3501585 -4.4554209 -3.2765082 0.68145352 -330.49058 0 974000 -330.49058 -330.49058 0.11840258 -0.14882961 -0.23434265 0.73837999 -330.49058 0 974100 -330.49058 -330.49058 -0.14399058 -0.14391247 0.079606592 -0.36766585 -330.49058 0 974200 -330.49058 -330.49058 -0.0042496175 0.09509028 -0.072092079 -0.035747054 -330.49058 0 974300 -330.49058 -330.49058 0.10471073 0.1343878 0.13877936 0.040965015 -330.49058 0 974400 -330.49058 -330.49058 -0.040497023 -0.017029903 -0.0768445 -0.027616668 -330.49058 0 974500 -330.49058 -330.49058 1.7486734e-05 0.00034334843 0.010441624 -0.010732512 -330.49058 0 974600 -330.49058 -330.49058 -1.0658609e-07 4.7242431e-07 1.8023598e-06 -2.5945424e-06 -330.49058 0 974700 -330.49058 -330.49058 -3.7637372e-07 -5.7981141e-07 -3.8988721e-07 -1.5942254e-07 -330.49058 0 974784 -330.49058 -330.49058 2.1472245e-09 7.2001427e-09 -1.2246661e-08 1.1488191e-08 -330.49058 0 Loop time of 1.30599 on 1 procs for 988 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.489382742 -330.490579518 -330.490579518 Force two-norm initial, final = 0.601699 2.39751e-11 Force max component initial, final = 0.421723 1.51627e-11 Final line search alpha, max atom move = 1 1.51627e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1644 | 1.1644 | 1.1644 | 0.0 | 89.16 Neigh | 0.019671 | 0.019671 | 0.019671 | 0.0 | 1.51 Comm | 0.038287 | 0.038287 | 0.038287 | 0.0 | 2.93 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.07 Other | | 0.08244 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 974784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974784 -330.451 -330.451 141.73917 -205.17748 231.7529 398.64209 -330.451 0 974800 -330.45238 -330.45238 25.830215 8.7004413 -21.123302 89.913505 -330.45238 0 974900 -330.4525 -330.4525 7.4105663 -0.72343411 9.4155306 13.539602 -330.4525 0 975000 -330.45251 -330.45251 -0.72009925 -0.52676989 -0.41441207 -1.2191158 -330.45251 0 975100 -330.45251 -330.45251 -0.0055178525 -0.044951611 -0.030968799 0.059366853 -330.45251 0 975198 -330.45251 -330.45251 -0.0077852048 -0.0088648756 0.0020558947 -0.016546633 -330.45251 0 Loop time of 0.427201 on 1 procs for 414 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 = -330.450996416 -330.452506152 -330.452506152 Force two-norm initial, final = 0.64357 6.22246e-05 Force max component initial, final = 0.49367 2.37138e-05 Final line search alpha, max atom move = 1 2.37138e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34214 | 0.34214 | 0.34214 | 0.0 | 80.09 Neigh | 0.038361 | 0.038361 | 0.038361 | 0.0 | 8.98 Comm | 0.011883 | 0.011883 | 0.011883 | 0.0 | 2.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.03428 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 975198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975198 -330.4113 -330.4113 139.4887 -171.44144 199.73923 390.16831 -330.4113 0 975200 -330.41145 -330.41145 -10.74301 20.464437 15.499571 -68.193037 -330.41145 0 975300 -330.41268 -330.41268 20.977927 17.449203 29.40303 16.081548 -330.41268 0 975400 -330.41269 -330.41269 -0.55808459 -0.96053989 0.396823 -1.1105369 -330.41269 0 975500 -330.41269 -330.41269 -0.041945991 0.028263726 -0.073278908 -0.080822792 -330.41269 0 975600 -330.41269 -330.41269 2.5538008e-05 0.00026217187 0.00050693896 -0.0006924968 -330.41269 0 975700 -330.41269 -330.41269 6.7756824e-08 -7.361684e-07 1.0103093e-06 -7.0870424e-08 -330.41269 0 975751 -330.41269 -330.41269 -2.348152e-09 -6.4662846e-09 3.3896796e-08 -3.4474968e-08 -330.41269 0 Loop time of 0.608935 on 1 procs for 553 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411296313 -330.412690527 -330.412690527 Force two-norm initial, final = 0.601919 1.57303e-10 Force max component initial, final = 0.483223 4.26921e-11 Final line search alpha, max atom move = 1 4.26921e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53 | 0.53 | 0.53 | 0.0 | 87.04 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 3.74 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.28 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.04158 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 975751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975751 -330.37482 -330.37482 129.40895 -110.90807 159.89968 339.23524 -330.37482 0 975800 -330.37584 -330.37584 -15.192722 -13.76068 -11.909741 -19.907745 -330.37584 0 975900 -330.37587 -330.37587 -0.16511033 0.037038533 -0.15434232 -0.37802722 -330.37587 0 976000 -330.37587 -330.37587 -0.29120715 -0.36112879 -0.47132288 -0.041169773 -330.37587 0 976100 -330.37587 -330.37587 -0.20793877 0.048214911 -0.40563675 -0.26639448 -330.37587 0 976200 -330.37587 -330.37587 -0.0036284616 -0.0029042202 -0.01474029 0.0067591251 -330.37587 0 976242 -330.37587 -330.37587 -4.5861884e-05 -0.00019114287 -0.00017967413 0.00023323135 -330.37587 0 Loop time of 0.622896 on 1 procs for 491 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374823468 -330.375867503 -330.375867503 Force two-norm initial, final = 0.501896 8.49827e-07 Force max component initial, final = 0.420183 2.88861e-07 Final line search alpha, max atom move = 1 2.88861e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5175 | 0.5175 | 0.5175 | 0.0 | 83.08 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 4.14 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 2.00 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.07 Other | | 0.0666 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 976242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976242 -330.34535 -330.34535 113.9313 -34.251477 116.04555 259.99981 -330.34535 0 976300 -330.34597 -330.34597 0.56415522 3.7097314 0.9473718 -2.9646375 -330.34597 0 976400 -330.34597 -330.34597 0.26445632 0.45268029 0.67895338 -0.33826471 -330.34597 0 976500 -330.34597 -330.34597 -0.55151075 -0.26489234 -0.63170551 -0.7579344 -330.34597 0 976600 -330.34597 -330.34597 0.052531839 0.064544824 0.044073941 0.048976752 -330.34597 0 976700 -330.34597 -330.34597 0.0013048629 0.00052098521 0.0024355313 0.00095807227 -330.34597 0 976800 -330.34597 -330.34597 4.7936381e-07 -3.0864031e-05 -1.695793e-06 3.3997915e-05 -330.34597 0 976900 -330.34597 -330.34597 3.4778559e-08 -7.2116402e-09 1.5820508e-08 9.5726809e-08 -330.34597 0 976908 -330.34597 -330.34597 7.0092553e-10 1.9126694e-09 1.5893566e-09 -1.3992493e-09 -330.34597 0 Loop time of 0.516212 on 1 procs for 666 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 = -330.345346579 -330.345974996 -330.345974996 Force two-norm initial, final = 0.369808 5.38653e-11 Force max component initial, final = 0.322071 1.50473e-11 Final line search alpha, max atom move = 1 1.50473e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 84.22 Neigh | 0.015287 | 0.015287 | 0.015287 | 0.0 | 2.96 Comm | 0.015622 | 0.015622 | 0.015622 | 0.0 | 3.03 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04981 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 976908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976908 -330.32561 -330.32561 79.82102 16.246997 67.505622 155.71044 -330.32561 0 977000 -330.32587 -330.32587 -0.46835619 0.21291825 -0.54773073 -1.0702561 -330.32587 0 977100 -330.32587 -330.32587 -0.205146 0.19962542 -0.6176384 -0.19742502 -330.32587 0 977200 -330.32587 -330.32587 -0.2194733 -0.33623708 -0.17689811 -0.14528473 -330.32587 0 977300 -330.32587 -330.32587 -0.02529728 -0.034454046 0.014471757 -0.055909551 -330.32587 0 977400 -330.32587 -330.32587 -0.0023482888 -0.014216076 0.01590376 -0.0087325503 -330.32587 0 977430 -330.32587 -330.32587 -0.00062010399 -0.0030331077 0.0037567437 -0.002583948 -330.32587 0 Loop time of 0.410246 on 1 procs for 522 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325614997 -330.325867474 -330.325867474 Force two-norm initial, final = 0.221212 6.80756e-06 Force max component initial, final = 0.192901 4.65433e-06 Final line search alpha, max atom move = 1 4.65433e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33095 | 0.33095 | 0.33095 | 0.0 | 80.67 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 6.11 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.11 Other | | 0.04127 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 44 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 : 977430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977430 -330.31693 -330.31693 17.789999 9.226479 14.00481 30.138707 -330.31693 0 977500 -330.31696 -330.31696 0.098627341 1.0051313 -1.3666556 0.65740627 -330.31696 0 977600 -330.31696 -330.31696 1.2924369 1.6616289 1.2176798 0.99800186 -330.31696 0 977700 -330.31696 -330.31696 -0.14659628 -0.2647151 -0.40952221 0.23444847 -330.31696 0 977800 -330.31696 -330.31696 -0.026210699 -0.04791532 -0.012461347 -0.01825543 -330.31696 0 977900 -330.31696 -330.31696 0.00051630621 0.082238588 -0.0030116007 -0.077678068 -330.31696 0 978000 -330.31696 -330.31696 -0.0050017155 -0.0055649777 -0.0038302148 -0.005609954 -330.31696 0 978064 -330.31696 -330.31696 -0.00037563104 -0.00064175527 -0.000322943 -0.00016219486 -330.31696 0 Loop time of 0.474429 on 1 procs for 634 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 = -330.316933026 -330.316963582 -330.316963582 Force two-norm initial, final = 0.0488418 9.1512e-07 Force max component initial, final = 0.0373395 7.95088e-07 Final line search alpha, max atom move = 1 7.95088e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40498 | 0.40498 | 0.40498 | 0.0 | 85.36 Neigh | 0.0090342 | 0.0090342 | 0.0090342 | 0.0 | 1.90 Comm | 0.014188 | 0.014188 | 0.014188 | 0.0 | 2.99 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.13 Other | | 0.0455 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 978064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978064 -330.31955 -330.31955 -56.431101 -26.707414 -40.774809 -101.81108 -330.31955 0 978100 -330.31962 -330.31962 -4.8418815 -0.7626237 -12.997505 -0.76551599 -330.31962 0 978200 -330.31963 -330.31963 0.13128583 0.78543113 1.0822514 -1.473825 -330.31963 0 978300 -330.31963 -330.31963 1.9332709 1.6420387 1.7316896 2.4260845 -330.31963 0 978400 -330.31963 -330.31963 -0.42012455 -0.39499444 -0.78339885 -0.081980364 -330.31963 0 978500 -330.31963 -330.31963 -0.001930609 -0.007246709 -0.016091602 0.017546484 -330.31963 0 978600 -330.31963 -330.31963 -0.00055041707 -0.00035248283 -0.0012014399 -9.732846e-05 -330.31963 0 978700 -330.31963 -330.31963 -3.1035382e-05 -2.4890802e-05 -1.7570343e-05 -5.0645e-05 -330.31963 0 978800 -330.31963 -330.31963 2.7903703e-07 6.7345852e-06 5.748099e-06 -1.1645573e-05 -330.31963 0 978899 -330.31963 -330.31963 -3.1696751e-09 1.4961401e-09 -4.0743176e-09 -6.9308478e-09 -330.31963 0 Loop time of 0.681539 on 1 procs for 835 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 = -330.319552406 -330.319626672 -330.319626672 Force two-norm initial, final = 0.143288 1.9037e-11 Force max component initial, final = 0.126138 8.58689e-12 Final line search alpha, max atom move = 1 8.58689e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57947 | 0.57947 | 0.57947 | 0.0 | 85.02 Neigh | 0.0099266 | 0.0099266 | 0.0099266 | 0.0 | 1.46 Comm | 0.033639 | 0.033639 | 0.033639 | 0.0 | 4.94 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.05761 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 978899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978899 -330.33322 -330.33322 -115.27752 -32.366226 -91.754651 -221.71168 -330.33322 0 978900 -330.33324 -330.33324 36.007546 87.616158 48.100169 -27.693688 -330.33324 0 979000 -330.33359 -330.33359 11.070853 10.058378 11.273291 11.880892 -330.33359 0 979100 -330.33359 -330.33359 -0.25327738 -0.12554648 -0.12058745 -0.51369822 -330.33359 0 979200 -330.33359 -330.33359 -0.18261428 0.41265696 -0.6263085 -0.33419131 -330.33359 0 979300 -330.33359 -330.33359 0.0068335138 0.019051391 0.0092107543 -0.0077616044 -330.33359 0 979400 -330.33359 -330.33359 0.0001886173 0.0007309191 0.0031690491 -0.0033341163 -330.33359 0 979474 -330.33359 -330.33359 0.0027497142 0.0043506641 0.0024200424 0.0014784361 -330.33359 0 Loop time of 0.407333 on 1 procs for 575 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 = -330.333222227 -330.333593974 -330.333593974 Force two-norm initial, final = 0.308515 6.62486e-06 Force max component initial, final = 0.274674 5.38943e-06 Final line search alpha, max atom move = 1 5.38943e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34363 | 0.34363 | 0.34363 | 0.0 | 84.36 Neigh | 0.013678 | 0.013678 | 0.013678 | 0.0 | 3.36 Comm | 0.012385 | 0.012385 | 0.012385 | 0.0 | 3.04 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.11 Other | | 0.03708 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 979474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979474 -330.35677 -330.35677 -146.96155 15.903698 -136.46133 -320.32701 -330.35677 0 979500 -330.35751 -330.35751 -1.3132723 -2.8863415 8.1170248 -9.1705003 -330.35751 0 979600 -330.35758 -330.35758 1.9208064 0.88198855 1.1716516 3.708779 -330.35758 0 979700 -330.35758 -330.35758 0.11323745 -0.013166172 0.13319102 0.21968751 -330.35758 0 979800 -330.35758 -330.35758 0.053578588 0.28777069 0.027138675 -0.1541736 -330.35758 0 979900 -330.35758 -330.35758 0.015888886 0.020982051 0.092319784 -0.065635177 -330.35758 0 980000 -330.35758 -330.35758 0.0093469299 0.012098097 0.012430795 0.0035118982 -330.35758 0 980100 -330.35758 -330.35758 -0.00043920188 -0.0075199981 -0.0024299488 0.0086323413 -330.35758 0 980200 -330.35758 -330.35758 4.0242331e-05 0.00024554979 -3.3489006e-07 -0.0001244879 -330.35758 0 980234 -330.35758 -330.35758 -4.2037983e-05 0.00012311572 6.3390847e-05 -0.00031262051 -330.35758 0 Loop time of 0.680062 on 1 procs for 760 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 = -330.356771855 -330.357582029 -330.357582029 Force two-norm initial, final = 0.444597 6.58367e-07 Force max component initial, final = 0.396808 3.87279e-07 Final line search alpha, max atom move = 1 3.87279e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57517 | 0.57517 | 0.57517 | 0.0 | 84.58 Neigh | 0.019352 | 0.019352 | 0.019352 | 0.0 | 2.85 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.11 Other | | 0.06547 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 980234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980234 -330.38776 -330.38776 -163.59079 84.948236 -176.41259 -399.30802 -330.38776 0 980300 -330.38903 -330.38903 -0.24057683 11.68226 -20.734663 8.3306723 -330.38903 0 980400 -330.38906 -330.38906 0.69542655 2.1952215 0.31219615 -0.42113801 -330.38906 0 980500 -330.38906 -330.38906 0.3278575 1.6319911 -0.42390296 -0.22451558 -330.38906 0 980600 -330.38906 -330.38906 -0.021825934 0.5651603 -0.8236036 0.1929655 -330.38906 0 980700 -330.38906 -330.38906 -0.040105058 -0.034194009 -0.079077157 -0.007044008 -330.38906 0 980800 -330.38906 -330.38906 -0.00017667792 -0.00096036959 0.00056933551 -0.00013899968 -330.38906 0 980900 -330.38906 -330.38906 1.1100513e-05 -0.00028594043 9.1007792e-05 0.00022823417 -330.38906 0 981000 -330.38906 -330.38906 6.4322669e-07 6.4380475e-07 6.2662984e-07 6.5924549e-07 -330.38906 0 981022 -330.38906 -330.38906 2.0763451e-08 7.2479785e-09 -3.1754377e-08 8.6796753e-08 -330.38906 0 Loop time of 0.635478 on 1 procs for 788 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 = -330.387762336 -330.389064032 -330.389064032 Force two-norm initial, final = 0.566368 1.16109e-10 Force max component initial, final = 0.494585 1.07518e-10 Final line search alpha, max atom move = 1 1.07518e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53888 | 0.53888 | 0.53888 | 0.0 | 84.80 Neigh | 0.020809 | 0.020809 | 0.020809 | 0.0 | 3.27 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 2.82 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.05704 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 981022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981022 -330.42291 -330.42291 -177.24626 136.98299 -213.02202 -455.69975 -330.42291 0 981100 -330.42465 -330.42465 1.6982818 0.36195095 1.7709949 2.9618996 -330.42465 0 981200 -330.42466 -330.42466 0.1539279 -1.1909945 0.72238178 0.93039646 -330.42466 0 981300 -330.42466 -330.42466 -0.012422009 0.89084319 -0.67435131 -0.2537579 -330.42466 0 981400 -330.42466 -330.42466 0.16530612 0.687629 -0.0050083771 -0.18670226 -330.42466 0 981500 -330.42466 -330.42466 0.1121765 0.063722865 0.11771515 0.15509147 -330.42466 0 981600 -330.42466 -330.42466 0.029733261 0.059072115 0.14161166 -0.11148399 -330.42466 0 981700 -330.42466 -330.42466 0.018799039 0.049801693 0.019366722 -0.012771299 -330.42466 0 981800 -330.42466 -330.42466 0.0010914624 0.00074529583 0.00049280539 0.0020362861 -330.42466 0 981869 -330.42466 -330.42466 -3.1512014e-06 -3.1011699e-05 -1.568887e-05 3.7246965e-05 -330.42466 0 Loop time of 0.688794 on 1 procs for 847 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 = -330.422912681 -330.424663977 -330.424663977 Force two-norm initial, final = 0.662506 1.00669e-07 Force max component initial, final = 0.564354 4.61346e-08 Final line search alpha, max atom move = 1 4.61346e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57481 | 0.57481 | 0.57481 | 0.0 | 83.45 Neigh | 0.026392 | 0.026392 | 0.026392 | 0.0 | 3.83 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 2.72 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Other | | 0.06798 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 981869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981869 -330.45822 -330.45822 -181.26542 168.58115 -243.46218 -468.91523 -330.45822 0 981900 -330.45993 -330.45993 26.504417 14.980695 -6.7717702 71.304327 -330.45993 0 982000 -330.46015 -330.46015 -0.47588296 7.1527955 3.0769579 -11.657402 -330.46015 0 982100 -330.46016 -330.46016 -0.15983689 -1.4731491 0.63182031 0.36181815 -330.46016 0 982200 -330.46016 -330.46016 0.079099898 -0.72600476 1.1253111 -0.16200668 -330.46016 0 982300 -330.46016 -330.46016 0.045710069 0.034573693 -0.11723929 0.2197958 -330.46016 0 982400 -330.46016 -330.46016 0.02035882 0.079365034 0.079040248 -0.097328822 -330.46016 0 982500 -330.46016 -330.46016 0.0013692219 -0.0037920627 0.00082984823 0.00706988 -330.46016 0 982600 -330.46016 -330.46016 1.0608051e-05 -0.0014934292 0.0012770452 0.00024820824 -330.46016 0 982680 -330.46016 -330.46016 6.1737481e-07 7.6617545e-07 4.7010134e-07 6.1584764e-07 -330.46016 0 Loop time of 0.705428 on 1 procs for 811 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 = -330.458215597 -330.460157493 -330.460157493 Force two-norm initial, final = 0.703216 1.3512e-09 Force max component initial, final = 0.580633 9.48262e-10 Final line search alpha, max atom move = 1 9.48262e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5638 | 0.5638 | 0.5638 | 0.0 | 79.92 Neigh | 0.039695 | 0.039695 | 0.039695 | 0.0 | 5.63 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 4.37 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.07019 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 114 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 : 982680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982680 -330.48827 -330.48827 -157.90592 192.10904 -260.78522 -405.04159 -330.48827 0 982700 -330.48954 -330.48954 -77.901528 -132.31093 -4.2262467 -97.16741 -330.48954 0 982800 -330.48984 -330.48984 -13.920854 -3.8142494 -33.559492 -4.3888214 -330.48984 0 982900 -330.48986 -330.48986 -1.1492567 0.3630105 -1.6765538 -2.1342266 -330.48986 0 983000 -330.48986 -330.48986 -0.85037784 -1.2914447 -1.9126633 0.65297443 -330.48986 0 983100 -330.48986 -330.48986 0.17762404 0.18118653 0.20512527 0.14656031 -330.48986 0 983200 -330.48986 -330.48986 0.0029601243 0.004810983 0.0070640893 -0.0029946995 -330.48986 0 983300 -330.48986 -330.48986 -0.00061274689 0.00069983704 1.4835862e-05 -0.0025529136 -330.48986 0 983400 -330.48986 -330.48986 0.00042817667 0.0003755614 0.00047847157 0.00043049706 -330.48986 0 983500 -330.48986 -330.48986 -1.6298114e-08 -1.4605966e-08 -9.8482887e-09 -2.4440088e-08 -330.48986 0 983566 -330.48986 -330.48986 -1.7411225e-08 -2.1420469e-08 -7.1242475e-09 -2.368896e-08 -330.48986 0 Loop time of 0.800565 on 1 procs for 886 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 = -330.488266024 -330.489856109 -330.489856109 Force two-norm initial, final = 0.655457 4.18347e-11 Force max component initial, final = 0.501461 2.93326e-11 Final line search alpha, max atom move = 1 2.93326e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62784 | 0.62784 | 0.62784 | 0.0 | 78.42 Neigh | 0.071955 | 0.071955 | 0.071955 | 0.0 | 8.99 Comm | 0.030414 | 0.030414 | 0.030414 | 0.0 | 3.80 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.11 Other | | 0.0693 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983566 -330.50588 -330.50588 -92.795901 214.26788 -256.62743 -236.02815 -330.50588 0 983600 -330.50652 -330.50652 -13.057092 -0.37138285 -17.640989 -21.158905 -330.50652 0 983700 -330.50658 -330.50658 -0.060116133 -0.16488445 -0.25615776 0.24069381 -330.50658 0 983800 -330.50659 -330.50659 -0.68306272 -1.1112009 -0.7194361 -0.21855119 -330.50659 0 983900 -330.50659 -330.50659 0.1684251 -0.10981004 0.18193318 0.43315217 -330.50659 0 984000 -330.50659 -330.50659 -0.0048015134 -0.016137939 -0.0073537962 0.0090871947 -330.50659 0 984005 -330.50659 -330.50659 -0.00049200149 -0.00025656266 0.0003184521 -0.0015378939 -330.50659 0 Loop time of 0.367482 on 1 procs for 439 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 = -330.505880523 -330.506585691 -330.506585691 Force two-norm initial, final = 0.513108 9.0664e-06 Force max component initial, final = 0.317671 2.38321e-06 Final line search alpha, max atom move = 1 2.38321e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29088 | 0.29088 | 0.29088 | 0.0 | 79.15 Neigh | 0.029905 | 0.029905 | 0.029905 | 0.0 | 8.14 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 3.29 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.0341 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 85 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 : 984005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984005 -330.50353 -330.50353 6.9250521 230.92309 -231.19739 21.049461 -330.50353 0 984100 -330.50369 -330.50369 -2.1858435 -4.7025879 -3.0984196 1.2434768 -330.50369 0 984200 -330.5037 -330.5037 -1.6359006 -3.0454971 1.1642111 -3.0264159 -330.5037 0 984300 -330.5037 -330.5037 -0.20193386 -0.076762827 0.10491571 -0.63395445 -330.5037 0 984400 -330.5037 -330.5037 0.074203879 0.2434878 -0.028723172 0.0078470127 -330.5037 0 984466 -330.5037 -330.5037 0.066825547 0.043951785 0.089587937 0.066936918 -330.5037 0 Loop time of 0.382568 on 1 procs for 461 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 = -330.503530031 -330.503695621 -330.503695621 Force two-norm initial, final = 0.406167 0.000149122 Force max component initial, final = 0.286166 0.000110924 Final line search alpha, max atom move = 1 0.000110924 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 83.15 Neigh | 0.010541 | 0.010541 | 0.010541 | 0.0 | 2.76 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 2.88 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.04238 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 984466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984466 -330.47502 -330.47502 168.32452 281.1308 -200.38132 424.22406 -330.47502 0 984500 -330.47663 -330.47663 -0.81195694 -7.646008 4.734386 0.47575122 -330.47663 0 984600 -330.47671 -330.47671 0.3007697 -0.83640681 -1.1161349 2.8548508 -330.47671 0 984700 -330.47672 -330.47672 -2.0439919 -0.44326431 -3.3412118 -2.3474997 -330.47672 0 984800 -330.47672 -330.47672 -1.2608043 -1.8836013 -1.3532789 -0.54553264 -330.47672 0 984900 -330.47672 -330.47672 -0.51088124 -0.57010219 -1.1079421 0.14540053 -330.47672 0 985000 -330.47672 -330.47672 0.00029850961 -0.0023363344 0.0019181991 0.0013136642 -330.47672 0 985100 -330.47672 -330.47672 -0.00079449543 -0.0040862033 0.0029482613 -0.0012455443 -330.47672 0 985200 -330.47672 -330.47672 -1.0696957e-08 7.3702216e-08 -8.5337931e-08 -2.0455155e-08 -330.47672 0 985298 -330.47672 -330.47672 7.7273354e-10 9.4799498e-10 -7.1220823e-09 8.4922879e-09 -330.47672 0 Loop time of 0.718581 on 1 procs for 832 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475015022 -330.476720288 -330.476720288 Force two-norm initial, final = 0.693458 1.43174e-11 Force max component initial, final = 0.525088 1.05099e-11 Final line search alpha, max atom move = 1 1.05099e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 81.18 Neigh | 0.041395 | 0.041395 | 0.041395 | 0.0 | 5.76 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 2.64 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.074 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 985298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985298 -330.41634 -330.41634 379.55494 339.90369 -161.54993 960.31107 -330.41634 0 985300 -330.41699 -330.41699 -27.699898 25.772019 30.549908 -139.42162 -330.41699 0 985400 -330.42316 -330.42316 0.0071488009 0.71029302 -1.8092086 1.1203619 -330.42316 0 985500 -330.42318 -330.42318 0.6628244 -0.83262758 0.69668311 2.1244177 -330.42318 0 985600 -330.42318 -330.42318 0.70031478 0.89241454 0.26589501 0.94263479 -330.42318 0 985700 -330.42318 -330.42318 2.1239981 2.8289841 1.7657622 1.7772479 -330.42318 0 985800 -330.42318 -330.42318 0.012166021 0.010082618 0.011007693 0.015407752 -330.42318 0 985900 -330.42318 -330.42318 -0.0021274459 -0.00047170871 -0.0042614995 -0.0016491296 -330.42318 0 986000 -330.42318 -330.42318 -3.168651e-05 -1.4851936e-05 -3.3768411e-05 -4.6439184e-05 -330.42318 0 986100 -330.42318 -330.42318 2.1960439e-09 -1.9411359e-08 -3.1695061e-08 5.7694552e-08 -330.42318 0 986145 -330.42318 -330.42318 2.6474868e-09 1.5604676e-08 -4.8780156e-09 -2.7841999e-09 -330.42318 0 Loop time of 0.703662 on 1 procs for 847 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 = -330.416340734 -330.423183654 -330.423183654 Force two-norm initial, final = 1.31937 2.17372e-11 Force max component initial, final = 1.1888 1.93217e-11 Final line search alpha, max atom move = 1 1.93217e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57435 | 0.57435 | 0.57435 | 0.0 | 81.62 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 4.04 Comm | 0.019683 | 0.019683 | 0.019683 | 0.0 | 2.80 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.08027 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 87 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 : 986145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986145 -330.33576 -330.33576 486.49196 294.69342 -115.37263 1280.1551 -330.33576 0 986200 -330.34685 -330.34685 -3.9401577 -0.46039437 -4.8786805 -6.4813981 -330.34685 0 986300 -330.34703 -330.34703 -5.0002777 -29.846526 6.0609203 8.7847726 -330.34703 0 986400 -330.34704 -330.34704 -0.39759966 -0.40116335 -0.3135594 -0.47807624 -330.34704 0 986500 -330.34704 -330.34704 -0.041167622 -0.034212307 -0.048536053 -0.040754505 -330.34704 0 986600 -330.34704 -330.34704 -0.013597432 -0.020995342 0.012341385 -0.032138337 -330.34704 0 986700 -330.34704 -330.34704 -0.021495916 0.0029348013 -0.031761262 -0.035661288 -330.34704 0 986800 -330.34704 -330.34704 -0.0031771357 -0.0055771008 -0.001807165 -0.0021471415 -330.34704 0 986900 -330.34704 -330.34704 -0.00010470059 -0.0001053569 -0.00010264111 -0.00010610374 -330.34704 0 987000 -330.34704 -330.34704 -1.1357471e-08 -2.1255507e-09 -5.1485172e-09 -2.6798344e-08 -330.34704 0 987077 -330.34704 -330.34704 -6.1332028e-09 -5.7055691e-09 -6.4464455e-09 -6.247594e-09 -330.34704 0 Loop time of 0.776786 on 1 procs for 932 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 = -330.335760402 -330.347039635 -330.347039635 Force two-norm initial, final = 1.69233 1.5912e-11 Force max component initial, final = 1.58517 7.98698e-12 Final line search alpha, max atom move = 1 7.98698e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.643 | 0.643 | 0.643 | 0.0 | 82.78 Neigh | 0.038129 | 0.038129 | 0.038129 | 0.0 | 4.91 Comm | 0.021788 | 0.021788 | 0.021788 | 0.0 | 2.80 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.11 Other | | 0.07281 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 987077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987077 -330.24244 -330.24244 524.40077 212.26349 -69.829335 1430.7681 -330.24244 0 987100 -330.25519 -330.25519 -7.0735289 -14.984879 -2.9199574 -3.3157499 -330.25519 0 987200 -330.25599 -330.25599 -0.90029782 -2.7883898 3.0201364 -2.93264 -330.25599 0 987300 -330.25599 -330.25599 -0.70693422 -0.49305823 -2.1157094 0.48796503 -330.25599 0 987400 -330.25599 -330.25599 0.020790945 -0.010213143 0.043267689 0.02931829 -330.25599 0 987500 -330.25599 -330.25599 0.007116583 0.007478507 0.0068632991 0.0070079428 -330.25599 0 987600 -330.25599 -330.25599 6.9966604e-06 3.0882625e-05 -8.4079412e-06 -1.484703e-06 -330.25599 0 987700 -330.25599 -330.25599 9.3110043e-07 4.8845884e-07 1.3353176e-06 9.6952485e-07 -330.25599 0 987800 -330.25599 -330.25599 -3.3446944e-08 -6.6895056e-08 -3.0047282e-08 -3.3984936e-09 -330.25599 0 987876 -330.25599 -330.25599 -3.350789e-08 -3.9046328e-08 -2.7510333e-08 -3.3967009e-08 -330.25599 0 Loop time of 0.710875 on 1 procs for 799 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.242441068 -330.255994212 -330.255994212 Force two-norm initial, final = 1.86162 7.62517e-11 Force max component initial, final = 1.77226 4.83928e-11 Final line search alpha, max atom move = 1 4.83928e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56671 | 0.56671 | 0.56671 | 0.0 | 79.72 Neigh | 0.041865 | 0.041865 | 0.041865 | 0.0 | 5.89 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.10 Other | | 0.0817 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987876 -330.14383 -330.14383 534.0729 141.06566 -27.104092 1488.2571 -330.14383 0 987900 -330.15709 -330.15709 10.391985 -15.661047 10.938602 35.898399 -330.15709 0 988000 -330.15798 -330.15798 7.0700841 -2.8580988 13.934256 10.134095 -330.15798 0 988100 -330.15801 -330.15801 -2.2684491 -1.9723841 0.92147546 -5.7544387 -330.15801 0 988200 -330.15801 -330.15801 -0.78250506 0.57251373 -1.5318713 -1.3881576 -330.15801 0 988300 -330.15801 -330.15801 0.0077956316 -0.17192387 0.063756442 0.13155432 -330.15801 0 988400 -330.15801 -330.15801 -0.0066826944 -0.019987465 -0.025328167 0.025267549 -330.15801 0 988500 -330.15801 -330.15801 -6.7024769e-05 -0.002571601 0.0021394817 0.000231045 -330.15801 0 988600 -330.15801 -330.15801 0.00017220207 0.00016547249 0.00016208447 0.00018904925 -330.15801 0 988696 -330.15801 -330.15801 -1.7095244e-08 2.7397749e-08 4.8847415e-08 -1.275309e-07 -330.15801 0 Loop time of 0.714313 on 1 procs for 820 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 = -330.143825793 -330.158013686 -330.158013686 Force two-norm initial, final = 1.92304 1.73641e-10 Force max component initial, final = 1.84414 1.57981e-10 Final line search alpha, max atom move = 1 1.57981e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58885 | 0.58885 | 0.58885 | 0.0 | 82.44 Neigh | 0.038099 | 0.038099 | 0.038099 | 0.0 | 5.33 Comm | 0.021077 | 0.021077 | 0.021077 | 0.0 | 2.95 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.0654 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 988696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988696 -330.04654 -330.04654 528.1848 92.525687 8.4727661 1483.5559 -330.04654 0 988700 -330.05039 -330.05039 -425.74681 -999.73011 -1114.3985 836.88812 -330.05039 0 988800 -330.06015 -330.06015 6.2806668 33.275319 -19.069135 4.6358163 -330.06015 0 988900 -330.06016 -330.06016 -0.92093713 -2.0197003 -2.7606977 2.0175866 -330.06016 0 989000 -330.06017 -330.06017 0.030007116 0.080779818 0.026716544 -0.017475013 -330.06017 0 989100 -330.06017 -330.06017 -0.13942362 -0.14727598 -0.11757129 -0.15342359 -330.06017 0 989200 -330.06017 -330.06017 -4.9133547e-06 -2.7155631e-06 2.2476217e-05 -3.4500719e-05 -330.06017 0 989300 -330.06017 -330.06017 -3.7204436e-07 -4.3079913e-07 -2.0804033e-07 -4.7729362e-07 -330.06017 0 989361 -330.06017 -330.06017 1.6563711e-07 1.7895803e-07 1.3426396e-07 1.8368933e-07 -330.06017 0 Loop time of 0.573757 on 1 procs for 665 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 = -330.046542843 -330.060165518 -330.060165518 Force two-norm initial, final = 1.91116 3.75777e-10 Force max component initial, final = 1.83902 2.27648e-10 Final line search alpha, max atom move = 1 2.27648e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47127 | 0.47127 | 0.47127 | 0.0 | 82.14 Neigh | 0.04072 | 0.04072 | 0.04072 | 0.0 | 7.10 Comm | 0.0164 | 0.0164 | 0.0164 | 0.0 | 2.86 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.04463 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 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 : 989361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989361 -329.95558 -329.95558 503.37844 55.746541 30.944469 1423.4443 -329.95558 0 989400 -329.96728 -329.96728 1.2894583 29.865208 -0.3074513 -25.689382 -329.96728 0 989500 -329.96771 -329.96771 -1.7902973 1.091393 -3.047764 -3.4145208 -329.96771 0 989600 -329.96772 -329.96772 1.2706922 -0.26685265 2.8638248 1.2151043 -329.96772 0 989700 -329.96772 -329.96772 0.33094956 -0.028877435 0.637153 0.3845731 -329.96772 0 989800 -329.96772 -329.96772 0.10641035 0.24604698 -0.0057555953 0.078939661 -329.96772 0 989900 -329.96772 -329.96772 -0.042119649 0.028127142 -0.049859578 -0.10462651 -329.96772 0 990000 -329.96772 -329.96772 -0.0016247298 0.016625187 -0.039523015 0.018023639 -329.96772 0 990100 -329.96772 -329.96772 -0.010432888 -0.010726545 -0.014243916 -0.0063282022 -329.96772 0 990140 -329.96772 -329.96772 0.00034450021 0.04477573 -0.029095197 -0.014647032 -329.96772 0 Loop time of 0.658289 on 1 procs for 779 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955581305 -329.967718581 -329.967718581 Force two-norm initial, final = 1.83084 7.06675e-05 Force max component initial, final = 1.76521 5.55594e-05 Final line search alpha, max atom move = 1 5.55594e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55041 | 0.55041 | 0.55041 | 0.0 | 83.61 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 3.82 Comm | 0.018417 | 0.018417 | 0.018417 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.11 Other | | 0.06341 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 990140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990140 -329.8736 -329.8736 457.17527 18.169632 39.059888 1314.2963 -329.8736 0 990200 -329.88355 -329.88355 1.3460963 -0.026452623 1.2224719 2.8422697 -329.88355 0 990300 -329.88367 -329.88367 -0.36946879 -0.5263473 -0.62207277 0.040013691 -329.88367 0 990400 -329.88368 -329.88368 -0.37771913 -0.52606827 -0.42889598 -0.17819314 -329.88368 0 990500 -329.88368 -329.88368 -1.1634544 -0.63596457 -1.6523056 -1.2020929 -329.88368 0 990600 -329.88368 -329.88368 -0.059747944 -0.073533635 -0.062122015 -0.043588182 -329.88368 0 990700 -329.88368 -329.88368 -0.00068180086 -0.00040601578 -0.0016724743 3.3087472e-05 -329.88368 0 990752 -329.88368 -329.88368 -4.2224025e-05 -9.514319e-05 0.00012167229 -0.00015320118 -329.88368 0 Loop time of 0.53084 on 1 procs for 612 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873603779 -329.883676018 -329.883676018 Force two-norm initial, final = 1.68878 8.42909e-07 Force max component initial, final = 1.6305 2.26434e-07 Final line search alpha, max atom move = 1 2.26434e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43009 | 0.43009 | 0.43009 | 0.0 | 81.02 Neigh | 0.036178 | 0.036178 | 0.036178 | 0.0 | 6.82 Comm | 0.022289 | 0.022289 | 0.022289 | 0.0 | 4.20 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04163 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 990752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990752 -329.89384 -329.89384 -52.156311 -19.610208 23.119899 -159.97863 -329.89384 0 990800 -329.89399 -329.89399 -0.9546057 1.574852 -2.9762928 -1.4623764 -329.89399 0 990900 -329.89399 -329.89399 -1.3784479 -1.1216043 0.31490853 -3.3286481 -329.89399 0 991000 -329.894 -329.894 -0.14910195 -0.022381524 -0.29454177 -0.13038256 -329.894 0 991100 -329.894 -329.894 -0.21324484 -0.41882211 -0.47955633 0.25864392 -329.894 0 991200 -329.894 -329.894 0.0020916917 -0.010822299 0.027710379 -0.010613005 -329.894 0 991300 -329.894 -329.894 -0.00034342014 -8.8214673e-05 -0.00094801754 5.9717822e-06 -329.894 0 991400 -329.894 -329.894 2.713948e-05 9.6814791e-06 3.3518707e-05 3.8218255e-05 -329.894 0 991500 -329.894 -329.894 -2.4876929e-07 -1.2214978e-06 9.6526591e-07 -4.9007603e-07 -329.894 0 991547 -329.894 -329.894 1.7341421e-07 2.2098986e-07 9.385614e-08 2.0539662e-07 -329.894 0 Loop time of 0.65761 on 1 procs for 795 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893842056 -329.893995079 -329.893995079 Force two-norm initial, final = 0.208049 4.06304e-10 Force max component initial, final = 0.19854 2.74246e-10 Final line search alpha, max atom move = 1 2.74246e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57425 | 0.57425 | 0.57425 | 0.0 | 87.32 Neigh | 0.0094664 | 0.0094664 | 0.0094664 | 0.0 | 1.44 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 2.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.11 Other | | 0.05589 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991547 -329.81178 -329.81178 397.28583 -20.037827 44.253172 1167.6421 -329.81178 0 991600 -329.8195 -329.8195 -20.608069 -30.699349 -10.237222 -20.887635 -329.8195 0 991700 -329.81962 -329.81962 -0.47965122 -0.020170426 0.094693127 -1.5134764 -329.81962 0 991800 -329.81962 -329.81962 -1.5821753 -1.5174843 -3.2584342 0.029392482 -329.81962 0 991900 -329.81962 -329.81962 0.75310288 -0.68959834 -0.3679496 3.3168566 -329.81962 0 992000 -329.81962 -329.81962 0.26492445 0.23386393 0.29079422 0.27011522 -329.81962 0 992100 -329.81962 -329.81962 -0.00081168978 -0.0012514027 -0.00066046568 -0.00052320092 -329.81962 0 992147 -329.81962 -329.81962 2.726973e-05 0.00012139043 -0.00070926229 0.00066968106 -329.81962 0 Loop time of 0.536757 on 1 procs for 600 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 = -329.811777986 -329.819617059 -329.819617059 Force two-norm initial, final = 1.50022 1.2342e-06 Force max component initial, final = 1.44902 8.80432e-07 Final line search alpha, max atom move = 1 8.80432e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44524 | 0.44524 | 0.44524 | 0.0 | 82.95 Neigh | 0.023262 | 0.023262 | 0.023262 | 0.0 | 4.33 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 4.16 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04523 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 992147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992147 -329.74937 -329.74937 332.95424 -47.218176 38.383347 1007.6976 -329.74937 0 992200 -329.75498 -329.75498 -5.0549536 -3.0034504 -4.5773207 -7.5840897 -329.75498 0 992300 -329.75513 -329.75513 3.7863461 -0.081475613 7.4681984 3.9723155 -329.75513 0 992400 -329.75513 -329.75513 -0.16516345 -0.092490277 -0.1918313 -0.21116877 -329.75513 0 992500 -329.75513 -329.75513 0.00053198108 -0.051721545 -0.024363924 0.077681412 -329.75513 0 992600 -329.75513 -329.75513 -2.1361012e-05 8.566929e-05 -0.00052479676 0.00037504444 -329.75513 0 992700 -329.75513 -329.75513 3.9440026e-06 4.3543039e-06 4.9020313e-06 2.5756727e-06 -329.75513 0 992800 -329.75513 -329.75513 -5.5481476e-07 -5.8731562e-07 -5.0655874e-07 -5.7056992e-07 -329.75513 0 992900 -329.75513 -329.75513 3.1158643e-08 3.4620949e-08 2.1345804e-08 3.7509176e-08 -329.75513 0 992956 -329.75513 -329.75513 5.5628415e-09 4.2453465e-09 6.3534579e-09 6.0897203e-09 -329.75513 0 Loop time of 0.68386 on 1 procs for 809 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.749367002 -329.755133077 -329.755133077 Force two-norm initial, final = 1.29551 1.24139e-11 Force max component initial, final = 1.25094 7.88895e-12 Final line search alpha, max atom move = 1 7.88895e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56832 | 0.56832 | 0.56832 | 0.0 | 83.10 Neigh | 0.031317 | 0.031317 | 0.031317 | 0.0 | 4.58 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 3.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.12 Other | | 0.0627 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 992956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992956 -329.69658 -329.69658 268.76575 -61.161884 29.771422 837.68771 -329.69658 0 993000 -329.70041 -329.70041 13.415014 68.488327 17.747397 -45.990684 -329.70041 0 993100 -329.70055 -329.70055 1.3237762 -1.0698849 2.187415 2.8537985 -329.70055 0 993200 -329.70055 -329.70055 -0.1521921 -0.11340819 -0.15603612 -0.18713199 -329.70055 0 993295 -329.70055 -329.70055 -0.00061257803 0.019286696 -0.010675644 -0.010448786 -329.70055 0 Loop time of 0.270547 on 1 procs for 339 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 = -329.696584112 -329.700547982 -329.700547982 Force two-norm initial, final = 1.07827 3.23122e-05 Force max component initial, final = 1.04018 2.39575e-05 Final line search alpha, max atom move = 1 2.39575e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20832 | 0.20832 | 0.20832 | 0.0 | 77.00 Neigh | 0.028877 | 0.028877 | 0.028877 | 0.0 | 10.67 Comm | 0.010027 | 0.010027 | 0.010027 | 0.0 | 3.71 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.11 Other | | 0.02294 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 993295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993295 -329.65341 -329.65341 209.26336 -57.56172 20.002069 665.34973 -329.65341 0 993300 -329.65504 -329.65504 -122.25269 -81.849907 -311.45469 26.546543 -329.65504 0 993400 -329.65591 -329.65591 -2.8554815 -11.800878 1.4175653 1.8168686 -329.65591 0 993500 -329.65592 -329.65592 -0.42110578 -0.93727742 0.15135211 -0.47739204 -329.65592 0 993600 -329.65592 -329.65592 -0.30090388 -0.15935063 -0.28018993 -0.46317107 -329.65592 0 993700 -329.65592 -329.65592 -0.0079314241 -0.028827603 0.15058271 -0.14554938 -329.65592 0 993800 -329.65592 -329.65592 -0.001429128 0.0077813948 -0.0061148287 -0.0059539502 -329.65592 0 993900 -329.65592 -329.65592 -1.4311575e-05 -1.4465509e-05 2.8907245e-06 -3.1359941e-05 -329.65592 0 994000 -329.65592 -329.65592 -6.8248694e-08 2.5165206e-08 -8.868787e-08 -1.4122342e-07 -329.65592 0 994025 -329.65592 -329.65592 -6.5543171e-07 -2.8036419e-06 1.5084071e-06 -6.7106033e-07 -329.65592 0 Loop time of 0.575916 on 1 procs for 730 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 = -329.653412896 -329.655918829 -329.655918829 Force two-norm initial, final = 0.85715 5.8721e-09 Force max component initial, final = 0.826375 3.48314e-09 Final line search alpha, max atom move = 1 3.48314e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47639 | 0.47639 | 0.47639 | 0.0 | 82.72 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 4.42 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 3.14 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.13 Other | | 0.05509 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 994025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994025 -329.62017 -329.62017 157.28716 -34.776432 10.725391 495.91253 -329.62017 0 994100 -329.62156 -329.62156 0.063184339 1.0156687 -4.4383836 3.6122679 -329.62156 0 994200 -329.62158 -329.62158 0.12871492 -0.043870357 -0.35734823 0.78736336 -329.62158 0 994300 -329.62158 -329.62158 0.02135963 0.03456954 0.01902816 0.010481189 -329.62158 0 994400 -329.62158 -329.62158 0.00033381602 -0.00071345011 -0.00059814883 0.002313047 -329.62158 0 994407 -329.62158 -329.62158 -0.0006625008 -0.00061655594 -0.00066192236 -0.00070902409 -329.62158 0 Loop time of 0.288728 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.620174409 -329.62158118 -329.62158118 Force two-norm initial, final = 0.63809 1.50812e-06 Force max component initial, final = 0.616043 8.80739e-07 Final line search alpha, max atom move = 1 8.80739e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22908 | 0.22908 | 0.22908 | 0.0 | 79.34 Neigh | 0.024513 | 0.024513 | 0.024513 | 0.0 | 8.49 Comm | 0.0094357 | 0.0094357 | 0.0094357 | 0.0 | 3.27 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.11 Other | | 0.02531 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 71 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 : 994407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994407 -329.59758 -329.59758 110.08095 -2.9946372 3.6286263 329.60887 -329.59758 0 994500 -329.59822 -329.59822 2.7456954 4.4557983 -1.3622036 5.1434914 -329.59822 0 994600 -329.59822 -329.59822 -0.24579272 -0.33038602 -0.22930733 -0.17768481 -329.59822 0 994700 -329.59822 -329.59822 -0.17490263 0.040165588 -0.39351869 -0.17135478 -329.59822 0 994800 -329.59822 -329.59822 -0.001129915 0.0058022089 -0.011308544 0.0021165904 -329.59822 0 994900 -329.59822 -329.59822 -0.00036322195 -0.0003420463 9.7708073e-05 -0.00084532762 -329.59822 0 995000 -329.59822 -329.59822 9.1258895e-06 1.0430558e-05 8.5459991e-06 8.4011118e-06 -329.59822 0 995100 -329.59822 -329.59822 1.8046497e-08 -1.111821e-07 1.6564329e-07 -3.216963e-10 -329.59822 0 995121 -329.59822 -329.59822 1.924263e-07 1.9195974e-07 1.9527677e-07 1.9004238e-07 -329.59822 0 Loop time of 0.571942 on 1 procs for 714 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 = -329.597581127 -329.59821782 -329.59821782 Force two-norm initial, final = 0.423303 4.16321e-10 Force max component initial, final = 0.409511 2.4264e-10 Final line search alpha, max atom move = 1 2.4264e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47665 | 0.47665 | 0.47665 | 0.0 | 83.34 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 3.63 Comm | 0.017591 | 0.017591 | 0.017591 | 0.0 | 3.08 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.05608 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995121 -329.58646 -329.58646 57.881565 12.459774 -0.053126529 161.23805 -329.58646 0 995200 -329.58663 -329.58663 -0.099315693 -0.15278217 -0.3486845 0.20351959 -329.58663 0 995300 -329.58663 -329.58663 -0.20224644 -0.1475816 -0.28931546 -0.16984226 -329.58663 0 995400 -329.58663 -329.58663 -0.13477111 -0.13737911 -0.1137717 -0.15316253 -329.58663 0 995500 -329.58663 -329.58663 -0.03062012 -0.088825233 0.033775252 -0.036810378 -329.58663 0 995600 -329.58663 -329.58663 -0.00056413914 -0.0056657354 -0.0033024889 0.0072758069 -329.58663 0 995700 -329.58663 -329.58663 7.2649681e-07 1.1074916e-05 5.2251909e-06 -1.4120617e-05 -329.58663 0 995800 -329.58663 -329.58663 -1.0636686e-08 -1.661635e-08 -7.6325761e-08 6.1032054e-08 -329.58663 0 995899 -329.58663 -329.58663 -1.773869e-09 -3.5867526e-10 -2.2625618e-09 -2.70037e-09 -329.58663 0 Loop time of 0.774843 on 1 procs for 778 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.586461268 -329.586627132 -329.586627132 Force two-norm initial, final = 0.208145 6.59751e-12 Force max component initial, final = 0.200345 3.35531e-12 Final line search alpha, max atom move = 1 3.35531e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66079 | 0.66079 | 0.66079 | 0.0 | 85.28 Neigh | 0.0088828 | 0.0088828 | 0.0088828 | 0.0 | 1.15 Comm | 0.052142 | 0.052142 | 0.052142 | 0.0 | 6.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.0522 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995899 -329.58727 -329.58727 -4.0553935 -0.15907332 -1.2442456 -10.762862 -329.58727 0 995900 -329.58727 -329.58727 11.019149 10.44222 10.280107 12.33512 -329.58727 0 996000 -329.58728 -329.58728 0.32274525 0.050296355 0.17373677 0.74420261 -329.58728 0 996100 -329.58728 -329.58728 -0.083901286 0.0026454176 -0.15219796 -0.10215132 -329.58728 0 996200 -329.58728 -329.58728 0.0066668451 -0.025406514 -0.022869732 0.068276781 -329.58728 0 996300 -329.58728 -329.58728 0.062020452 0.057427074 0.061823814 0.066810469 -329.58728 0 996400 -329.58728 -329.58728 0.00010612306 7.8667896e-05 0.00012983644 0.00010986484 -329.58728 0 996500 -329.58728 -329.58728 1.7681729e-06 1.580853e-06 1.7795265e-06 1.9441393e-06 -329.58728 0 996600 -329.58728 -329.58728 -3.6974809e-09 -1.7250027e-08 2.2505366e-09 3.9070477e-09 -329.58728 0 996608 -329.58728 -329.58728 -2.6993911e-10 -1.1186706e-09 -6.4855355e-10 9.5740686e-10 -329.58728 0 Loop time of 0.4988 on 1 procs for 709 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.587266921 -329.587280979 -329.587280979 Force two-norm initial, final = 0.0206751 2.94092e-12 Force max component initial, final = 0.013374 1.39006e-12 Final line search alpha, max atom move = 1 1.39006e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43055 | 0.43055 | 0.43055 | 0.0 | 86.32 Neigh | 0.0045807 | 0.0045807 | 0.0045807 | 0.0 | 0.92 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.12 Other | | 0.04792 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 996608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996608 -329.59996 -329.59996 -63.539394 -11.451011 -2.5145615 -176.65261 -329.59996 0 996700 -329.60016 -329.60016 -1.1119764 1.5544896 -3.9156462 -0.97477244 -329.60016 0 996800 -329.60016 -329.60016 1.0723097 1.0292151 1.609238 0.57847593 -329.60016 0 996900 -329.60016 -329.60016 -0.87608042 -1.4328833 -0.52077638 -0.67458155 -329.60016 0 997000 -329.60016 -329.60016 -0.10386188 -0.13554059 -0.23101545 0.054970393 -329.60016 0 997100 -329.60016 -329.60016 0.00088773491 -0.0028792881 0.0019407567 0.0036017362 -329.60016 0 997200 -329.60016 -329.60016 0.00013797533 3.5070575e-05 0.00024459258 0.00013426284 -329.60016 0 997300 -329.60016 -329.60016 5.213246e-08 3.1179166e-07 -3.385471e-07 1.8315282e-07 -329.60016 0 997310 -329.60016 -329.60016 -5.9149374e-07 -3.4339488e-06 -5.3446129e-07 2.1939289e-06 -329.60016 0 Loop time of 0.50564 on 1 procs for 702 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 = -329.599963462 -329.600163764 -329.600163764 Force two-norm initial, final = 0.227609 5.42004e-09 Force max component initial, final = 0.219509 4.2668e-09 Final line search alpha, max atom move = 1 4.2668e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43212 | 0.43212 | 0.43212 | 0.0 | 85.46 Neigh | 0.0084417 | 0.0084417 | 0.0084417 | 0.0 | 1.67 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 3.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.13 Other | | 0.04892 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 997310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997310 -329.6241 -329.6241 -110.08898 4.993943 -6.2858981 -328.97498 -329.6241 0 997400 -329.62476 -329.62476 3.8319837 5.4533176 5.4742022 0.56843131 -329.62476 0 997500 -329.62477 -329.62477 -1.0392433 -1.5209756 -1.2846068 -0.31214735 -329.62477 0 997600 -329.62478 -329.62478 0.73939906 0.1806636 1.1637215 0.87381207 -329.62478 0 997700 -329.62478 -329.62478 -0.33056089 -0.25116363 -0.28131621 -0.45920283 -329.62478 0 997800 -329.62478 -329.62478 -0.22203794 -0.26190437 -0.39831367 -0.0058957868 -329.62478 0 997900 -329.62478 -329.62478 -0.11462484 -0.0992743 -0.024999151 -0.21960108 -329.62478 0 998000 -329.62478 -329.62478 -0.034578286 0.047201015 -0.038861904 -0.11207397 -329.62478 0 998100 -329.62478 -329.62478 -0.0050254694 -0.0052864422 0.00051618378 -0.01030615 -329.62478 0 998200 -329.62478 -329.62478 -0.00010506806 -0.00017175288 -5.6245207e-05 -8.7206083e-05 -329.62478 0 998281 -329.62478 -329.62478 3.4513264e-06 -1.047575e-06 2.8028699e-06 8.5986843e-06 -329.62478 0 Loop time of 0.75022 on 1 procs for 971 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 = -329.624098194 -329.62477736 -329.62477736 Force two-norm initial, final = 0.42259 1.39806e-08 Force max component initial, final = 0.40876 1.06843e-08 Final line search alpha, max atom move = 1 1.06843e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62627 | 0.62627 | 0.62627 | 0.0 | 83.48 Neigh | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.48 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 4.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.12 Other | | 0.06829 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 998281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998281 -329.65894 -329.65894 -150.60621 34.561689 -13.178331 -473.202 -329.65894 0 998300 -329.66026 -329.66026 -33.046037 39.048031 -14.269198 -123.91694 -329.66026 0 998400 -329.66036 -329.66036 3.436357 13.842147 2.7830029 -6.3160789 -329.66036 0 998500 -329.66037 -329.66037 0.060494692 0.062425429 0.019898101 0.099160546 -329.66037 0 998600 -329.66037 -329.66037 -0.2648515 -0.20146423 -0.20113917 -0.3919511 -329.66037 0 998700 -329.66037 -329.66037 0.025385275 -0.010043611 0.07033724 0.015862197 -329.66037 0 998800 -329.66037 -329.66037 0.0053180013 0.01931091 -0.0062506796 0.002893773 -329.66037 0 998900 -329.66037 -329.66037 0.0030402785 0.010932643 -0.0078228977 0.00601109 -329.66037 0 999000 -329.66037 -329.66037 -0.034831798 -0.03886713 -0.031161694 -0.03446657 -329.66037 0 999100 -329.66037 -329.66037 -4.6821789e-06 -4.6433189e-05 -0.00010479421 0.00013718087 -329.66037 0 999200 -329.66037 -329.66037 7.1595046e-08 -1.0123034e-07 3.4914025e-07 -3.3124775e-08 -329.66037 0 999300 -329.66037 -329.66037 1.2318122e-08 1.5083938e-08 7.8832442e-09 1.3987183e-08 -329.66037 0 999400 -329.66037 -329.66037 3.7767188e-09 6.2628129e-09 3.1656654e-09 1.901678e-09 -329.66037 0 999470 -329.66037 -329.66037 -6.7826138e-10 -4.7102445e-10 -4.2622842e-10 -1.1375313e-09 -329.66037 0 Loop time of 0.956838 on 1 procs for 1189 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658940157 -329.66036542 -329.66036542 Force two-norm initial, final = 0.609232 2.55118e-12 Force max component initial, final = 0.587904 1.41333e-12 Final line search alpha, max atom move = 1 1.41333e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79243 | 0.79243 | 0.79243 | 0.0 | 82.82 Neigh | 0.025504 | 0.025504 | 0.025504 | 0.0 | 2.67 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 2.74 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.11 Other | | 0.1115 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 999470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999470 -329.70395 -329.70395 -195.67128 52.481571 -21.810232 -617.68518 -329.70395 0 999500 -329.70629 -329.70629 -14.972128 -72.611368 23.134884 4.5600998 -329.70629 0 999600 -329.70642 -329.70642 -0.565322 -0.41900958 -1.0328494 -0.24410699 -329.70642 0 999700 -329.70642 -329.70642 0.5222044 0.72207549 0.018744983 0.82579273 -329.70642 0 999800 -329.70642 -329.70642 0.14750025 -0.16993075 0.21132399 0.40110752 -329.70642 0 999900 -329.70642 -329.70642 0.10242043 0.10548851 0.19873869 0.0030341041 -329.70642 0 1000000 -329.70642 -329.70642 0.097835532 0.18287286 0.045789619 0.064844122 -329.70642 0 1000100 -329.70642 -329.70642 0.109549 0.065542071 0.1760102 0.087094719 -329.70642 0 1000200 -329.70642 -329.70642 0.22719929 0.19426249 0.25614453 0.23119085 -329.70642 0 1000300 -329.70642 -329.70642 -0.0007273104 0.038560622 0.0086101177 -0.049352671 -329.70642 0 1000400 -329.70642 -329.70642 -0.0035292705 -0.004595422 -0.003218329 -0.0027740605 -329.70642 0 1000500 -329.70642 -329.70642 4.7267419e-06 -2.6024335e-05 -2.6949403e-05 6.7153964e-05 -329.70642 0 1000600 -329.70642 -329.70642 5.9657048e-08 6.8764527e-08 3.8895468e-08 7.1311147e-08 -329.70642 0 1000670 -329.70642 -329.70642 1.1861744e-08 4.5047226e-09 1.2872339e-08 1.8208169e-08 -329.70642 0 Loop time of 0.988467 on 1 procs for 1200 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.703946333 -329.706420526 -329.706420526 Force two-norm initial, final = 0.795819 3.58601e-11 Force max component initial, final = 0.7673 2.26202e-11 Final line search alpha, max atom move = 1 2.26202e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85055 | 0.85055 | 0.85055 | 0.0 | 86.05 Neigh | 0.023271 | 0.023271 | 0.023271 | 0.0 | 2.35 Comm | 0.027417 | 0.027417 | 0.027417 | 0.0 | 2.77 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.11 Other | | 0.08592 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1000670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000670 -329.75908 -329.75908 -248.15659 50.450566 -30.393139 -764.5272 -329.75908 0 1000700 -329.76274 -329.76274 49.648634 15.784839 39.418931 93.742133 -329.76274 0 1000800 -329.76294 -329.76294 -2.5005767 -0.015844879 -4.0628274 -3.4230577 -329.76294 0 1000900 -329.76294 -329.76294 0.037394608 -0.28097294 -1.2583443 1.6515011 -329.76294 0 1001000 -329.76294 -329.76294 0.10592557 0.1320758 0.15897799 0.026722932 -329.76294 0 1001100 -329.76294 -329.76294 -0.061429394 -0.050168412 -0.069515019 -0.064604751 -329.76294 0 1001125 -329.76294 -329.76294 0.016231387 0.015901301 0.020823915 0.011968944 -329.76294 0 Loop time of 0.772883 on 1 procs for 455 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.759078762 -329.762944177 -329.762944177 Force two-norm initial, final = 0.983389 5.09203e-05 Force max component initial, final = 0.949532 2.58576e-05 Final line search alpha, max atom move = 1 2.58576e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5746 | 0.5746 | 0.5746 | 0.0 | 74.35 Neigh | 0.09048 | 0.09048 | 0.09048 | 0.0 | 11.71 Comm | 0.041784 | 0.041784 | 0.041784 | 0.0 | 5.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.06544 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 95 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 : 1001125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001125 -329.82478 -329.82478 -304.37243 32.524619 -37.311166 -908.33073 -329.82478 0 1001200 -329.83032 -329.83032 5.7283589 7.5126434 5.3066932 4.3657401 -329.83032 0 1001300 -329.83036 -329.83036 0.78484851 1.6752684 -1.4222846 2.1015618 -329.83036 0 1001400 -329.83036 -329.83036 0.6235972 0.55034342 1.3666426 -0.046194462 -329.83036 0 1001500 -329.83036 -329.83036 -0.64301778 -0.97254464 -0.011273223 -0.94523547 -329.83036 0 1001600 -329.83036 -329.83036 0.042668666 -0.18966912 0.16050744 0.15716768 -329.83036 0 1001700 -329.83036 -329.83036 -0.00017726806 -0.0013476431 0.001347622 -0.00053178308 -329.83036 0 1001717 -329.83036 -329.83036 0.00021623786 0.00049031429 0.00045253191 -0.00029413262 -329.83036 0 Loop time of 0.501989 on 1 procs for 592 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 = -329.824782965 -329.830360501 -329.830360501 Force two-norm initial, final = 1.16635 2.0581e-06 Force max component initial, final = 1.12786 6.0855e-07 Final line search alpha, max atom move = 1 6.0855e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37449 | 0.37449 | 0.37449 | 0.0 | 74.60 Neigh | 0.069568 | 0.069568 | 0.069568 | 0.0 | 13.86 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 3.09 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04177 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 110 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 : 1001717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001717 -329.90161 -329.90161 -356.96464 5.845303 -41.231149 -1035.5081 -329.90161 0 1001800 -329.90898 -329.90898 -28.352982 -76.848172 -55.771238 47.560465 -329.90898 0 1001900 -329.90907 -329.90907 -0.24792415 -0.81535127 -0.83478028 0.90635911 -329.90907 0 1002000 -329.90907 -329.90907 -0.58293567 -1.0774176 0.0011327673 -0.6725222 -329.90907 0 1002100 -329.90907 -329.90907 0.20543449 0.1998782 0.29560832 0.12081694 -329.90907 0 1002200 -329.90907 -329.90907 -0.0035889918 -0.00359113 0.003904347 -0.011080192 -329.90907 0 1002209 -329.90907 -329.90907 0.00042174357 -0.021920762 -0.0079450723 0.031131065 -329.90907 0 Loop time of 0.381782 on 1 procs for 492 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 = -329.901607343 -329.909069367 -329.909069367 Force two-norm initial, final = 1.32901 5.37115e-05 Force max component initial, final = 1.2854 3.8649e-05 Final line search alpha, max atom move = 1 3.8649e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30185 | 0.30185 | 0.30185 | 0.0 | 79.06 Neigh | 0.032945 | 0.032945 | 0.032945 | 0.0 | 8.63 Comm | 0.012513 | 0.012513 | 0.012513 | 0.0 | 3.28 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.11 Other | | 0.03396 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002209 -329.98935 -329.98935 -395.29761 -19.523664 -39.215955 -1127.1532 -329.98935 0 1002300 -329.99847 -329.99847 -6.6211205 0.99272459 -10.506307 -10.349779 -329.99847 0 1002400 -329.99855 -329.99855 1.6056942 2.7701822 1.1245489 0.92235165 -329.99855 0 1002500 -329.99855 -329.99855 -1.4694668 -1.2138189 -0.99070203 -2.2038795 -329.99855 0 1002600 -329.99855 -329.99855 -0.0083927163 -0.0057572826 -0.0070666141 -0.012354252 -329.99855 0 1002655 -329.99855 -329.99855 -6.6917803e-05 -0.0013581237 0.0020639329 -0.0009065626 -329.99855 0 Loop time of 0.474562 on 1 procs for 446 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989347872 -329.998550957 -329.998550957 Force two-norm initial, final = 1.44788 3.60201e-06 Force max component initial, final = 1.39868 2.56022e-06 Final line search alpha, max atom move = 1 2.56022e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36456 | 0.36456 | 0.36456 | 0.0 | 76.82 Neigh | 0.049722 | 0.049722 | 0.049722 | 0.0 | 10.48 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 2.52 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.08 Other | | 0.04786 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1002655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002655 -330.08593 -330.08593 -413.59332 -40.234948 -28.492287 -1172.0527 -330.08593 0 1002700 -330.09608 -330.09608 -57.177215 -111.58786 -24.34385 -35.599938 -330.09608 0 1002800 -330.09642 -330.09642 -1.9749481 2.9364401 -5.4328815 -3.4284029 -330.09642 0 1002900 -330.09643 -330.09643 0.87683079 0.24749142 -0.0065284743 2.3895294 -330.09643 0 1003000 -330.09643 -330.09643 -0.52943002 -0.47025293 -0.74819722 -0.36983991 -330.09643 0 1003100 -330.09643 -330.09643 0.0057661979 -0.0048972412 -0.0095852356 0.03178107 -330.09643 0 1003200 -330.09643 -330.09643 -0.0022659225 -0.0105896 0.0066837463 -0.0028919135 -330.09643 0 1003244 -330.09643 -330.09643 -0.00040308769 -0.00090748383 -0.0022135929 0.0019118136 -330.09643 0 Loop time of 0.47068 on 1 procs for 589 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 = -330.085933375 -330.09642878 -330.09642878 Force two-norm initial, final = 1.50806 3.81642e-06 Force max component initial, final = 1.45386 2.74483e-06 Final line search alpha, max atom move = 1 2.74483e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37896 | 0.37896 | 0.37896 | 0.0 | 80.51 Neigh | 0.033885 | 0.033885 | 0.033885 | 0.0 | 7.20 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 3.19 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.04215 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003244 -330.18713 -330.18713 -414.2821 -64.553562 -8.7143052 -1169.5784 -330.18713 0 1003300 -330.19806 -330.19806 -22.027421 14.164709 -50.93298 -29.313993 -330.19806 0 1003400 -330.19826 -330.19826 2.8851345 2.8686421 3.1194764 2.667285 -330.19826 0 1003500 -330.19827 -330.19827 -0.34168563 -0.76986781 -0.1754444 -0.079744678 -330.19827 0 1003600 -330.19827 -330.19827 0.84906197 0.98010243 1.1879905 0.37909298 -330.19827 0 1003700 -330.19827 -330.19827 0.072805418 0.052975278 0.073764192 0.091676783 -330.19827 0 1003800 -330.19827 -330.19827 9.2572053e-05 0.0017717949 -0.00047692241 -0.0010171564 -330.19827 0 1003900 -330.19827 -330.19827 1.0453065e-06 7.140813e-05 -9.7130429e-05 2.8858219e-05 -330.19827 0 1004000 -330.19827 -330.19827 -1.0379539e-07 -4.5147222e-07 -2.9061581e-07 4.3070187e-07 -330.19827 0 1004031 -330.19827 -330.19827 -1.2699639e-08 -2.253353e-08 9.217539e-09 -2.4782927e-08 -330.19827 0 Loop time of 0.619129 on 1 procs for 787 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 = -330.187126948 -330.198266945 -330.198266945 Force two-norm initial, final = 1.5084 5.17619e-11 Force max component initial, final = 1.45026 3.07378e-11 Final line search alpha, max atom move = 1 3.07378e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50261 | 0.50261 | 0.50261 | 0.0 | 81.18 Neigh | 0.039314 | 0.039314 | 0.039314 | 0.0 | 6.35 Comm | 0.019609 | 0.019609 | 0.019609 | 0.0 | 3.17 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.12 Other | | 0.05669 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1004031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004031 -330.28688 -330.28688 -396.11161 -96.057577 21.37723 -1113.6545 -330.28688 0 1004100 -330.29766 -330.29766 -2.9829265 -34.943499 17.813719 8.1810004 -330.29766 0 1004200 -330.29775 -330.29775 -0.072011863 0.78578725 -0.92302195 -0.078800896 -330.29775 0 1004300 -330.29775 -330.29775 -0.094204279 0.4642779 -0.28650772 -0.46038301 -330.29775 0 1004400 -330.29775 -330.29775 -0.15155853 -0.15799189 -0.14298087 -0.15370282 -330.29775 0 1004500 -330.29775 -330.29775 0.00035653948 0.00040545973 0.00070573584 -4.1577121e-05 -330.29775 0 1004600 -330.29775 -330.29775 7.1847515e-07 -2.133574e-06 4.8385756e-06 -5.4957616e-07 -330.29775 0 1004689 -330.29775 -330.29775 -4.2847088e-08 2.7546265e-07 2.5913174e-07 -6.6313565e-07 -330.29775 0 Loop time of 0.492373 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.286877799 -330.297753995 -330.297753995 Force two-norm initial, final = 1.4417 2.20111e-09 Force max component initial, final = 1.38043 8.22212e-10 Final line search alpha, max atom move = 1 8.22212e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39742 | 0.39742 | 0.39742 | 0.0 | 80.72 Neigh | 0.035676 | 0.035676 | 0.035676 | 0.0 | 7.25 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.11 Other | | 0.04292 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1004689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004689 -330.37756 -330.37756 -353.27319 -132.66496 60.157384 -987.31199 -330.37756 0 1004700 -330.3855 -330.3855 -439.79988 -136.2848 -632.43864 -550.6762 -330.3855 0 1004800 -330.38688 -330.38688 25.17351 13.888192 41.773105 19.859233 -330.38688 0 1004900 -330.38694 -330.38694 0.93055667 4.3989815 1.4202599 -3.0275714 -330.38694 0 1005000 -330.38694 -330.38694 1.4676432 2.3243817 1.4613046 0.61724328 -330.38694 0 1005100 -330.38694 -330.38694 -1.3283509 -1.0138894 -1.4676113 -1.503552 -330.38694 0 1005200 -330.38694 -330.38694 0.00386812 0.035456908 -0.073551391 0.049698843 -330.38694 0 1005300 -330.38694 -330.38694 0.0001505227 8.8121023e-05 6.9659068e-06 0.00035648117 -330.38694 0 1005400 -330.38694 -330.38694 -6.7458202e-06 -6.3675252e-06 -6.7519375e-06 -7.1179979e-06 -330.38694 0 1005498 -330.38694 -330.38694 2.6825198e-09 6.5810192e-09 9.5808868e-10 5.0845169e-10 -330.38694 0 Loop time of 0.659652 on 1 procs for 809 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 = -330.377563433 -330.38694352 -330.38694352 Force two-norm initial, final = 1.28818 2.2785e-11 Force max component initial, final = 1.22342 8.15116e-12 Final line search alpha, max atom move = 1 8.15116e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53021 | 0.53021 | 0.53021 | 0.0 | 80.38 Neigh | 0.048944 | 0.048944 | 0.048944 | 0.0 | 7.42 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 3.22 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.11 Other | | 0.05838 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005498 -330.4508 -330.4508 -275.47608 -164.38382 102.38209 -764.42652 -330.4508 0 1005500 -330.45121 -330.45121 -67.497237 -113.3309 -120.24051 31.079702 -330.45121 0 1005600 -330.4572 -330.4572 -8.514982 -18.392025 -10.837494 3.6845729 -330.4572 0 1005700 -330.45724 -330.45724 3.3722636 4.7197665 2.160974 3.2360502 -330.45724 0 1005800 -330.45724 -330.45724 -0.096400234 0.19078716 -0.3134651 -0.16652276 -330.45724 0 1005900 -330.45724 -330.45724 -0.39051948 0.29945655 0.031049987 -1.502065 -330.45724 0 1006000 -330.45724 -330.45724 0.020383441 0.023002297 0.01999614 0.018151884 -330.45724 0 1006100 -330.45724 -330.45724 6.7981044e-05 -0.00027181897 0.00048335942 -7.5973182e-06 -330.45724 0 1006145 -330.45724 -330.45724 -5.4239801e-06 -1.9888598e-06 -2.8629173e-06 -1.1420163e-05 -330.45724 0 Loop time of 0.547005 on 1 procs for 647 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 = -330.450801625 -330.45724104 -330.45724104 Force two-norm initial, final = 1.01792 1.56599e-08 Force max component initial, final = 0.946955 1.41508e-08 Final line search alpha, max atom move = 1 1.41508e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45224 | 0.45224 | 0.45224 | 0.0 | 82.68 Neigh | 0.031796 | 0.031796 | 0.031796 | 0.0 | 5.81 Comm | 0.016241 | 0.016241 | 0.016241 | 0.0 | 2.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.11 Other | | 0.04601 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1006145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006145 -330.4995 -330.4995 -154.90497 -170.62432 143.9107 -438.00128 -330.4995 0 1006200 -330.50197 -330.50197 -0.60363225 0.1327417 -3.1482259 1.2045874 -330.50197 0 1006300 -330.50205 -330.50205 0.40108343 1.5521473 -0.36340371 0.014506754 -330.50205 0 1006400 -330.50205 -330.50205 0.52757672 -0.59100824 -0.67013515 2.8438735 -330.50205 0 1006500 -330.50205 -330.50205 0.01393549 0.007965704 -0.0057763999 0.039617165 -330.50205 0 1006600 -330.50205 -330.50205 0.0025501954 -0.0065160382 0.0010370271 0.013129597 -330.50205 0 1006700 -330.50205 -330.50205 -0.039594695 -0.035478991 -0.04028802 -0.043017073 -330.50205 0 1006800 -330.50205 -330.50205 -0.0071855568 -0.0064484415 -0.0084007811 -0.0067074477 -330.50205 0 1006900 -330.50205 -330.50205 -0.00083202411 -0.0011488742 -0.00091983543 -0.00042736271 -330.50205 0 1007000 -330.50205 -330.50205 3.7314386e-06 5.1849642e-06 2.1422718e-06 3.8670797e-06 -330.50205 0 1007100 -330.50205 -330.50205 2.477661e-08 5.9660563e-08 9.2664072e-08 -7.7994805e-08 -330.50205 0 1007200 -330.50205 -330.50205 1.0920873e-08 1.3555863e-08 -8.9780531e-09 2.8184809e-08 -330.50205 0 1007228 -330.50205 -330.50205 1.5319602e-09 2.0633672e-09 9.7296188e-10 1.5595515e-09 -330.50205 0 Loop time of 0.802139 on 1 procs for 1083 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 = -330.499496787 -330.502050972 -330.502050972 Force two-norm initial, final = 0.632484 4.01635e-12 Force max component initial, final = 0.542455 2.55526e-12 Final line search alpha, max atom move = 1 2.55526e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67324 | 0.67324 | 0.67324 | 0.0 | 83.93 Neigh | 0.029248 | 0.029248 | 0.029248 | 0.0 | 3.65 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 3.04 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.12 Other | | 0.07411 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 87 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 : 1007228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007228 -330.52069 -330.52069 -41.092258 -170.35541 178.75124 -131.6726 -330.52069 0 1007300 -330.52101 -330.52101 -0.34873541 -0.72337265 1.8867135 -2.2095471 -330.52101 0 1007400 -330.52102 -330.52102 -1.2229202 0.078295511 -3.1235223 -0.62353392 -330.52102 0 1007500 -330.52102 -330.52102 -0.095561079 -0.032701555 -0.14477739 -0.1092043 -330.52102 0 1007600 -330.52102 -330.52102 -0.99053614 0.052240496 -1.5909338 -1.4329151 -330.52102 0 1007700 -330.52102 -330.52102 -0.015037385 -0.024876028 -0.045871927 0.025635801 -330.52102 0 1007800 -330.52102 -330.52102 -0.0049933436 -0.018197139 -0.0042546591 0.0074717669 -330.52102 0 1007900 -330.52102 -330.52102 -0.00091672718 -0.00521902 0.0020748133 0.00039402517 -330.52102 0 1008000 -330.52102 -330.52102 1.9301925e-08 2.3179782e-08 8.7662803e-09 2.5959712e-08 -330.52102 0 1008066 -330.52102 -330.52102 9.9876814e-08 1.3572197e-07 6.3846073e-08 1.000624e-07 -330.52102 0 Loop time of 0.646595 on 1 procs for 838 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 = -330.520689632 -330.521019962 -330.521019962 Force two-norm initial, final = 0.351388 2.24341e-10 Force max component initial, final = 0.221346 1.6809e-10 Final line search alpha, max atom move = 1 1.6809e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54877 | 0.54877 | 0.54877 | 0.0 | 84.87 Neigh | 0.014516 | 0.014516 | 0.014516 | 0.0 | 2.25 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 3.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.0628 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 43 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 : 1008066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008066 -330.51714 -330.51714 39.322328 -191.08635 214.12204 94.931293 -330.51714 0 1008100 -330.51734 -330.51734 -11.460842 -10.264149 -22.109732 -2.0086444 -330.51734 0 1008200 -330.51735 -330.51735 1.58825 2.4170319 -0.89416734 3.2418853 -330.51735 0 1008300 -330.51735 -330.51735 0.60333412 1.0371546 -0.16233012 0.93517786 -330.51735 0 1008400 -330.51735 -330.51735 0.15598514 0.33144127 0.16794785 -0.031433722 -330.51735 0 1008500 -330.51735 -330.51735 -0.16854315 -0.2344757 -0.068107036 -0.20304671 -330.51735 0 1008600 -330.51735 -330.51735 -0.010797168 0.0045927454 -0.063504281 0.026520033 -330.51735 0 1008699 -330.51735 -330.51735 0.0018412054 -0.011730222 0.0035650549 0.013688783 -330.51735 0 Loop time of 0.462741 on 1 procs for 633 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 = -330.517136892 -330.517346274 -330.517346274 Force two-norm initial, final = 0.376973 2.31304e-05 Force max component initial, final = 0.265134 1.69495e-05 Final line search alpha, max atom move = 1 1.69495e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39709 | 0.39709 | 0.39709 | 0.0 | 85.81 Neigh | 0.0073457 | 0.0073457 | 0.0073457 | 0.0 | 1.59 Comm | 0.013647 | 0.013647 | 0.013647 | 0.0 | 2.95 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04396 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1008699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008699 -330.49406 -330.49406 122.36371 -202.20127 248.58564 320.70676 -330.49406 0 1008700 -330.49417 -330.49417 -195.91883 -307.14343 -127.26025 -153.3528 -330.49417 0 1008800 -330.49511 -330.49511 -2.3877834 -2.2899813 -3.2703222 -1.6030468 -330.49511 0 1008900 -330.49511 -330.49511 0.41208643 0.29169248 0.96897396 -0.024407152 -330.49511 0 1009000 -330.49511 -330.49511 0.7516165 -0.42747901 1.4851627 1.1971658 -330.49511 0 1009100 -330.49511 -330.49511 -0.0075899357 0.17864263 -0.041860389 -0.15955205 -330.49511 0 1009200 -330.49511 -330.49511 -0.010367373 -0.0010461542 -0.026378088 -0.0036778776 -330.49511 0 1009210 -330.49511 -330.49511 3.6851024e-05 -0.0019386116 0.00018820322 0.0018609614 -330.49511 0 Loop time of 0.38775 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.494060872 -330.495108355 -330.495108355 Force two-norm initial, final = 0.574691 4.58786e-06 Force max component initial, final = 0.397124 2.40157e-06 Final line search alpha, max atom move = 1 2.40157e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32647 | 0.32647 | 0.32647 | 0.0 | 84.20 Neigh | 0.012773 | 0.012773 | 0.012773 | 0.0 | 3.29 Comm | 0.01179 | 0.01179 | 0.01179 | 0.0 | 3.04 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.12 Other | | 0.03613 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1009210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009210 -330.45862 -330.45862 160.90274 -204.98155 249.85973 437.83002 -330.45862 0 1009300 -330.46036 -330.46036 -0.45853228 -1.8810171 -0.19539918 0.70081945 -330.46036 0 1009400 -330.46037 -330.46037 -1.2660977 0.095062371 -2.7537874 -1.1395681 -330.46037 0 1009500 -330.46037 -330.46037 -0.22580534 -0.6262633 0.086122446 -0.13727518 -330.46037 0 1009600 -330.46037 -330.46037 0.065723108 -0.020083729 0.16026768 0.056985367 -330.46037 0 1009700 -330.46037 -330.46037 0.066236324 0.11594144 -0.076904736 0.15967227 -330.46037 0 1009800 -330.46037 -330.46037 0.026862525 0.035589769 -0.033077688 0.078075495 -330.46037 0 1009900 -330.46037 -330.46037 0.0053847885 0.0031846989 0.0020331047 0.010936562 -330.46037 0 1010000 -330.46037 -330.46037 0.0010905894 0.0013021604 0.0016917319 0.00027787582 -330.46037 0 1010100 -330.46037 -330.46037 5.2920532e-08 -1.4608247e-07 1.7779994e-07 1.2704413e-07 -330.46037 0 1010133 -330.46037 -330.46037 1.3996006e-08 3.6297693e-08 -1.4694121e-09 7.1597385e-09 -330.46037 0 Loop time of 0.703818 on 1 procs for 923 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 = -330.458623355 -330.460367262 -330.460367262 Force two-norm initial, final = 0.694134 1.05342e-10 Force max component initial, final = 0.542203 4.49704e-11 Final line search alpha, max atom move = 1 4.49704e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 84.47 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.87 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 3.06 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.06655 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1010133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010133 -330.41759 -330.41759 167.83968 -192.27009 228.08196 467.70718 -330.41759 0 1010200 -330.41946 -330.41946 14.911836 15.250043 14.218808 15.266656 -330.41946 0 1010300 -330.41948 -330.41948 0.11951013 0.66087296 -0.56637115 0.26402857 -330.41948 0 1010400 -330.41948 -330.41948 0.31535656 0.13350075 0.27052006 0.54204887 -330.41948 0 1010500 -330.41948 -330.41948 -0.017438288 0.081868025 -0.042891216 -0.091291674 -330.41948 0 1010600 -330.41948 -330.41948 -0.0073481343 -0.0079037535 0.0099321899 -0.02407284 -330.41948 0 1010602 -330.41948 -330.41948 -0.00050050433 -0.0016224988 -0.0015823758 0.0017033616 -330.41948 0 Loop time of 0.347402 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 = -330.417592741 -330.419484735 -330.419484735 Force two-norm initial, final = 0.709475 8.14398e-06 Force max component initial, final = 0.579264 2.10935e-06 Final line search alpha, max atom move = 1 2.10935e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 81.90 Neigh | 0.02032 | 0.02032 | 0.02032 | 0.0 | 5.85 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 3.17 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.12 Other | | 0.03104 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1010602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010602 -330.37632 -330.37632 158.94977 -157.57627 194.28431 440.14127 -330.37632 0 1010700 -330.37795 -330.37795 -0.56914608 -0.6869268 4.1886084 -5.2091199 -330.37795 0 1010800 -330.37796 -330.37796 0.77722921 1.846432 -0.24520516 0.73046081 -330.37796 0 1010900 -330.37796 -330.37796 0.015825214 0.13059241 -0.038966103 -0.044150663 -330.37796 0 1011000 -330.37796 -330.37796 0.019472381 0.035340182 -0.020988035 0.044064997 -330.37796 0 1011100 -330.37796 -330.37796 0.00017765114 0.00027297252 8.7295479e-05 0.00017268541 -330.37796 0 1011200 -330.37796 -330.37796 3.2724777e-06 1.6056948e-05 -7.1771958e-06 9.3768065e-07 -330.37796 0 1011300 -330.37796 -330.37796 6.3942846e-07 1.9142813e-06 -4.9162227e-07 4.9562633e-07 -330.37796 0 1011400 -330.37796 -330.37796 -1.7260236e-09 -2.4832398e-09 -3.047327e-09 3.52496e-10 -330.37796 0 1011448 -330.37796 -330.37796 -1.700529e-09 -2.6336334e-09 -1.310574e-09 -1.1573797e-09 -330.37796 0 Loop time of 0.612255 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376322705 -330.377955705 -330.377955705 Force two-norm initial, final = 0.648745 4.17087e-12 Force max component initial, final = 0.545184 3.26326e-12 Final line search alpha, max atom move = 1 3.26326e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51376 | 0.51376 | 0.51376 | 0.0 | 83.91 Neigh | 0.022274 | 0.022274 | 0.022274 | 0.0 | 3.64 Comm | 0.018701 | 0.018701 | 0.018701 | 0.0 | 3.05 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.12 Other | | 0.05664 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1011448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011448 -330.33915 -330.33915 144.20181 -97.339597 154.92426 375.02077 -330.33915 0 1011500 -330.3403 -330.3403 -1.4819829 5.0701587 -5.5949419 -3.9211655 -330.3403 0 1011600 -330.34033 -330.34033 -0.95790669 0.55606866 -2.7360438 -0.69374492 -330.34033 0 1011700 -330.34033 -330.34033 0.39443829 0.55528806 0.52621291 0.10181392 -330.34033 0 1011800 -330.34033 -330.34033 -0.010578183 -0.015917 -0.035487857 0.019670308 -330.34033 0 1011900 -330.34033 -330.34033 3.4569444e-06 -0.00010275811 -7.8574999e-05 0.00019170395 -330.34033 0 1012000 -330.34033 -330.34033 2.9609392e-07 1.5635482e-05 1.183081e-05 -2.657801e-05 -330.34033 0 1012100 -330.34033 -330.34033 7.3523769e-08 9.663971e-08 6.6213679e-08 5.7717919e-08 -330.34033 0 1012115 -330.34033 -330.34033 -4.8429705e-08 -4.9903995e-08 -5.2153857e-08 -4.3231264e-08 -330.34033 0 Loop time of 0.569752 on 1 procs for 667 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.339151482 -330.340330545 -330.340330545 Force two-norm initial, final = 0.536143 1.1886e-10 Force max component initial, final = 0.464571 6.46103e-11 Final line search alpha, max atom move = 1 6.46103e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48052 | 0.48052 | 0.48052 | 0.0 | 84.34 Neigh | 0.015406 | 0.015406 | 0.015406 | 0.0 | 2.70 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 4.46 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.11 Other | | 0.04761 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1012115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012115 -330.3096 -330.3096 123.01674 -26.702537 112.06493 283.68783 -330.3096 0 1012200 -330.31028 -330.31028 0.23116221 0.12566711 0.85482325 -0.28700372 -330.31028 0 1012300 -330.31028 -330.31028 0.27777804 0.48960008 0.26838247 0.075351575 -330.31028 0 1012400 -330.31028 -330.31028 0.27711136 0.42472472 0.359674 0.046935374 -330.31028 0 1012500 -330.31028 -330.31028 -0.0028878345 0.051035648 -0.03780328 -0.021895872 -330.31028 0 1012600 -330.31028 -330.31028 -0.0024865466 0.0034385615 0.015157319 -0.02605552 -330.31028 0 1012700 -330.31028 -330.31028 -0.011317812 -0.033135112 0.0030410223 -0.0038593458 -330.31028 0 1012800 -330.31028 -330.31028 -1.1512439e-05 8.7799573e-05 -0.00049511159 0.0003727747 -330.31028 0 1012900 -330.31028 -330.31028 -2.1927875e-06 1.7550249e-07 1.0604213e-06 -7.8142862e-06 -330.31028 0 1013000 -330.31028 -330.31028 7.1572349e-08 5.5524244e-09 4.8234611e-08 1.6093001e-07 -330.31028 0 1013014 -330.31028 -330.31028 5.8831365e-09 3.8038626e-09 7.0519498e-09 6.7935973e-09 -330.31028 0 Loop time of 0.737009 on 1 procs for 899 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 = -330.309595133 -330.310284853 -330.310284853 Force two-norm initial, final = 0.394802 1.50131e-11 Force max component initial, final = 0.351465 8.73742e-12 Final line search alpha, max atom move = 1 8.73742e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 87.04 Neigh | 0.0091631 | 0.0091631 | 0.0091631 | 0.0 | 1.24 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 2.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.11 Other | | 0.06695 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1013014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013014 -330.29007 -330.29007 83.232166 15.852971 64.798655 169.04487 -330.29007 0 1013100 -330.29034 -330.29034 1.7090154 2.8917457 1.7768474 0.45845323 -330.29034 0 1013200 -330.29034 -330.29034 1.5569842 2.0469589 1.5764812 1.0475126 -330.29034 0 1013300 -330.29034 -330.29034 0.9223163 1.1061639 0.42753599 1.233249 -330.29034 0 1013400 -330.29034 -330.29034 0.44803051 0.44656196 0.26864055 0.62888901 -330.29034 0 1013500 -330.29034 -330.29034 0.13495502 0.037092855 0.25993349 0.1078387 -330.29034 0 1013600 -330.29034 -330.29034 0.041030527 0.066438281 0.037475074 0.019178227 -330.29034 0 1013700 -330.29034 -330.29034 0.0092722536 0.0044998825 0.010271922 0.013044956 -330.29034 0 1013800 -330.29034 -330.29034 2.4209432e-06 1.7714916e-08 1.0679766e-05 -3.4346516e-06 -330.29034 0 1013900 -330.29034 -330.29034 -4.9592663e-08 -1.0010549e-08 -6.5153004e-08 -7.3614437e-08 -330.29034 0 1013973 -330.29034 -330.29034 1.722679e-08 3.7111086e-08 2.7586256e-09 1.181066e-08 -330.29034 0 Loop time of 0.788942 on 1 procs for 959 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 = -330.29007254 -330.290341785 -330.290341785 Force two-norm initial, final = 0.235439 4.90716e-11 Force max component initial, final = 0.209452 4.59846e-11 Final line search alpha, max atom move = 1 4.59846e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68769 | 0.68769 | 0.68769 | 0.0 | 87.17 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.45 Comm | 0.021114 | 0.021114 | 0.021114 | 0.0 | 2.68 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.11 Other | | 0.06767 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1013973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013973 -330.28166 -330.28166 18.879978 7.2780758 13.487534 35.874323 -330.28166 0 1014000 -330.28169 -330.28169 0.65916521 -0.50731981 2.0638063 0.42100911 -330.28169 0 1014100 -330.28169 -330.28169 -0.46990157 -0.51694818 -0.13216108 -0.76059546 -330.28169 0 1014200 -330.28169 -330.28169 -0.16248376 0.23146219 -0.27520791 -0.44370558 -330.28169 0 1014300 -330.28169 -330.28169 -0.14363821 -0.042673623 -0.27579833 -0.11244267 -330.28169 0 1014400 -330.28169 -330.28169 0.0017354186 -0.0012933083 -0.088847419 0.095346983 -330.28169 0 1014473 -330.28169 -330.28169 -0.045250132 -0.0440103 -0.048121527 -0.043618568 -330.28169 0 Loop time of 0.425729 on 1 procs for 500 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281655798 -330.281687288 -330.281687288 Force two-norm initial, final = 0.0540511 0.000101019 Force max component initial, final = 0.0444523 5.96291e-05 Final line search alpha, max atom move = 1 5.96291e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36635 | 0.36635 | 0.36635 | 0.0 | 86.05 Neigh | 0.0057352 | 0.0057352 | 0.0057352 | 0.0 | 1.35 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 4.30 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.11 Other | | 0.03481 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014473 -330.28454 -330.28454 -55.319277 -25.31792 -38.59374 -102.04617 -330.28454 0 1014500 -330.28461 -330.28461 -6.1884422 -16.185635 0.1259353 -2.5056272 -330.28461 0 1014600 -330.28462 -330.28462 -0.3980606 -0.16101635 -1.5076319 0.47446649 -330.28462 0 1014700 -330.28462 -330.28462 -1.3590236 -0.55965619 -1.6858905 -1.831524 -330.28462 0 1014800 -330.28462 -330.28462 -0.36357791 -0.55543299 -0.17890461 -0.35639614 -330.28462 0 1014900 -330.28462 -330.28462 -0.21642777 -0.58934002 -0.031207219 -0.028736063 -330.28462 0 1015000 -330.28462 -330.28462 -0.085896919 -0.20204391 -0.0085765536 -0.047070291 -330.28462 0 1015100 -330.28462 -330.28462 -0.024238489 -0.054383777 -0.0048276849 -0.013504004 -330.28462 0 1015200 -330.28462 -330.28462 -0.0026127633 0.0093452942 -0.014787335 -0.0023962494 -330.28462 0 1015300 -330.28462 -330.28462 -2.8552513e-05 -2.994192e-05 -2.5050017e-05 -3.0665602e-05 -330.28462 0 1015400 -330.28462 -330.28462 -1.3452598e-07 1.4976684e-07 -3.9699919e-07 -1.5634559e-07 -330.28462 0 1015416 -330.28462 -330.28462 -1.2308146e-08 3.081873e-08 7.3412619e-08 -1.4115579e-07 -330.28462 0 Loop time of 0.751121 on 1 procs for 943 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.284543203 -330.284619238 -330.284619238 Force two-norm initial, final = 0.142638 5.58241e-10 Force max component initial, final = 0.126449 1.7491e-10 Final line search alpha, max atom move = 1 1.7491e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6561 | 0.6561 | 0.6561 | 0.0 | 87.35 Neigh | 0.0090592 | 0.0090592 | 0.0090592 | 0.0 | 1.21 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 2.70 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.12 Other | | 0.06462 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1015416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015416 -330.29852 -330.29852 -115.20313 -30.393948 -87.227567 -227.98786 -330.29852 0 1015500 -330.29891 -330.29891 4.1623911 0.60080389 6.7909812 5.0953882 -330.29891 0 1015600 -330.29891 -330.29891 -0.04319506 -0.091115523 -0.15596184 0.11749218 -330.29891 0 1015700 -330.29891 -330.29891 -0.07147646 -0.07398965 -0.092263929 -0.048175801 -330.29891 0 1015800 -330.29891 -330.29891 -0.0071206712 -0.021482201 -0.014614334 0.014734522 -330.29891 0 1015900 -330.29891 -330.29891 -2.0597152e-05 -9.5310253e-05 7.2047189e-05 -3.8528392e-05 -330.29891 0 1016000 -330.29891 -330.29891 -0.00016216578 3.7185218e-05 -0.00022715055 -0.00029653202 -330.29891 0 1016100 -330.29891 -330.29891 -8.9239337e-06 -9.2421572e-06 -9.0908446e-06 -8.4387992e-06 -330.29891 0 1016200 -330.29891 -330.29891 -3.3775409e-09 -1.5613468e-09 3.1668964e-09 -1.1738172e-08 -330.29891 0 1016273 -330.29891 -330.29891 2.8244881e-09 3.9413559e-09 -7.688799e-10 5.3009882e-09 -330.29891 0 Loop time of 0.707261 on 1 procs for 857 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29852479 -330.298912916 -330.298912916 Force two-norm initial, final = 0.314171 1.91009e-11 Force max component initial, final = 0.282494 6.56834e-12 Final line search alpha, max atom move = 1 6.56834e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62342 | 0.62342 | 0.62342 | 0.0 | 88.15 Neigh | 0.0091748 | 0.0091748 | 0.0091748 | 0.0 | 1.30 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.51 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.11 Other | | 0.05606 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016273 -330.32259 -330.32259 -150.5345 12.411627 -130.32929 -333.68585 -330.32259 0 1016300 -330.32336 -330.32336 32.290445 49.778769 49.740482 -2.6479166 -330.32336 0 1016400 -330.32345 -330.32345 -2.9761638 -6.6426042 -14.000565 11.714678 -330.32345 0 1016500 -330.32346 -330.32346 -0.314569 0.46265061 -1.0490197 -0.35733792 -330.32346 0 1016600 -330.32346 -330.32346 -0.17670224 -0.30856629 -0.59024425 0.36870383 -330.32346 0 1016700 -330.32346 -330.32346 -4.7981118e-05 -0.0032402978 0.00097099865 0.0021253558 -330.32346 0 1016800 -330.32346 -330.32346 2.3062883e-06 -7.3044907e-07 -1.211306e-05 1.9762374e-05 -330.32346 0 1016892 -330.32346 -330.32346 4.1778625e-06 3.8357973e-06 -1.0666833e-05 1.9364623e-05 -330.32346 0 Loop time of 0.56211 on 1 procs for 619 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 = -330.322593778 -330.323456155 -330.323456155 Force two-norm initial, final = 0.458245 2.87828e-08 Force max component initial, final = 0.413421 2.39929e-08 Final line search alpha, max atom move = 1 2.39929e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45096 | 0.45096 | 0.45096 | 0.0 | 80.23 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 6.63 Comm | 0.015876 | 0.015876 | 0.015876 | 0.0 | 2.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.05726 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1016892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016892 -330.35455 -330.35455 -170.69218 76.667456 -168.70864 -420.03537 -330.35455 0 1016900 -330.35562 -330.35562 -24.400984 -51.053602 3.9889284 -26.13828 -330.35562 0 1017000 -330.35595 -330.35595 0.44058709 1.0536366 0.30957736 -0.041452646 -330.35595 0 1017100 -330.35596 -330.35596 0.8961512 1.1371299 1.3169494 0.23437434 -330.35596 0 1017200 -330.35596 -330.35596 0.27488814 0.74741827 0.28590937 -0.20866321 -330.35596 0 1017300 -330.35596 -330.35596 -7.2881199e-05 0.00030883302 0.00081379128 -0.0013412679 -330.35596 0 1017325 -330.35596 -330.35596 0.0096215578 0.0097360002 0.0058349213 0.013293752 -330.35596 0 Loop time of 0.374431 on 1 procs for 433 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354551514 -330.355960561 -330.355960561 Force two-norm initial, final = 0.586154 2.17828e-05 Force max component initial, final = 0.52034 1.64699e-05 Final line search alpha, max atom move = 1 1.64699e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29759 | 0.29759 | 0.29759 | 0.0 | 79.48 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 6.04 Comm | 0.010136 | 0.010136 | 0.010136 | 0.0 | 2.71 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.10 Other | | 0.04364 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1017325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017325 -330.3913 -330.3913 -186.98311 127.95983 -203.92783 -484.98132 -330.3913 0 1017400 -330.39321 -330.39321 -1.4311875 0.63343065 -2.4326152 -2.4943778 -330.39321 0 1017500 -330.39323 -330.39323 -7.9554392 -5.3461594 -11.868419 -6.6517396 -330.39323 0 1017600 -330.39323 -330.39323 0.0082636347 0.019913264 0.034917652 -0.030040011 -330.39323 0 1017700 -330.39323 -330.39323 0.0002695122 -0.00046736287 -0.00036488315 0.0016407826 -330.39323 0 1017800 -330.39323 -330.39323 -2.2709815e-07 2.4267012e-07 -6.5937619e-07 -2.6458837e-07 -330.39323 0 1017873 -330.39323 -330.39323 -5.6606764e-09 1.2124099e-08 -2.0588327e-08 -8.5178009e-09 -330.39323 0 Loop time of 0.47952 on 1 procs for 548 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 = -330.391297672 -330.393234413 -330.393234413 Force two-norm initial, final = 0.690012 3.4847e-11 Force max component initial, final = 0.600711 2.54997e-11 Final line search alpha, max atom move = 1 2.54997e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38934 | 0.38934 | 0.38934 | 0.0 | 81.19 Neigh | 0.027191 | 0.027191 | 0.027191 | 0.0 | 5.67 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 2.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.11 Other | | 0.04823 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1017873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017873 -330.42899 -330.42899 -195.82897 158.68577 -234.44625 -511.72644 -330.42899 0 1017900 -330.431 -330.431 83.024001 82.937912 144.84091 21.293181 -330.431 0 1018000 -330.43123 -330.43123 -0.088273305 -0.21200076 -0.45793995 0.4051208 -330.43123 0 1018100 -330.43123 -330.43123 -0.58997788 -0.98548779 -0.56419791 -0.22024793 -330.43123 0 1018200 -330.43123 -330.43123 -0.013915038 -0.037225912 -0.012803825 0.0082846236 -330.43123 0 1018290 -330.43123 -330.43123 -0.00023166472 0.00034241418 0.0030247577 -0.004062166 -330.43123 0 Loop time of 0.353653 on 1 procs for 417 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 = -330.428986104 -330.431233226 -330.431233226 Force two-norm initial, final = 0.743995 6.32514e-06 Force max component initial, final = 0.63374 5.03157e-06 Final line search alpha, max atom move = 1 5.03157e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2592 | 0.2592 | 0.2592 | 0.0 | 73.29 Neigh | 0.021742 | 0.021742 | 0.021742 | 0.0 | 6.15 Comm | 0.018295 | 0.018295 | 0.018295 | 0.0 | 5.17 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.10 Other | | 0.05399 | | | 15.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1018290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018290 -330.46246 -330.46246 -182.19341 178.65273 -254.75631 -470.47666 -330.46246 0 1018300 -330.46396 -330.46396 37.483364 10.408315 7.9287326 94.113044 -330.46396 0 1018400 -330.4645 -330.4645 -0.18737476 1.2631507 2.1996106 -4.0248856 -330.4645 0 1018500 -330.4645 -330.4645 0.99262961 0.662342 1.536995 0.77855183 -330.4645 0 1018600 -330.4645 -330.4645 -0.4391125 0.34181353 -0.040365394 -1.6187856 -330.4645 0 1018700 -330.4645 -330.4645 -0.37961623 -0.21270539 -0.51580228 -0.41034102 -330.4645 0 1018800 -330.4645 -330.4645 -0.001918349 -0.0026139005 0.0058877716 -0.009028918 -330.4645 0 1018900 -330.4645 -330.4645 -0.00034542115 0.0014692559 -0.00048609404 -0.0020194254 -330.4645 0 1019000 -330.4645 -330.4645 2.5791736e-05 2.6935574e-05 2.3058826e-05 2.7380807e-05 -330.4645 0 1019068 -330.4645 -330.4645 -8.3120207e-09 -1.6960807e-08 1.2121188e-09 -9.187374e-09 -330.4645 0 Loop time of 0.654867 on 1 procs for 778 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 = -330.462456047 -330.464503558 -330.464503558 Force two-norm initial, final = 0.716059 2.81643e-11 Force max component initial, final = 0.582558 2.09907e-11 Final line search alpha, max atom move = 1 2.09907e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5469 | 0.5469 | 0.5469 | 0.0 | 83.51 Neigh | 0.035557 | 0.035557 | 0.035557 | 0.0 | 5.43 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 2.76 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.05348 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1019068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019068 -330.48469 -330.48469 -129.8949 195.55718 -256.29716 -328.94471 -330.48469 0 1019100 -330.48578 -330.48578 42.296943 41.886578 32.787791 52.216459 -330.48578 0 1019200 -330.48588 -330.48588 -0.13739684 -0.38855441 -0.22151166 0.19787553 -330.48588 0 1019300 -330.48589 -330.48589 0.058298227 0.024840196 -0.015298308 0.16535279 -330.48589 0 1019400 -330.48589 -330.48589 0.00093315355 0.0022371558 0.002011735 -0.0014494302 -330.48589 0 1019425 -330.48589 -330.48589 0.00043893676 -0.0012449897 -0.017517695 0.020079495 -330.48589 0 Loop time of 0.311955 on 1 procs for 357 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 = -330.484690274 -330.485886285 -330.485886285 Force two-norm initial, final = 0.581776 3.35367e-05 Force max component initial, final = 0.407244 2.48621e-05 Final line search alpha, max atom move = 1 2.48621e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25602 | 0.25602 | 0.25602 | 0.0 | 82.07 Neigh | 0.021334 | 0.021334 | 0.021334 | 0.0 | 6.84 Comm | 0.0090647 | 0.0090647 | 0.0090647 | 0.0 | 2.91 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.10 Other | | 0.02517 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 58 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 : 1019425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019425 -330.48777 -330.48777 -32.240927 209.93865 -231.62051 -75.040923 -330.48777 0 1019500 -330.48801 -330.48801 -4.2592243 -7.9456086 -9.4409921 4.6089277 -330.48801 0 1019600 -330.48801 -330.48801 5.5902899 5.9925273 1.0241229 9.7542194 -330.48801 0 1019700 -330.48801 -330.48801 0.41203798 0.93490449 0.57726052 -0.27605108 -330.48801 0 1019800 -330.48801 -330.48801 -0.080573207 -0.30343809 -0.098077245 0.15979571 -330.48801 0 1019900 -330.48801 -330.48801 0.0079237513 0.0095592592 0.0063008228 0.0079111719 -330.48801 0 1020000 -330.48801 -330.48801 -0.00060238156 -0.00040845921 -0.00077327001 -0.00062541548 -330.48801 0 1020046 -330.48801 -330.48801 -1.8907741e-06 5.9768168e-07 -5.1027692e-06 -1.1672349e-06 -330.48801 0 Loop time of 0.497521 on 1 procs for 621 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 = -330.487766595 -330.488014925 -330.488014925 Force two-norm initial, final = 0.400308 1.69368e-08 Force max component initial, final = 0.286719 6.3183e-09 Final line search alpha, max atom move = 1 6.3183e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42394 | 0.42394 | 0.42394 | 0.0 | 85.21 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 3.06 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.86 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04345 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1020046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020046 -330.46519 -330.46519 126.81065 250.49238 -192.45897 322.39855 -330.46519 0 1020100 -330.46624 -330.46624 7.1708969 10.08585 3.6851429 7.7416981 -330.46624 0 1020200 -330.46628 -330.46628 -0.67380101 -1.1034979 -0.6462562 -0.27164895 -330.46628 0 1020300 -330.46628 -330.46628 1.1175067 1.6454027 0.53559803 1.1715193 -330.46628 0 1020400 -330.46628 -330.46628 -0.049432237 -0.048930986 -0.096994439 -0.0023712866 -330.46628 0 1020500 -330.46628 -330.46628 -0.00015551099 -0.0010534552 -0.00052185743 0.0011087797 -330.46628 0 1020600 -330.46628 -330.46628 -1.4467374e-06 6.1049626e-06 -5.6320726e-06 -4.8131022e-06 -330.46628 0 1020644 -330.46628 -330.46628 -2.6517429e-07 1.8520301e-06 -2.5255766e-06 -1.2197635e-07 -330.46628 0 Loop time of 0.447391 on 1 procs for 598 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 = -330.465192234 -330.466280746 -330.466280746 Force two-norm initial, final = 0.570806 4.03417e-09 Force max component initial, final = 0.399079 3.12761e-09 Final line search alpha, max atom move = 1 3.12761e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36426 | 0.36426 | 0.36426 | 0.0 | 81.42 Neigh | 0.026633 | 0.026633 | 0.026633 | 0.0 | 5.95 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 3.24 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04138 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1020644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020644 -330.41237 -330.41237 343.45028 315.80455 -152.39497 866.94127 -330.41237 0 1020700 -330.41788 -330.41788 -1.5406401 7.9190596 -1.4434875 -11.097492 -330.41788 0 1020800 -330.41806 -330.41806 0.17006875 1.6720451 -3.0458398 1.8840009 -330.41806 0 1020900 -330.41806 -330.41806 -0.45848788 -0.954834 0.044066574 -0.46469622 -330.41806 0 1021000 -330.41806 -330.41806 -0.16566642 -0.15814344 1.0744921 -1.4133479 -330.41806 0 1021100 -330.41806 -330.41806 0.37946525 0.64759977 0.1839188 0.30687719 -330.41806 0 1021200 -330.41806 -330.41806 -0.0019731396 -0.029163013 -0.0031668944 0.026410489 -330.41806 0 1021300 -330.41806 -330.41806 0.00084737593 0.0012767996 0.0014954393 -0.00023011109 -330.41806 0 1021332 -330.41806 -330.41806 -2.8901563e-06 -0.00046543794 -6.7758288e-05 0.00052452576 -330.41806 0 Loop time of 0.523573 on 1 procs for 688 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 = -330.412371695 -330.418059058 -330.418059058 Force two-norm initial, final = 1.19623 9.05304e-07 Force max component initial, final = 1.07325 6.4919e-07 Final line search alpha, max atom move = 1 6.4919e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42428 | 0.42428 | 0.42428 | 0.0 | 81.04 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 6.26 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.24 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.04879 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1021332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021332 -330.33607 -330.33607 465.27336 284.39535 -106.39057 1217.8153 -330.33607 0 1021400 -330.34615 -330.34615 8.5912451 -16.257195 -19.907676 61.938606 -330.34615 0 1021500 -330.34636 -330.34636 0.26366369 -1.9265051 5.4203207 -2.7028245 -330.34636 0 1021600 -330.34636 -330.34636 -0.25088141 0.35087044 0.14663765 -1.2501523 -330.34636 0 1021700 -330.34636 -330.34636 0.34313258 0.34453303 0.34263504 0.34222967 -330.34636 0 1021800 -330.34636 -330.34636 -0.11209605 -0.060838674 -0.091464826 -0.18398466 -330.34636 0 1021900 -330.34636 -330.34636 -0.025482026 -0.025011176 -0.018704592 -0.032730309 -330.34636 0 1022000 -330.34636 -330.34636 -0.013464083 -0.028841851 0.0061165738 -0.017666972 -330.34636 0 1022037 -330.34636 -330.34636 -0.0338344 -0.037270656 -0.031433848 -0.032798697 -330.34636 0 Loop time of 0.499253 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336070761 -330.346357999 -330.346357999 Force two-norm initial, final = 1.61095 8.56674e-05 Force max component initial, final = 1.508 4.61702e-05 Final line search alpha, max atom move = 1 4.61702e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40872 | 0.40872 | 0.40872 | 0.0 | 81.87 Neigh | 0.028622 | 0.028622 | 0.028622 | 0.0 | 5.73 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.21 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.04517 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022037 -330.24593 -330.24593 512.38819 209.22901 -60.331966 1388.2675 -330.24593 0 1022100 -330.25854 -330.25854 -12.879949 1.3040961 -15.61657 -24.327374 -330.25854 0 1022200 -330.25874 -330.25874 -2.6094813 2.0282233 -5.4608697 -4.3957975 -330.25874 0 1022300 -330.25874 -330.25874 -0.6918845 -0.78004094 -0.22225358 -1.073359 -330.25874 0 1022400 -330.25874 -330.25874 -0.02886175 0.014180513 -0.059843203 -0.04092256 -330.25874 0 1022500 -330.25874 -330.25874 0.00048667303 0.011156342 0.0032933903 -0.012989713 -330.25874 0 1022600 -330.25874 -330.25874 0.0042435117 0.007858914 0.00022460868 0.0046470125 -330.25874 0 1022606 -330.25874 -330.25874 0.0046156155 -0.0028602596 0.010225767 0.0064813386 -330.25874 0 Loop time of 0.407196 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.245927091 -330.258744602 -330.258744602 Force two-norm initial, final = 1.80676 1.95993e-05 Force max component initial, final = 1.71962 1.26726e-05 Final line search alpha, max atom move = 1 1.26726e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32378 | 0.32378 | 0.32378 | 0.0 | 79.51 Neigh | 0.033591 | 0.033591 | 0.033591 | 0.0 | 8.25 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.33 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03571 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022606 -330.14968 -330.14968 525.78767 138.76186 -18.50876 1457.1099 -330.14968 0 1022700 -330.16325 -330.16325 4.792626 13.311129 7.1896676 -6.1229187 -330.16325 0 1022800 -330.16333 -330.16333 -0.005322926 -0.039998666 -0.031613164 0.055643052 -330.16333 0 1022900 -330.16333 -330.16333 -0.013156671 -0.017328177 -0.026621082 0.0044792457 -330.16333 0 1023000 -330.16333 -330.16333 -0.00011518275 0.002517899 0.00022971671 -0.003093164 -330.16333 0 1023015 -330.16333 -330.16333 6.2777366e-05 -0.0022278379 0.00044650184 0.0019696681 -330.16333 0 Loop time of 0.300259 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149679218 -330.163331243 -330.163331243 Force two-norm initial, final = 1.88299 3.77467e-06 Force max component initial, final = 1.80553 2.76222e-06 Final line search alpha, max atom move = 1 2.76222e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2318 | 0.2318 | 0.2318 | 0.0 | 77.20 Neigh | 0.032031 | 0.032031 | 0.032031 | 0.0 | 10.67 Comm | 0.01024 | 0.01024 | 0.01024 | 0.0 | 3.41 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.12 Other | | 0.02578 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023015 -330.05398 -330.05398 518.77178 84.452022 13.698078 1458.1652 -330.05398 0 1023100 -330.06702 -330.06702 -4.7257863 3.9476052 2.1279433 -20.252907 -330.06702 0 1023200 -330.0672 -330.0672 -0.84623538 -0.71061849 -0.84996384 -0.97812382 -330.0672 0 1023300 -330.0672 -330.0672 -0.16286262 -0.23215747 -0.15985959 -0.096570806 -330.0672 0 1023400 -330.0672 -330.0672 0.043165816 0.025859943 -0.0030761186 0.10671362 -330.0672 0 1023500 -330.0672 -330.0672 0.064468282 0.05134913 0.085222887 0.056832827 -330.0672 0 1023600 -330.0672 -330.0672 0.0078149082 0.007606251 -0.019929587 0.03576806 -330.0672 0 1023700 -330.0672 -330.0672 0.017458018 0.022790754 0.014431512 0.015151789 -330.0672 0 1023800 -330.0672 -330.0672 3.669119e-06 -0.0002523455 0.00027006824 -6.7153832e-06 -330.0672 0 1023900 -330.0672 -330.0672 4.5574275e-06 8.0831905e-06 1.5218563e-06 4.0672357e-06 -330.0672 0 1023968 -330.0672 -330.0672 -2.0020199e-09 -5.8134273e-09 -1.2300055e-08 1.2107422e-08 -330.0672 0 Loop time of 0.697594 on 1 procs for 953 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 = -330.053984629 -330.067202879 -330.067202879 Force two-norm initial, final = 1.87829 3.38647e-11 Force max component initial, final = 1.80752 1.52529e-11 Final line search alpha, max atom move = 1 1.52529e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56875 | 0.56875 | 0.56875 | 0.0 | 81.53 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 5.82 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 3.21 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06483 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023968 -329.96379 -329.96379 493.94182 44.009464 34.125417 1403.6906 -329.96379 0 1024000 -329.97512 -329.97512 -5.3398 11.889481 13.822973 -41.731853 -329.97512 0 1024100 -329.97565 -329.97565 3.2157376 0.99902554 6.2576428 2.3905446 -329.97565 0 1024200 -329.97565 -329.97565 0.55180892 0.95079244 0.31950135 0.38513298 -329.97565 0 1024300 -329.97566 -329.97566 -0.14549448 -0.43123133 -0.28862871 0.28337659 -329.97566 0 1024400 -329.97566 -329.97566 0.031471424 0.042964323 0.012545891 0.038904057 -329.97566 0 1024500 -329.97566 -329.97566 -0.00097784457 -0.00095073154 -0.00094902365 -0.0010337785 -329.97566 0 1024600 -329.97566 -329.97566 -9.1754382e-08 -1.4910822e-07 -5.1679498e-08 -7.4475431e-08 -329.97566 0 1024672 -329.97566 -329.97566 7.4499331e-09 2.2263024e-08 -5.4246993e-09 5.5114745e-09 -329.97566 0 Loop time of 0.533019 on 1 procs for 704 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 = -329.963792822 -329.975655543 -329.975655543 Force two-norm initial, final = 1.80525 1.10107e-10 Force max component initial, final = 1.74067 2.87691e-11 Final line search alpha, max atom move = 1 2.87691e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42999 | 0.42999 | 0.42999 | 0.0 | 80.67 Neigh | 0.035303 | 0.035303 | 0.035303 | 0.0 | 6.62 Comm | 0.017546 | 0.017546 | 0.017546 | 0.0 | 3.29 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.04943 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024672 -329.88209 -329.88209 452.44644 11.260559 43.984519 1302.0942 -329.88209 0 1024700 -329.89161 -329.89161 -25.947093 -22.95428 -33.846994 -21.040004 -329.89161 0 1024800 -329.89202 -329.89202 1.3201153 1.4134669 2.7099825 -0.16310347 -329.89202 0 1024900 -329.89203 -329.89203 0.95099808 0.57031556 1.545104 0.73757469 -329.89203 0 1025000 -329.89203 -329.89203 0.43700581 -0.11246126 0.9451259 0.47835278 -329.89203 0 1025100 -329.89203 -329.89203 0.012678993 -0.19521885 -0.091455088 0.32471092 -329.89203 0 1025200 -329.89203 -329.89203 -3.2410153e-05 0.00020077138 -0.00038716564 8.9163798e-05 -329.89203 0 1025300 -329.89203 -329.89203 -1.7936371e-05 -8.3080422e-06 -2.931504e-05 -1.6186032e-05 -329.89203 0 1025400 -329.89203 -329.89203 -5.8908607e-08 -3.2762976e-08 -4.2036381e-07 2.7640096e-07 -329.89203 0 1025484 -329.89203 -329.89203 -8.5822997e-09 -8.440887e-09 -5.8003539e-09 -1.1505658e-08 -329.89203 0 Loop time of 0.582397 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 = -329.882089579 -329.892027744 -329.892027744 Force two-norm initial, final = 1.67328 2.45957e-11 Force max component initial, final = 1.6153 1.42711e-11 Final line search alpha, max atom move = 1 1.42711e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 82.31 Neigh | 0.030088 | 0.030088 | 0.030088 | 0.0 | 5.17 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 3.17 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05367 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025484 -329.90575 -329.90575 -68.464287 -25.369512 30.663054 -210.6864 -329.90575 0 1025500 -329.906 -329.906 21.525193 -2.7782055 49.868105 17.485681 -329.906 0 1025600 -329.90602 -329.90602 0.010839902 0.49167166 -0.26229286 -0.1968591 -329.90602 0 1025700 -329.90602 -329.90602 -0.31024823 -0.25306151 -0.32180336 -0.35587984 -329.90602 0 1025800 -329.90602 -329.90602 -0.042580058 -0.057615403 -7.0370354e-05 -0.0700544 -329.90602 0 1025900 -329.90602 -329.90602 -0.0041341339 0.064413273 -0.038562004 -0.038253671 -329.90602 0 1026000 -329.90602 -329.90602 0.0051165663 0.0072055015 0.012008126 -0.0038639289 -329.90602 0 1026069 -329.90602 -329.90602 3.7886032e-05 3.1586137e-05 5.6216167e-05 2.5855792e-05 -329.90602 0 Loop time of 0.422297 on 1 procs for 585 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 = -329.905751247 -329.90602079 -329.90602079 Force two-norm initial, final = 0.274037 1.44033e-07 Force max component initial, final = 0.26146 6.97566e-08 Final line search alpha, max atom move = 1 6.97566e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35768 | 0.35768 | 0.35768 | 0.0 | 84.70 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 2.51 Comm | 0.012756 | 0.012756 | 0.012756 | 0.0 | 3.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.13 Other | | 0.04063 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1026069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026069 -329.82434 -329.82434 394.88901 -22.179916 49.272544 1157.5744 -329.82434 0 1026100 -329.83176 -329.83176 -2.9192622 -6.6291392 7.3507116 -9.4793589 -329.83176 0 1026200 -329.83208 -329.83208 -0.17428416 2.6157723 1.1681415 -4.3067663 -329.83208 0 1026300 -329.83209 -329.83209 -0.47686803 0.27771325 3.7277029 -5.4360202 -329.83209 0 1026400 -329.83209 -329.83209 0.00085965799 4.532162e-05 -0.00025239836 0.0027860507 -329.83209 0 1026500 -329.83209 -329.83209 -2.1140722e-05 9.396271e-06 -6.0643726e-06 -6.6754063e-05 -329.83209 0 1026600 -329.83209 -329.83209 2.2795291e-09 -1.8303489e-10 3.4435657e-09 3.5780564e-09 -329.83209 0 1026648 -329.83209 -329.83209 3.933026e-09 3.8590238e-09 3.1572557e-09 4.7827984e-09 -329.83209 0 Loop time of 0.458634 on 1 procs for 579 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 = -329.824337158 -329.832091842 -329.832091842 Force two-norm initial, final = 1.48761 9.86256e-12 Force max component initial, final = 1.43645 5.93431e-12 Final line search alpha, max atom move = 1 5.93431e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37255 | 0.37255 | 0.37255 | 0.0 | 81.23 Neigh | 0.026958 | 0.026958 | 0.026958 | 0.0 | 5.88 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.24 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.13 Other | | 0.04357 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 73 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 : 1026648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026648 -329.76248 -329.76248 331.20192 -46.986906 40.526398 1000.0663 -329.76248 0 1026700 -329.76804 -329.76804 -15.688295 -44.751391 17.188931 -19.502425 -329.76804 0 1026800 -329.76818 -329.76818 6.193691 0.25965643 4.7869057 13.534511 -329.76818 0 1026900 -329.76819 -329.76819 -1.1974569 -1.6717549 -0.25616255 -1.6644534 -329.76819 0 1027000 -329.76819 -329.76819 -0.60946919 -0.39764951 -0.87071073 -0.56004733 -329.76819 0 1027100 -329.76819 -329.76819 0.031802659 0.053620628 0.0024761798 0.039311169 -329.76819 0 1027200 -329.76819 -329.76819 -0.00025719067 -0.010248298 0.011735804 -0.0022590773 -329.76819 0 1027300 -329.76819 -329.76819 0.0012827416 0.003301307 -0.0006744916 0.0012214093 -329.76819 0 1027400 -329.76819 -329.76819 -6.0701076e-07 -4.2555562e-06 3.1638832e-06 -7.2935936e-07 -329.76819 0 1027445 -329.76819 -329.76819 5.2367841e-08 8.40201e-08 2.8507595e-08 4.4575829e-08 -329.76819 0 Loop time of 0.598419 on 1 procs for 797 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 = -329.762479006 -329.768188931 -329.768188931 Force two-norm initial, final = 1.28576 1.73347e-10 Force max component initial, final = 1.24141 1.04341e-10 Final line search alpha, max atom move = 1 1.04341e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49983 | 0.49983 | 0.49983 | 0.0 | 83.52 Neigh | 0.022369 | 0.022369 | 0.022369 | 0.0 | 3.74 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 3.09 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.13 Other | | 0.05682 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1027445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027445 -329.71041 -329.71041 264.7719 -62.525448 27.259583 829.58158 -329.71041 0 1027500 -329.71426 -329.71426 11.575348 -17.917927 32.542804 20.101167 -329.71426 0 1027600 -329.71431 -329.71431 -0.011468555 -0.16060341 1.0870752 -0.96087749 -329.71431 0 1027700 -329.71431 -329.71431 -0.25510284 -0.084280379 -0.38034555 -0.30068258 -329.71431 0 1027800 -329.71431 -329.71431 -0.028930386 -0.036885041 0.06287683 -0.11278295 -329.71431 0 1027900 -329.71431 -329.71431 0.069964792 -0.16279614 -0.13175151 0.50444202 -329.71431 0 1028000 -329.71431 -329.71431 -0.00054865722 -0.0020655894 -0.016495137 0.016914755 -329.71431 0 1028100 -329.71431 -329.71431 5.0118865e-07 -0.00012600835 -7.0693278e-05 0.0001982052 -329.71431 0 1028200 -329.71431 -329.71431 -8.3167363e-05 -8.7967578e-05 -7.7759037e-05 -8.3775473e-05 -329.71431 0 1028272 -329.71431 -329.71431 -6.6647234e-08 -7.9431462e-08 -8.4329575e-08 -3.6180666e-08 -329.71431 0 Loop time of 0.599196 on 1 procs for 827 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.710408721 -329.714312722 -329.714312722 Force two-norm initial, final = 1.06784 1.55264e-10 Force max component initial, final = 1.03007 1.0473e-10 Final line search alpha, max atom move = 1 1.0473e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49774 | 0.49774 | 0.49774 | 0.0 | 83.07 Neigh | 0.025968 | 0.025968 | 0.025968 | 0.0 | 4.33 Comm | 0.018956 | 0.018956 | 0.018956 | 0.0 | 3.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.05567 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1028272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028272 -329.66797 -329.66797 203.5485 -60.227139 14.147965 656.72466 -329.66797 0 1028300 -329.67029 -329.67029 27.645076 88.258707 -45.663265 40.339786 -329.67029 0 1028400 -329.67042 -329.67042 1.4999591 -2.6554027 6.2214016 0.93387841 -329.67042 0 1028500 -329.67042 -329.67042 0.13723283 0.27336696 0.14286667 -0.0045351369 -329.67042 0 1028600 -329.67042 -329.67042 0.030866776 0.041814468 0.0045014775 0.046284381 -329.67042 0 1028700 -329.67042 -329.67042 -0.00132482 -0.0068690404 0.001744212 0.0011503685 -329.67042 0 1028800 -329.67042 -329.67042 2.2449474e-06 2.21066e-05 6.4577624e-06 -2.182952e-05 -329.67042 0 1028900 -329.67042 -329.67042 5.8535886e-09 3.817806e-08 -2.0459707e-08 -1.5758729e-10 -329.67042 0 1029000 -329.67042 -329.67042 -8.3711531e-09 -1.7008998e-08 1.6283662e-08 -2.4388124e-08 -329.67042 0 1029025 -329.67042 -329.67042 3.6655619e-10 -1.5411635e-09 1.2848611e-09 1.355971e-09 -329.67042 0 Loop time of 0.591062 on 1 procs for 753 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 = -329.667973893 -329.670423098 -329.670423098 Force two-norm initial, final = 0.846169 4.74584e-12 Force max component initial, final = 0.815618 1.91457e-12 Final line search alpha, max atom move = 1 1.91457e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48914 | 0.48914 | 0.48914 | 0.0 | 82.76 Neigh | 0.025772 | 0.025772 | 0.025772 | 0.0 | 4.36 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 3.12 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.12 Other | | 0.05686 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1029025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029025 -329.63542 -329.63542 151.58274 -37.020857 4.0703689 487.6987 -329.63542 0 1029100 -329.63677 -329.63677 -3.4191242 -0.015714593 -4.725745 -5.5159129 -329.63677 0 1029200 -329.63678 -329.63678 0.32481378 0.58208384 1.1079609 -0.71560342 -329.63678 0 1029300 -329.63678 -329.63678 -0.2925143 -0.39813443 -0.5766617 0.097253226 -329.63678 0 1029400 -329.63678 -329.63678 -0.034920667 -0.036403363 -0.039991757 -0.028366882 -329.63678 0 1029500 -329.63678 -329.63678 -8.1827694e-05 0.00043514874 0.0010409699 -0.0017216017 -329.63678 0 1029600 -329.63678 -329.63678 -2.7354777e-06 -2.0394606e-06 -3.9030466e-05 3.2863493e-05 -329.63678 0 1029700 -329.63678 -329.63678 3.9844599e-08 8.2753434e-08 -2.3559325e-08 6.0339689e-08 -329.63678 0 1029738 -329.63678 -329.63678 5.011775e-09 -5.959698e-09 -4.3198442e-09 2.5314867e-08 -329.63678 0 Loop time of 0.56108 on 1 procs for 713 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 = -329.635417244 -329.636780966 -329.636780966 Force two-norm initial, final = 0.627617 6.07304e-11 Force max component initial, final = 0.605803 3.14436e-11 Final line search alpha, max atom move = 1 3.14436e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46298 | 0.46298 | 0.46298 | 0.0 | 82.52 Neigh | 0.024765 | 0.024765 | 0.024765 | 0.0 | 4.41 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 3.18 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.13 Other | | 0.05465 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1029738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029738 -329.61341 -329.61341 105.50852 -4.3100739 -1.5780764 322.41372 -329.61341 0 1029800 -329.61401 -329.61401 -8.1719971 -9.5623109 -5.6747649 -9.2789155 -329.61401 0 1029900 -329.61402 -329.61402 -0.51786117 -0.64105476 -0.91421303 0.001684289 -329.61402 0 1030000 -329.61402 -329.61402 0.077811059 0.076747741 0.071028867 0.085656569 -329.61402 0 1030016 -329.61402 -329.61402 -0.014078833 -0.012371858 -0.018815825 -0.011048815 -329.61402 0 Loop time of 0.217252 on 1 procs for 278 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 = -329.613410375 -329.614021046 -329.614021046 Force two-norm initial, final = 0.414062 3.9516e-05 Force max component initial, final = 0.400545 2.3378e-05 Final line search alpha, max atom move = 1 2.3378e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16927 | 0.16927 | 0.16927 | 0.0 | 77.91 Neigh | 0.021711 | 0.021711 | 0.021711 | 0.0 | 9.99 Comm | 0.0072329 | 0.0072329 | 0.0072329 | 0.0 | 3.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.11 Other | | 0.01876 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1030016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030016 -329.60274 -329.60274 54.620928 11.477327 -2.7359859 155.12144 -329.60274 0 1030100 -329.60289 -329.60289 -0.40129556 -0.20044908 -0.21136223 -0.79207538 -329.60289 0 1030200 -329.60289 -329.60289 0.23170622 0.29472665 0.13550363 0.26488838 -329.60289 0 1030300 -329.60289 -329.60289 0.0011683063 -0.0037208766 -0.0039172454 0.011143041 -329.60289 0 1030400 -329.60289 -329.60289 -1.3298495e-05 4.1143701e-05 4.9070481e-05 -0.00013010967 -329.60289 0 1030487 -329.60289 -329.60289 9.218368e-07 9.0501248e-07 9.1210168e-07 9.4839625e-07 -329.60289 0 Loop time of 0.34578 on 1 procs for 471 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 = -329.602735161 -329.602890047 -329.602890047 Force two-norm initial, final = 0.20029 2.01746e-09 Force max component initial, final = 0.192731 1.17833e-09 Final line search alpha, max atom move = 1 1.17833e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28907 | 0.28907 | 0.28907 | 0.0 | 83.60 Neigh | 0.013201 | 0.013201 | 0.013201 | 0.0 | 3.82 Comm | 0.010578 | 0.010578 | 0.010578 | 0.0 | 3.06 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.13 Other | | 0.03244 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 34 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 : 1030487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030487 -329.6038 -329.6038 -5.7410863 -0.58445371 -1.0445917 -15.594214 -329.6038 0 1030500 -329.60382 -329.60382 2.3049463 1.7403601 1.7496279 3.424851 -329.60382 0 1030600 -329.60382 -329.60382 -0.043578768 0.076892196 -0.12114033 -0.086488172 -329.60382 0 1030700 -329.60382 -329.60382 -0.0095790316 0.028212768 -0.058054649 0.0011047862 -329.60382 0 1030800 -329.60382 -329.60382 0.10049617 0.14900671 0.059274004 0.093207788 -329.60382 0 1030900 -329.60382 -329.60382 0.00025757638 0.00106627 9.1559997e-05 -0.00038510086 -329.60382 0 1031000 -329.60382 -329.60382 -2.3940006e-06 1.7616264e-05 -1.5528313e-05 -9.2699533e-06 -329.60382 0 1031100 -329.60382 -329.60382 -2.9915338e-07 5.010748e-07 -9.2999905e-07 -4.685359e-07 -329.60382 0 1031107 -329.60382 -329.60382 1.3442817e-08 -2.6852589e-08 -2.0009502e-07 2.6727606e-07 -329.60382 0 Loop time of 0.428395 on 1 procs for 620 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 = -329.603803707 -329.603818214 -329.603818214 Force two-norm initial, final = 0.0251105 5.96178e-10 Force max component initial, final = 0.019376 3.32094e-10 Final line search alpha, max atom move = 1 3.32094e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37209 | 0.37209 | 0.37209 | 0.0 | 86.86 Neigh | 0.0025377 | 0.0025377 | 0.0025377 | 0.0 | 0.59 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.14 Other | | 0.04044 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1031107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031107 -329.61657 -329.61657 -63.133302 -10.287668 0.6391474 -179.75139 -329.61657 0 1031200 -329.61678 -329.61678 -9.3539943 -8.2778193 -7.7299362 -12.054227 -329.61678 0 1031300 -329.61678 -329.61678 -1.2597525 -1.5542884 -0.75556404 -1.4694051 -329.61678 0 1031400 -329.61678 -329.61678 0.13687693 0.2013798 0.18294622 0.026304751 -329.61678 0 1031500 -329.61678 -329.61678 -0.15552815 -0.1802329 -0.11719167 -0.16915988 -329.61678 0 1031600 -329.61678 -329.61678 -0.00018681304 -0.0085407041 -0.00085552917 0.0088357941 -329.61678 0 1031700 -329.61678 -329.61678 0.00042775613 -0.001077368 0.0010927395 0.0012678969 -329.61678 0 1031800 -329.61678 -329.61678 9.6441621e-05 6.9489244e-05 0.00010955928 0.00011027634 -329.61678 0 1031900 -329.61678 -329.61678 -2.4922551e-07 -1.2247016e-07 -1.9045145e-07 -4.347549e-07 -329.61678 0 1032000 -329.61678 -329.61678 -3.3558514e-08 -4.0576905e-08 -2.2498163e-08 -3.7600474e-08 -329.61678 0 1032065 -329.61678 -329.61678 2.2768739e-08 2.1635537e-08 1.8895137e-08 2.7775544e-08 -329.61678 0 Loop time of 0.681438 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.616570649 -329.616776564 -329.616776564 Force two-norm initial, final = 0.231406 5.13478e-11 Force max component initial, final = 0.223342 3.45115e-11 Final line search alpha, max atom move = 1 3.45115e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58316 | 0.58316 | 0.58316 | 0.0 | 85.58 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 1.67 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 3.04 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.12 Other | | 0.06516 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1032065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032065 -329.6406 -329.6406 -107.58676 7.9447621 -0.45434536 -330.25071 -329.6406 0 1032100 -329.64126 -329.64126 -21.180773 -6.3226479 -29.044631 -28.17504 -329.64126 0 1032200 -329.64128 -329.64128 0.40004472 0.16485568 -0.0035194141 1.0387979 -329.64128 0 1032300 -329.64128 -329.64128 0.15457039 0.33645756 0.068588845 0.058664759 -329.64128 0 1032400 -329.64128 -329.64128 0.091996593 0.27371245 0.20910083 -0.20682349 -329.64128 0 1032500 -329.64128 -329.64128 0.00045682696 0.054417644 -0.18308014 0.13003298 -329.64128 0 1032600 -329.64128 -329.64128 0.00039331035 0.0005817028 0.00046477985 0.00013344841 -329.64128 0 1032700 -329.64128 -329.64128 -7.7869348e-07 8.8278036e-05 4.6670744e-05 -0.00013728486 -329.64128 0 1032800 -329.64128 -329.64128 5.2104616e-08 1.1733024e-07 -1.7730681e-08 5.6714286e-08 -329.64128 0 1032887 -329.64128 -329.64128 -1.7419851e-08 -1.6831656e-08 -1.630374e-08 -1.9124157e-08 -329.64128 0 Loop time of 0.579911 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.640599488 -329.641282716 -329.641282716 Force two-norm initial, final = 0.424166 4.47233e-11 Force max component initial, final = 0.410314 2.37611e-11 Final line search alpha, max atom move = 1 2.37611e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49336 | 0.49336 | 0.49336 | 0.0 | 85.08 Neigh | 0.014136 | 0.014136 | 0.014136 | 0.0 | 2.44 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 2.99 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.13 Other | | 0.05418 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1032887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032887 -329.6752 -329.6752 -146.89155 38.367852 -5.9149188 -473.12759 -329.6752 0 1032900 -329.67648 -329.67648 -33.901956 4.1617606 -15.10961 -90.75802 -329.67648 0 1033000 -329.67662 -329.67662 0.50425938 0.49484557 0.42087823 0.59705435 -329.67662 0 1033100 -329.67662 -329.67662 0.16435124 0.36489759 -0.012978474 0.1411346 -329.67662 0 1033200 -329.67662 -329.67662 0.3856899 0.085437269 0.87088454 0.20074788 -329.67662 0 1033300 -329.67662 -329.67662 0.003868709 -0.014322844 0.0082056474 0.017723323 -329.67662 0 1033400 -329.67662 -329.67662 0.00011484562 0.00012653581 -0.00010343615 0.00032143719 -329.67662 0 1033500 -329.67662 -329.67662 -3.5929631e-05 -4.7083227e-05 -3.7680698e-05 -2.3024969e-05 -329.67662 0 1033600 -329.67662 -329.67662 6.2999014e-07 1.8100653e-07 2.4075543e-07 1.4682085e-06 -329.67662 0 1033684 -329.67662 -329.67662 -1.5480217e-08 4.7086604e-08 -9.6188541e-08 2.6612871e-09 -329.67662 0 Loop time of 0.601832 on 1 procs for 797 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.675196587 -329.676621843 -329.676621843 Force two-norm initial, final = 0.609257 1.3905e-10 Force max component initial, final = 0.58777 1.1948e-10 Final line search alpha, max atom move = 1 1.1948e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50655 | 0.50655 | 0.50655 | 0.0 | 84.17 Neigh | 0.019047 | 0.019047 | 0.019047 | 0.0 | 3.16 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 3.05 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.13 Other | | 0.05693 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1033684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033684 -329.71987 -329.71987 -192.33742 55.447603 -15.39949 -617.06037 -329.71987 0 1033700 -329.72209 -329.72209 6.4670206 -1.303989 -0.12518584 20.830236 -329.72209 0 1033800 -329.72234 -329.72234 3.2395985 3.4454626 2.9798893 3.2934437 -329.72234 0 1033900 -329.72234 -329.72234 0.41885835 0.0038051282 0.40938596 0.84338395 -329.72234 0 1034000 -329.72234 -329.72234 0.16365912 0.2324444 0.41600748 -0.15747453 -329.72234 0 1034100 -329.72234 -329.72234 0.0053569154 -0.006123118 -0.016070868 0.038264732 -329.72234 0 1034200 -329.72234 -329.72234 -0.00026362186 -0.00016214396 -0.0002608472 -0.00036787441 -329.72234 0 1034300 -329.72234 -329.72234 1.6452675e-05 0.00011878353 -6.3578874e-05 -5.8466292e-06 -329.72234 0 1034400 -329.72234 -329.72234 -1.2825002e-08 6.4876429e-08 1.6879409e-07 -2.7214553e-07 -329.72234 0 1034414 -329.72234 -329.72234 -2.2609552e-06 -1.4798415e-06 -1.6988255e-06 -3.6041986e-06 -329.72234 0 Loop time of 0.527545 on 1 procs for 730 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 = -329.719870768 -329.722344664 -329.722344664 Force two-norm initial, final = 0.795048 5.30366e-09 Force max component initial, final = 0.766472 4.47726e-09 Final line search alpha, max atom move = 1 4.47726e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43557 | 0.43557 | 0.43557 | 0.0 | 82.56 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 5.26 Comm | 0.016302 | 0.016302 | 0.016302 | 0.0 | 3.09 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.12 Other | | 0.04719 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1034414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034414 -329.77467 -329.77467 -246.84183 50.799109 -27.316345 -764.00824 -329.77467 0 1034500 -329.77851 -329.77851 0.88621568 6.2198985 -3.4037914 -0.15746003 -329.77851 0 1034600 -329.77854 -329.77854 0.011485164 0.16997791 -0.018408615 -0.11711381 -329.77854 0 1034700 -329.77854 -329.77854 -0.024365924 -0.16179175 0.067146086 0.021547894 -329.77854 0 1034800 -329.77854 -329.77854 -0.0062336768 -0.0041904013 -0.0043242833 -0.010186346 -329.77854 0 1034900 -329.77854 -329.77854 -5.7967323e-08 1.4262803e-06 -1.511104e-06 -8.9078296e-08 -329.77854 0 1035000 -329.77854 -329.77854 -2.7430333e-08 -6.819026e-08 1.4585715e-08 -2.8686454e-08 -329.77854 0 1035020 -329.77854 -329.77854 -9.0610398e-10 -1.3760423e-07 7.9088007e-08 5.5797909e-08 -329.77854 0 Loop time of 0.46306 on 1 procs for 606 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 = -329.774665502 -329.778538532 -329.778538532 Force two-norm initial, final = 0.982579 2.12027e-10 Force max component initial, final = 0.948827 1.7083e-10 Final line search alpha, max atom move = 1 1.7083e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37431 | 0.37431 | 0.37431 | 0.0 | 80.83 Neigh | 0.031775 | 0.031775 | 0.031775 | 0.0 | 6.86 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.25 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.11 Other | | 0.0413 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 92 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 : 1035020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035020 -329.84012 -329.84012 -305.32904 30.308415 -38.832671 -907.46286 -329.84012 0 1035100 -329.84567 -329.84567 -16.001419 -7.9875716 3.7168326 -43.733518 -329.84567 0 1035200 -329.84571 -329.84571 -0.77051848 -1.6464272 0.36998409 -1.0351123 -329.84571 0 1035300 -329.84571 -329.84571 -0.70639642 -2.2174632 -0.063830555 0.16210448 -329.84571 0 1035400 -329.84571 -329.84571 -0.094311755 -0.0041366173 -0.21070084 -0.06809781 -329.84571 0 1035500 -329.84571 -329.84571 -0.11284266 -0.19107303 -0.034571733 -0.11288323 -329.84571 0 1035600 -329.84571 -329.84571 -0.049912933 -0.047937942 -0.051542973 -0.050257885 -329.84571 0 1035700 -329.84571 -329.84571 -0.1849492 -0.074457242 -0.25338296 -0.22700741 -329.84571 0 1035800 -329.84571 -329.84571 -0.0015375417 0.0031471792 0.00028396712 -0.0080437716 -329.84571 0 1035900 -329.84571 -329.84571 -2.6718185e-05 -1.9955048e-05 -6.0489148e-06 -5.4150591e-05 -329.84571 0 1035944 -329.84571 -329.84571 -1.2006242e-06 -1.9443975e-06 -2.7306365e-06 1.0731612e-06 -329.84571 0 Loop time of 0.710045 on 1 procs for 924 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 = -329.840117787 -329.84571061 -329.84571061 Force two-norm initial, final = 1.16523 1.97151e-08 Force max component initial, final = 1.12672 3.46016e-09 Final line search alpha, max atom move = 1 3.46016e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58597 | 0.58597 | 0.58597 | 0.0 | 82.53 Neigh | 0.035269 | 0.035269 | 0.035269 | 0.0 | 4.97 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.06565 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035944 -329.91675 -329.91675 -357.16503 5.5414095 -45.636266 -1031.4002 -329.91675 0 1036000 -329.92402 -329.92402 -1.5939859 -15.113891 29.538645 -19.206712 -329.92402 0 1036100 -329.92419 -329.92419 4.022491 5.188046 2.6227701 4.256657 -329.92419 0 1036200 -329.92419 -329.92419 -0.352643 -0.11122975 -0.83864679 -0.10805247 -329.92419 0 1036300 -329.92419 -329.92419 -0.64287795 -0.96936825 -0.31070933 -0.64855628 -329.92419 0 1036400 -329.92419 -329.92419 -0.0096198527 -0.098551533 0.03381663 0.035875345 -329.92419 0 1036500 -329.92419 -329.92419 -0.00022972672 0.011851251 -0.01955364 0.0070132084 -329.92419 0 1036565 -329.92419 -329.92419 -0.0075981118 0.0018910109 -0.014315363 -0.010369984 -329.92419 0 Loop time of 0.614487 on 1 procs for 621 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 = -329.916751084 -329.924192957 -329.924192957 Force two-norm initial, final = 1.32405 2.74841e-05 Force max component initial, final = 1.28022 1.77632e-05 Final line search alpha, max atom move = 1 1.77632e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 82.39 Neigh | 0.034061 | 0.034061 | 0.034061 | 0.0 | 5.54 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05649 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1036565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036565 -330.00399 -330.00399 -390.61641 -12.686465 -43.38587 -1115.7769 -330.00399 0 1036600 -330.01262 -330.01262 7.7805069 -33.398595 52.068867 4.6712488 -330.01262 0 1036700 -330.01306 -330.01306 -29.938397 -59.444854 -32.06749 1.6971523 -330.01306 0 1036800 -330.01307 -330.01307 -0.43034297 -0.18277912 -0.71992847 -0.38832133 -330.01307 0 1036900 -330.01307 -330.01307 -0.74455013 -0.58332889 -0.58164988 -1.0686716 -330.01307 0 1037000 -330.01307 -330.01307 0.2931274 0.31330037 0.17035529 0.39572653 -330.01307 0 1037100 -330.01307 -330.01307 -0.0024077483 0.0039769746 -0.005790322 -0.0054098976 -330.01307 0 1037117 -330.01307 -330.01307 0.00051472449 -0.00088084295 0.0015096457 0.00091537073 -330.01307 0 Loop time of 0.57881 on 1 procs for 552 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.003993855 -330.013068266 -330.013068266 Force two-norm initial, final = 1.43353 2.53258e-06 Force max component initial, final = 1.38448 1.87256e-06 Final line search alpha, max atom move = 1 1.87256e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45182 | 0.45182 | 0.45182 | 0.0 | 78.06 Neigh | 0.063917 | 0.063917 | 0.063917 | 0.0 | 11.04 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 2.97 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.11 Other | | 0.04506 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 124 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 : 1037117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037117 -330.09917 -330.09917 -404.27728 -28.893682 -32.099452 -1151.8387 -330.09917 0 1037200 -330.10929 -330.10929 13.435572 1.3738185 -0.22917989 39.162077 -330.10929 0 1037300 -330.10939 -330.10939 -1.2837373 -2.3529412 0.59813288 -2.0964036 -330.10939 0 1037400 -330.10939 -330.10939 -0.15430194 0.34163217 -0.12047529 -0.68406271 -330.10939 0 1037500 -330.10939 -330.10939 0.61759402 0.16079172 1.4990035 0.19298678 -330.10939 0 1037600 -330.10939 -330.10939 -0.033585635 -0.022422991 -0.040673317 -0.037660595 -330.10939 0 1037700 -330.10939 -330.10939 -4.6687561e-06 4.1228806e-05 -2.6025768e-05 -2.9209306e-05 -330.10939 0 1037761 -330.10939 -330.10939 8.7337209e-07 1.4826358e-06 5.4171454e-07 5.9576593e-07 -330.10939 0 Loop time of 0.589083 on 1 procs for 644 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.099174585 -330.10939002 -330.10939002 Force two-norm initial, final = 1.48205 1.23374e-08 Force max component initial, final = 1.42871 2.81001e-09 Final line search alpha, max atom move = 1 2.81001e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49179 | 0.49179 | 0.49179 | 0.0 | 83.48 Neigh | 0.032248 | 0.032248 | 0.032248 | 0.0 | 5.47 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 2.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.11 Other | | 0.04754 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037761 -330.19765 -330.19765 -404.05175 -56.580846 -14.490724 -1141.0837 -330.19765 0 1037800 -330.20787 -330.20787 -70.580002 -62.686255 -81.177731 -67.87602 -330.20787 0 1037900 -330.20834 -330.20834 2.4334319 12.409789 3.5529839 -8.6624772 -330.20834 0 1038000 -330.20836 -330.20836 -2.2346938 -2.7911392 -1.2936774 -2.6192647 -330.20836 0 1038100 -330.20836 -330.20836 -0.64206808 -0.51705597 -0.50594243 -0.90320584 -330.20836 0 1038200 -330.20836 -330.20836 0.011295445 0.12061199 -0.054999015 -0.031726643 -330.20836 0 1038300 -330.20836 -330.20836 -0.052517643 -0.0052236654 -0.4498705 0.29754124 -330.20836 0 1038343 -330.20836 -330.20836 0.047116252 0.013106199 0.089774898 0.038467658 -330.20836 0 Loop time of 0.543279 on 1 procs for 582 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 = -330.197648021 -330.208358938 -330.208358938 Force two-norm initial, final = 1.47163 0.000142352 Force max component initial, final = 1.41486 0.000111275 Final line search alpha, max atom move = 1 0.000111275 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40354 | 0.40354 | 0.40354 | 0.0 | 74.28 Neigh | 0.073698 | 0.073698 | 0.073698 | 0.0 | 13.57 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 3.48 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.10 Other | | 0.04646 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038343 -330.2933 -330.2933 -385.84619 -94.070146 12.248738 -1075.7172 -330.2933 0 1038400 -330.30341 -330.30341 14.69493 27.804202 0.8328243 15.447763 -330.30341 0 1038500 -330.30358 -330.30358 1.1872015 2.3504045 4.1018042 -2.8906042 -330.30358 0 1038600 -330.30358 -330.30358 -0.22320632 -0.89816715 1.3639144 -1.1353662 -330.30358 0 1038700 -330.30358 -330.30358 2.0823925 2.3507855 2.5697507 1.3266413 -330.30358 0 1038800 -330.30358 -330.30358 0.083667212 0.12896665 0.19281822 -0.070783242 -330.30358 0 1038900 -330.30358 -330.30358 0.048825727 0.04506898 -0.009044558 0.11045276 -330.30358 0 1039000 -330.30358 -330.30358 0.012635967 0.019520745 0.017196418 0.0011907372 -330.30358 0 1039042 -330.30358 -330.30358 0.01473259 0.030903293 -0.0016271609 0.014921638 -330.30358 0 Loop time of 0.572048 on 1 procs for 699 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 = -330.293304443 -330.303581622 -330.303581622 Force two-norm initial, final = 1.39286 4.78858e-05 Force max component initial, final = 1.33335 3.82845e-05 Final line search alpha, max atom move = 1 3.82845e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46025 | 0.46025 | 0.46025 | 0.0 | 80.46 Neigh | 0.040188 | 0.040188 | 0.040188 | 0.0 | 7.03 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 3.25 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.05222 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039042 -330.37854 -330.37854 -338.98222 -131.41606 49.599431 -935.13003 -330.37854 0 1039100 -330.38683 -330.38683 -16.720556 -9.7045999 8.2847941 -48.741861 -330.38683 0 1039200 -330.38709 -330.38709 -0.3980155 -1.2878601 0.47001114 -0.37619752 -330.38709 0 1039300 -330.3871 -330.3871 -0.53862552 -0.21767456 -0.64842653 -0.74977548 -330.3871 0 1039400 -330.3871 -330.3871 -0.3116796 1.7801873 -2.6563749 -0.05885111 -330.3871 0 1039500 -330.3871 -330.3871 0.014553712 -0.010265219 0.13614 -0.08221365 -330.3871 0 1039600 -330.3871 -330.3871 -0.000292958 -0.0033535137 -0.0033227114 0.0057973511 -330.3871 0 1039621 -330.3871 -330.3871 -7.9081511e-05 2.1743633e-05 -9.5223036e-05 -0.00016376513 -330.3871 0 Loop time of 0.469214 on 1 procs for 579 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 = -330.378543626 -330.387104634 -330.387104634 Force two-norm initial, final = 1.22077 4.14386e-07 Force max component initial, final = 1.15872 2.02977e-07 Final line search alpha, max atom move = 1 2.02977e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3582 | 0.3582 | 0.3582 | 0.0 | 76.34 Neigh | 0.055058 | 0.055058 | 0.055058 | 0.0 | 11.73 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.41 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.12 Other | | 0.03928 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039621 -330.44502 -330.44502 -251.74528 -156.75082 92.869275 -691.35428 -330.44502 0 1039700 -330.45036 -330.45036 -5.2600471 -3.5137067 -0.91630543 -11.350129 -330.45036 0 1039800 -330.45043 -330.45043 10.94323 21.829885 8.5723292 2.4274771 -330.45043 0 1039900 -330.45043 -330.45043 1.3763606 2.0799537 0.88648459 1.1626435 -330.45043 0 1040000 -330.45043 -330.45043 -0.0017358338 -0.016065074 0.026128001 -0.015270428 -330.45043 0 1040100 -330.45043 -330.45043 0.00023853773 -0.012900184 0.0080887448 0.0055270519 -330.45043 0 1040200 -330.45043 -330.45043 0.00011933627 0.00022758227 0.00013823154 -7.8049996e-06 -330.45043 0 1040300 -330.45043 -330.45043 -6.0711397e-05 0.00020771766 -7.4319099e-05 -0.00031553275 -330.45043 0 1040400 -330.45043 -330.45043 1.3378708e-08 1.3992064e-08 1.2666133e-08 1.3477927e-08 -330.45043 0 1040414 -330.45043 -330.45043 9.7396902e-09 1.9793146e-08 -2.3991063e-08 3.3416988e-08 -330.45043 0 Loop time of 0.591084 on 1 procs for 793 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 = -330.44502241 -330.450431749 -330.450431749 Force two-norm initial, final = 0.922989 5.82019e-11 Force max component initial, final = 0.856415 4.14052e-11 Final line search alpha, max atom move = 1 4.14052e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47745 | 0.47745 | 0.47745 | 0.0 | 80.78 Neigh | 0.042738 | 0.042738 | 0.042738 | 0.0 | 7.23 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 3.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.05129 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040414 -330.48608 -330.48608 -125.21746 -156.68605 135.47789 -354.44422 -330.48608 0 1040500 -330.48778 -330.48778 8.5799121 -2.6681204 16.643975 11.763882 -330.48778 0 1040600 -330.48779 -330.48779 1.3922521 0.061354306 1.3324716 2.7829304 -330.48779 0 1040700 -330.48779 -330.48779 -0.13919201 -0.14251908 -0.13021664 -0.14484033 -330.48779 0 1040800 -330.48779 -330.48779 -0.041898864 -0.037132691 -0.026672337 -0.061891565 -330.48779 0 1040900 -330.48779 -330.48779 -8.2310303e-07 -2.6360146e-06 2.547193e-06 -2.3804875e-06 -330.48779 0 1040920 -330.48779 -330.48779 -1.1452744e-05 -1.8059269e-05 -1.5778656e-05 -5.2030722e-07 -330.48779 0 Loop time of 0.392722 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 = -330.48607753 -330.48779356 -330.48779356 Force two-norm initial, final = 0.527523 3.00174e-08 Force max component initial, final = 0.438967 2.23651e-08 Final line search alpha, max atom move = 1 2.23651e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31967 | 0.31967 | 0.31967 | 0.0 | 81.40 Neigh | 0.024562 | 0.024562 | 0.024562 | 0.0 | 6.25 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.14 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.12 Other | | 0.0356 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1040920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040920 -330.49968 -330.49968 -11.13911 -159.25021 175.44424 -49.611356 -330.49968 0 1041000 -330.49982 -330.49982 -0.76008234 -2.3473411 2.0945472 -2.0274531 -330.49982 0 1041100 -330.49983 -330.49983 -0.20089687 -0.40566689 -0.73508335 0.53805962 -330.49983 0 1041200 -330.49983 -330.49983 -0.42747503 -0.37714472 -0.51024517 -0.39503519 -330.49983 0 1041300 -330.49983 -330.49983 0.0041956297 0.019470454 0.015280667 -0.022164232 -330.49983 0 1041323 -330.49983 -330.49983 -0.023841616 -0.048071224 -0.080110101 0.056656478 -330.49983 0 Loop time of 0.318655 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 = -330.499684304 -330.499826752 -330.499826752 Force two-norm initial, final = 0.301776 0.000156754 Force max component initial, final = 0.217255 9.9176e-05 Final line search alpha, max atom move = 1 9.9176e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26842 | 0.26842 | 0.26842 | 0.0 | 84.24 Neigh | 0.009748 | 0.009748 | 0.009748 | 0.0 | 3.06 Comm | 0.0097058 | 0.0097058 | 0.0097058 | 0.0 | 3.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.11 Other | | 0.03036 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 26 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 : 1041323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041323 -330.48871 -330.48871 97.722194 -172.8976 225.51064 240.55354 -330.48871 0 1041400 -330.48934 -330.48934 1.2017872 0.94360335 1.4889699 1.1727882 -330.48934 0 1041500 -330.48935 -330.48935 -0.87815177 -1.7688013 -0.82328546 -0.042368587 -330.48935 0 1041600 -330.48935 -330.48935 -0.22884504 0.32710912 -0.29567088 -0.71797336 -330.48935 0 1041700 -330.48935 -330.48935 0.3294309 -0.25733383 0.34450674 0.90111978 -330.48935 0 1041800 -330.48935 -330.48935 0.014687024 0.013936567 0.0032592465 0.026865259 -330.48935 0 1041896 -330.48935 -330.48935 0.0022990206 0.01076773 0.00069506039 -0.0045657289 -330.48935 0 Loop time of 0.489553 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488709853 -330.489345829 -330.489345829 Force two-norm initial, final = 0.470392 1.47019e-05 Force max component initial, final = 0.297877 1.33387e-05 Final line search alpha, max atom move = 1 1.33387e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41329 | 0.41329 | 0.41329 | 0.0 | 84.42 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 2.53 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 3.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.04838 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1041896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041896 -330.45947 -330.45947 166.16069 -186.71032 248.65469 436.5377 -330.45947 0 1041900 -330.45979 -330.45979 -136.95299 -249.21364 -282.85194 121.20663 -330.45979 0 1042000 -330.46117 -330.46117 -1.9626082 -0.14182479 -6.062922 0.31692227 -330.46117 0 1042100 -330.46118 -330.46118 0.69518686 0.93694087 0.7308002 0.41781951 -330.46118 0 1042200 -330.46118 -330.46118 0.21066527 0.24310334 0.083202295 0.30569017 -330.46118 0 1042300 -330.46118 -330.46118 -0.003115601 -0.0036879038 -0.0010980595 -0.0045608396 -330.46118 0 1042400 -330.46118 -330.46118 -2.1409693e-05 -0.00012299057 -3.5750345e-05 9.4511836e-05 -330.46118 0 1042500 -330.46118 -330.46118 -1.9425188e-09 1.2912243e-08 2.1077964e-09 -2.0847596e-08 -330.46118 0 1042584 -330.46118 -330.46118 4.5688292e-08 3.0631795e-08 3.0076711e-08 7.6356371e-08 -330.46118 0 Loop time of 0.507675 on 1 procs for 688 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 = -330.459471165 -330.461176135 -330.461176135 Force two-norm initial, final = 0.683744 1.09475e-10 Force max component initial, final = 0.540603 9.45469e-11 Final line search alpha, max atom move = 1 9.45469e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42434 | 0.42434 | 0.42434 | 0.0 | 83.58 Neigh | 0.020459 | 0.020459 | 0.020459 | 0.0 | 4.03 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 3.08 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.04653 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1042584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042584 -330.41976 -330.41976 189.54551 -191.17313 241.27663 518.53304 -330.41976 0 1042600 -330.42179 -330.42179 -75.932773 -22.770731 -180.69708 -24.330505 -330.42179 0 1042700 -330.42201 -330.42201 10.452064 2.150745 14.483424 14.722022 -330.42201 0 1042800 -330.42201 -330.42201 0.73705445 1.0616811 -0.10366009 1.2531423 -330.42201 0 1042900 -330.42201 -330.42201 0.64310339 0.70143368 0.27914365 0.94873284 -330.42201 0 1043000 -330.42201 -330.42201 0.0089122989 -0.018651655 0.014965295 0.030423257 -330.42201 0 1043100 -330.42201 -330.42201 0.15382313 0.17545252 0.21158588 0.074430988 -330.42201 0 1043200 -330.42201 -330.42201 0.0031840665 0.0038821241 -0.0063863512 0.012056427 -330.42201 0 1043300 -330.42201 -330.42201 -0.0011812636 -0.0012705662 -0.001011078 -0.0012621468 -330.42201 0 1043400 -330.42201 -330.42201 6.311085e-08 -1.3047839e-06 1.7475436e-06 -2.5342716e-07 -330.42201 0 1043500 -330.42201 -330.42201 -8.2088427e-10 -3.7220024e-10 -1.6865599e-09 -4.0389265e-10 -330.42201 0 1043519 -330.42201 -330.42201 -3.3764207e-09 -9.674813e-09 6.0411081e-10 -1.0585601e-09 -330.42201 0 Loop time of 0.715256 on 1 procs for 935 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 = -330.419755109 -330.422010815 -330.422010815 Force two-norm initial, final = 0.771721 1.29493e-11 Force max component initial, final = 0.642218 1.19879e-11 Final line search alpha, max atom move = 1 1.19879e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60823 | 0.60823 | 0.60823 | 0.0 | 85.04 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 2.23 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.00 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.12 Other | | 0.06854 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1043519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043519 -330.37594 -330.37594 188.11829 -178.01421 216.82513 525.54397 -330.37594 0 1043600 -330.37816 -330.37816 4.2660033 3.6664708 7.7836702 1.3478688 -330.37816 0 1043700 -330.37818 -330.37818 0.31066753 0.69549109 -0.19272859 0.42924009 -330.37818 0 1043800 -330.37818 -330.37818 0.16397224 0.092100656 0.343713 0.056103057 -330.37818 0 1043900 -330.37818 -330.37818 0.017041337 0.027613656 0.017236673 0.0062736807 -330.37818 0 1044000 -330.37818 -330.37818 1.5684397e-07 -2.8517643e-06 3.229373e-06 9.292319e-08 -330.37818 0 1044100 -330.37818 -330.37818 9.0717772e-10 3.6299515e-10 2.1208101e-08 -1.8849563e-08 -330.37818 0 1044142 -330.37818 -330.37818 1.445389e-09 3.3298839e-10 3.2826326e-09 7.2054599e-10 -330.37818 0 Loop time of 0.465071 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375942193 -330.378175545 -330.378175545 Force two-norm initial, final = 0.763509 4.86727e-12 Force max component initial, final = 0.650981 4.0661e-12 Final line search alpha, max atom move = 1 4.0661e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38664 | 0.38664 | 0.38664 | 0.0 | 83.14 Neigh | 0.020154 | 0.020154 | 0.020154 | 0.0 | 4.33 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.07 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.04332 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1044142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044142 -330.3331 -330.3331 174.58301 -141.93388 183.64812 482.03478 -330.3331 0 1044200 -330.33492 -330.33492 -9.5233753 -11.4167 2.940704 -20.094129 -330.33492 0 1044300 -330.33494 -330.33494 1.4168602 4.002631 -0.099988308 0.34793784 -330.33494 0 1044400 -330.33494 -330.33494 -0.097269274 -0.36702153 -0.14140344 0.21661715 -330.33494 0 1044500 -330.33494 -330.33494 -0.015094267 -0.013884709 -0.016509835 -0.014888255 -330.33494 0 1044585 -330.33494 -330.33494 7.5544296e-06 4.1460325e-05 1.9671644e-06 -2.07642e-05 -330.33494 0 Loop time of 0.360507 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333101828 -330.334943221 -330.334943221 Force two-norm initial, final = 0.686599 1.73494e-07 Force max component initial, final = 0.597161 5.13792e-08 Final line search alpha, max atom move = 1 5.13792e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29073 | 0.29073 | 0.29073 | 0.0 | 80.64 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 6.90 Comm | 0.011491 | 0.011491 | 0.011491 | 0.0 | 3.19 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.12 Other | | 0.0329 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1044585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044585 -330.29531 -330.29531 155.96687 -83.119006 146.27786 404.74176 -330.29531 0 1044600 -330.29647 -330.29647 35.313897 56.944641 35.04402 13.95303 -330.29647 0 1044700 -330.2966 -330.2966 0.074491284 1.5634007 -0.10991726 -1.2300096 -330.2966 0 1044800 -330.29661 -330.29661 0.28809524 0.22129738 0.47582557 0.16716278 -330.29661 0 1044900 -330.29661 -330.29661 0.020224987 0.0056250338 0.058888851 -0.0038389223 -330.29661 0 1045000 -330.29661 -330.29661 0.00031190432 0.00028670431 0.00033601811 0.00031299056 -330.29661 0 1045100 -330.29661 -330.29661 -7.8075378e-07 -1.2332778e-06 -5.0217302e-07 -6.0681054e-07 -330.29661 0 1045136 -330.29661 -330.29661 -1.5356693e-08 -1.3491312e-08 -9.2114387e-09 -2.3367327e-08 -330.29661 0 Loop time of 0.397961 on 1 procs for 551 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 = -330.295312044 -330.296605125 -330.296605125 Force two-norm initial, final = 0.563641 4.77193e-11 Force max component initial, final = 0.501467 2.89494e-11 Final line search alpha, max atom move = 1 2.89494e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32689 | 0.32689 | 0.32689 | 0.0 | 82.14 Neigh | 0.022642 | 0.022642 | 0.022642 | 0.0 | 5.69 Comm | 0.01237 | 0.01237 | 0.01237 | 0.0 | 3.11 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.11 Other | | 0.03553 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1045136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045136 -330.26576 -330.26576 129.23976 -20.487986 105.40903 302.79824 -330.26576 0 1045200 -330.26649 -330.26649 1.8947856 1.9366112 2.225325 1.5224205 -330.26649 0 1045300 -330.26649 -330.26649 0.60114516 0.55823869 0.61846203 0.62673476 -330.26649 0 1045400 -330.26649 -330.26649 -0.89294444 -0.87324669 -0.84327313 -0.96231349 -330.26649 0 1045500 -330.26649 -330.26649 0.0096225754 0.78018136 -0.43191239 -0.31940124 -330.26649 0 1045600 -330.26649 -330.26649 0.054261442 0.040730253 0.067820636 0.054233437 -330.26649 0 1045700 -330.26649 -330.26649 -0.0038709629 -0.0027015923 -0.0059132796 -0.0029980168 -330.26649 0 1045800 -330.26649 -330.26649 0.00021077707 0.00016151474 0.00024795031 0.00022286617 -330.26649 0 1045900 -330.26649 -330.26649 1.7665697e-08 4.3359227e-07 -5.8843191e-08 -3.2175199e-07 -330.26649 0 1045977 -330.26649 -330.26649 9.965266e-10 8.0181664e-09 -2.3324516e-08 1.8295929e-08 -330.26649 0 Loop time of 0.577284 on 1 procs for 841 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 = -330.265757219 -330.266494719 -330.266494719 Force two-norm initial, final = 0.414161 3.95322e-11 Force max component initial, final = 0.375203 2.89043e-11 Final line search alpha, max atom move = 1 2.89043e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49481 | 0.49481 | 0.49481 | 0.0 | 85.71 Neigh | 0.010647 | 0.010647 | 0.010647 | 0.0 | 1.84 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.00 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.13 Other | | 0.05366 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1045977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045977 -330.24649 -330.24649 84.771209 14.08754 60.487748 179.73834 -330.24649 0 1046000 -330.24676 -330.24676 -1.6739913 0.078967469 -1.0528778 -4.0480634 -330.24676 0 1046100 -330.24677 -330.24677 0.78943743 1.3879714 0.29552128 0.68481958 -330.24677 0 1046200 -330.24677 -330.24677 0.21871101 0.029435386 0.35313188 0.27356577 -330.24677 0 1046300 -330.24677 -330.24677 0.10921476 0.16373812 0.078061941 0.085844221 -330.24677 0 1046350 -330.24677 -330.24677 0.03299305 -0.0081114106 0.054496164 0.052594397 -330.24677 0 Loop time of 0.296727 on 1 procs for 373 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 = -330.246492086 -330.246772621 -330.246772621 Force two-norm initial, final = 0.246022 9.49192e-05 Force max component initial, final = 0.222739 6.75387e-05 Final line search alpha, max atom move = 1 6.75387e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24918 | 0.24918 | 0.24918 | 0.0 | 83.98 Neigh | 0.008671 | 0.008671 | 0.008671 | 0.0 | 2.92 Comm | 0.0094452 | 0.0094452 | 0.0094452 | 0.0 | 3.18 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.12 Other | | 0.029 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046350 -330.23839 -330.23839 19.79135 5.333091 12.700582 41.340378 -330.23839 0 1046400 -330.23842 -330.23842 -0.10868179 -0.068805138 -0.16162124 -0.095618989 -330.23842 0 1046500 -330.23842 -330.23842 0.080482116 0.38569648 -0.30878222 0.16453208 -330.23842 0 1046600 -330.23842 -330.23842 0.028431167 0.074303868 -0.079087401 0.090077033 -330.23842 0 1046700 -330.23842 -330.23842 -0.013053384 0.023661858 -0.15586209 0.093040085 -330.23842 0 1046800 -330.23842 -330.23842 0.00079555993 0.0011617219 0.00038718982 0.00083776807 -330.23842 0 1046900 -330.23842 -330.23842 5.9856825e-07 6.1037291e-07 -1.4137926e-06 2.5991244e-06 -330.23842 0 1047000 -330.23842 -330.23842 -1.7484873e-08 -5.2793175e-08 -6.2808158e-09 6.6193719e-09 -330.23842 0 1047029 -330.23842 -330.23842 -3.616829e-09 -9.8489571e-09 -6.3452279e-09 5.3436981e-09 -330.23842 0 Loop time of 0.545185 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 = -330.238392749 -330.238424621 -330.238424621 Force two-norm initial, final = 0.0592277 2.31768e-11 Force max component initial, final = 0.051234 1.22061e-11 Final line search alpha, max atom move = 1 1.22061e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46745 | 0.46745 | 0.46745 | 0.0 | 85.74 Neigh | 0.0062935 | 0.0062935 | 0.0062935 | 0.0 | 1.15 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 2.99 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.13 Other | | 0.05426 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047029 -330.24163 -330.24163 -52.830614 -22.836934 -35.385024 -100.26988 -330.24163 0 1047100 -330.2417 -330.2417 0.25023242 -7.5926392 4.071366 4.2719705 -330.2417 0 1047200 -330.2417 -330.2417 0.21767008 0.51950099 0.37815561 -0.24464636 -330.2417 0 1047300 -330.2417 -330.2417 0.16443249 0.40617962 0.020219384 0.066898452 -330.2417 0 1047400 -330.2417 -330.2417 0.34191099 0.39175854 0.31337397 0.32060047 -330.2417 0 1047500 -330.2417 -330.2417 0.028393121 0.0044232144 0.059766055 0.020990093 -330.2417 0 1047600 -330.2417 -330.2417 0.021399284 0.011169476 -0.033389397 0.086417774 -330.2417 0 1047667 -330.2417 -330.2417 -0.0029348893 -0.0047210465 -0.00281843 -0.0012651915 -330.2417 0 Loop time of 0.483231 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 = -330.241626518 -330.241703011 -330.241703011 Force two-norm initial, final = 0.139066 1.37069e-05 Force max component initial, final = 0.124269 5.85079e-06 Final line search alpha, max atom move = 1 5.85079e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40933 | 0.40933 | 0.40933 | 0.0 | 84.71 Neigh | 0.012368 | 0.012368 | 0.012368 | 0.0 | 2.56 Comm | 0.014658 | 0.014658 | 0.014658 | 0.0 | 3.03 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.04613 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047667 -330.25601 -330.25601 -112.66408 -26.828261 -80.63701 -230.52698 -330.25601 0 1047700 -330.25639 -330.25639 -0.461841 2.3324136 1.4200199 -5.1379566 -330.25639 0 1047800 -330.25641 -330.25641 -0.37560208 0.91305593 -2.7143758 0.67451368 -330.25641 0 1047900 -330.25641 -330.25641 0.11248918 -0.23365722 0.28944634 0.28167842 -330.25641 0 1048000 -330.25641 -330.25641 -0.020488223 -0.024167016 0.10248924 -0.13978689 -330.25641 0 1048100 -330.25641 -330.25641 0.0049717663 -0.0035844211 -0.0010691556 0.019568876 -330.25641 0 1048200 -330.25641 -330.25641 -1.9672861e-06 1.3476696e-05 -1.070367e-05 -8.674884e-06 -330.25641 0 1048277 -330.25641 -330.25641 -1.1196683e-08 3.2277342e-09 2.3036935e-07 -2.6718714e-07 -330.25641 0 Loop time of 0.448619 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 = -330.256008997 -330.256407221 -330.256407221 Force two-norm initial, final = 0.314588 1.44769e-09 Force max component initial, final = 0.285689 3.50991e-10 Final line search alpha, max atom move = 1 3.50991e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37462 | 0.37462 | 0.37462 | 0.0 | 83.51 Neigh | 0.017938 | 0.017938 | 0.017938 | 0.0 | 4.00 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 3.09 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.14 Other | | 0.04149 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1048277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048277 -330.28068 -330.28068 -151.20133 9.8002933 -121.22789 -342.17639 -330.28068 0 1048300 -330.28149 -330.28149 21.062214 50.896917 -5.1472805 17.437006 -330.28149 0 1048400 -330.28159 -330.28159 -1.229521 -0.62938475 -1.7650982 -1.2940802 -330.28159 0 1048500 -330.28159 -330.28159 0.1775091 -0.25448546 0.47372564 0.31328713 -330.28159 0 1048600 -330.28159 -330.28159 0.046083591 0.039725027 -0.0788624 0.17738815 -330.28159 0 1048611 -330.28159 -330.28159 -0.010241011 0.0035919059 -0.026483167 -0.0078317725 -330.28159 0 Loop time of 0.260662 on 1 procs for 334 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 = -330.280684676 -330.281586795 -330.281586795 Force two-norm initial, final = 0.465285 4.22538e-05 Force max component initial, final = 0.424014 3.28135e-05 Final line search alpha, max atom move = 1 3.28135e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20326 | 0.20326 | 0.20326 | 0.0 | 77.98 Neigh | 0.025564 | 0.025564 | 0.025564 | 0.0 | 9.81 Comm | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 3.39 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.12 Other | | 0.02263 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1048611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048611 -330.31373 -330.31373 -174.87247 67.726733 -157.19525 -435.14889 -330.31373 0 1048700 -330.31522 -330.31522 -17.276038 -17.631827 -29.163524 -5.0327628 -330.31522 0 1048800 -330.31523 -330.31523 -0.13651522 0.0932978 0.11227046 -0.61511393 -330.31523 0 1048900 -330.31523 -330.31523 -0.11592151 -0.24178204 0.050901981 -0.15688448 -330.31523 0 1049000 -330.31523 -330.31523 -0.028926039 -0.17972236 -0.066363257 0.15930751 -330.31523 0 1049100 -330.31523 -330.31523 -0.0032885288 -0.0037137651 -0.0035407781 -0.0026110433 -330.31523 0 1049200 -330.31523 -330.31523 -6.3910447e-05 -4.7558966e-05 -8.410561e-05 -6.0066764e-05 -330.31523 0 1049216 -330.31523 -330.31523 -3.1883439e-05 -8.0891697e-05 0.00027505978 -0.0002898184 -330.31523 0 Loop time of 0.456564 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 = -330.313734985 -330.315233024 -330.315233024 Force two-norm initial, final = 0.598462 5.0946e-07 Force max component initial, final = 0.539156 3.59122e-07 Final line search alpha, max atom move = 1 3.59122e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37492 | 0.37492 | 0.37492 | 0.0 | 82.12 Neigh | 0.024713 | 0.024713 | 0.024713 | 0.0 | 5.41 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 3.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.04186 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049216 -330.3523 -330.3523 -193.26637 117.68519 -189.83007 -507.65423 -330.3523 0 1049300 -330.35436 -330.35436 -17.163907 -11.079007 -37.132107 -3.2806071 -330.35436 0 1049400 -330.35439 -330.35439 2.5089028 4.2409397 2.2948406 0.9909282 -330.35439 0 1049500 -330.35439 -330.35439 -0.07557327 0.36175033 0.5691168 -1.1575869 -330.35439 0 1049600 -330.35439 -330.35439 0.030971692 0.024608751 0.031903224 0.036403101 -330.35439 0 1049653 -330.35439 -330.35439 0.010156473 0.015764057 0.0082137035 0.0064916587 -330.35439 0 Loop time of 0.346735 on 1 procs for 437 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 = -330.352299199 -330.354393965 -330.354393965 Force two-norm initial, final = 0.708662 2.6327e-05 Force max component initial, final = 0.628903 1.95219e-05 Final line search alpha, max atom move = 1 1.95219e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27542 | 0.27542 | 0.27542 | 0.0 | 79.43 Neigh | 0.028023 | 0.028023 | 0.028023 | 0.0 | 8.08 Comm | 0.011508 | 0.011508 | 0.011508 | 0.0 | 3.32 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.11 Other | | 0.03133 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 1049653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049653 -330.39272 -330.39272 -205.55824 148.2392 -218.82306 -546.09087 -330.39272 0 1049700 -330.39515 -330.39515 42.309139 27.235307 47.136492 52.555617 -330.39515 0 1049800 -330.39523 -330.39523 -0.36225864 0.097007346 -0.30806745 -0.87571582 -330.39523 0 1049900 -330.39523 -330.39523 -0.99091214 -0.65775467 -1.737205 -0.57777674 -330.39523 0 1050000 -330.39523 -330.39523 -0.13452679 -0.16303043 -0.1880973 -0.052452655 -330.39523 0 1050045 -330.39523 -330.39523 -0.0082306467 -0.022119649 -0.028967788 0.026395497 -330.39523 0 Loop time of 0.310346 on 1 procs for 392 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 = -330.392720289 -330.39523359 -330.39523359 Force two-norm initial, final = 0.774092 5.62875e-05 Force max component initial, final = 0.676413 3.58789e-05 Final line search alpha, max atom move = 1 3.58789e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24523 | 0.24523 | 0.24523 | 0.0 | 79.02 Neigh | 0.026664 | 0.026664 | 0.026664 | 0.0 | 8.59 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 3.32 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.11 Other | | 0.02773 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050045 -330.43012 -330.43012 -199.84706 165.49954 -240.143 -524.89773 -330.43012 0 1050100 -330.43249 -330.43249 29.380009 44.50538 37.646277 5.9883697 -330.43249 0 1050200 -330.43259 -330.43259 1.8382905 2.979341 -0.34732621 2.8828568 -330.43259 0 1050300 -330.43259 -330.43259 1.1798339 2.6222549 -1.4429311 2.360178 -330.43259 0 1050400 -330.43259 -330.43259 -0.07577285 -0.25755561 0.12843985 -0.098202791 -330.43259 0 1050500 -330.43259 -330.43259 0.014709723 0.027533494 0.01240341 0.0041922669 -330.43259 0 1050600 -330.43259 -330.43259 0.0005583365 0.00057163171 0.00040302257 0.00070035521 -330.43259 0 1050700 -330.43259 -330.43259 2.8322527e-05 2.541028e-05 1.990034e-05 3.9656962e-05 -330.43259 0 1050769 -330.43259 -330.43259 -1.5758557e-06 1.4911609e-06 2.238144e-06 -8.456872e-06 -330.43259 0 Loop time of 0.521834 on 1 procs for 724 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 = -330.430118323 -330.432587506 -330.432587506 Force two-norm initial, final = 0.765086 1.13458e-08 Force max component initial, final = 0.650052 1.04751e-08 Final line search alpha, max atom move = 1 1.04751e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43109 | 0.43109 | 0.43109 | 0.0 | 82.61 Neigh | 0.02585 | 0.02585 | 0.02585 | 0.0 | 4.95 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 3.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.13 Other | | 0.04771 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1050769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050769 -330.45779 -330.45779 -161.34677 177.06513 -246.52055 -414.5849 -330.45779 0 1050800 -330.45934 -330.45934 13.19476 34.407198 -18.147453 23.324535 -330.45934 0 1050900 -330.45953 -330.45953 -1.1971499 -1.8877925 1.9332798 -3.6369369 -330.45953 0 1051000 -330.45953 -330.45953 -0.44707832 -0.78019168 -0.21587861 -0.34516466 -330.45953 0 1051100 -330.45953 -330.45953 -0.94628552 0.072643267 -1.437961 -1.4735388 -330.45953 0 1051200 -330.45953 -330.45953 -0.2814155 -1.1832645 0.82253954 -0.48352154 -330.45953 0 1051300 -330.45953 -330.45953 -0.22807946 -0.072403967 -0.31374704 -0.29808736 -330.45953 0 1051400 -330.45953 -330.45953 0.0020528968 0.0049763884 0.017698533 -0.016516231 -330.45953 0 1051500 -330.45953 -330.45953 2.6598329e-07 0.00014924803 -0.00018006162 3.1611537e-05 -330.45953 0 1051600 -330.45953 -330.45953 -7.6450836e-08 -6.2395537e-08 -9.7302892e-08 -6.965408e-08 -330.45953 0 1051603 -330.45953 -330.45953 9.4451447e-08 -1.0822849e-07 7.8369016e-08 3.1321382e-07 -330.45953 0 Loop time of 0.602713 on 1 procs for 834 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457791782 -330.45953444 -330.45953444 Force two-norm initial, final = 0.652872 4.23475e-10 Force max component initial, final = 0.51335 3.87885e-10 Final line search alpha, max atom move = 1 3.87885e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5002 | 0.5002 | 0.5002 | 0.0 | 82.99 Neigh | 0.027133 | 0.027133 | 0.027133 | 0.0 | 4.50 Comm | 0.018989 | 0.018989 | 0.018989 | 0.0 | 3.15 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.11 Other | | 0.05555 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051603 -330.4677 -330.4677 -77.302274 186.16523 -228.59999 -189.47206 -330.4677 0 1051700 -330.46826 -330.46826 -0.43714439 0.97440341 -3.2024676 0.91663096 -330.46826 0 1051800 -330.46826 -330.46826 -0.31220734 -1.8101929 0.49545608 0.3781148 -330.46826 0 1051900 -330.46827 -330.46827 -0.039683972 -0.044111973 -0.10694593 0.032005987 -330.46827 0 1052000 -330.46827 -330.46827 -0.00021375196 0.0012286207 0.0002348587 -0.0021047353 -330.46827 0 1052100 -330.46827 -330.46827 -5.3984146e-05 -5.4314414e-05 -4.2391568e-05 -6.5246457e-05 -330.46827 0 1052200 -330.46827 -330.46827 -4.8063696e-09 1.4358826e-07 2.6459852e-08 -1.8446722e-07 -330.46827 0 1052272 -330.46827 -330.46827 6.6412273e-09 1.1469804e-08 6.661636e-09 1.7922421e-09 -330.46827 0 Loop time of 0.490498 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 = -330.467700659 -330.468266585 -330.468266585 Force two-norm initial, final = 0.440796 1.84249e-11 Force max component initial, final = 0.283018 1.41945e-11 Final line search alpha, max atom move = 1 1.41945e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40053 | 0.40053 | 0.40053 | 0.0 | 81.66 Neigh | 0.028851 | 0.028851 | 0.028851 | 0.0 | 5.88 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 3.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.12 Other | | 0.04461 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052272 -330.45274 -330.45274 69.511467 212.47252 -186.22779 182.28967 -330.45274 0 1052300 -330.45319 -330.45319 7.1480654 12.234725 37.662535 -28.453063 -330.45319 0 1052400 -330.45323 -330.45323 -0.7841355 -0.62982 -0.71947038 -1.0031161 -330.45323 0 1052500 -330.45323 -330.45323 0.94756113 0.61103833 0.092103561 2.1395415 -330.45323 0 1052600 -330.45324 -330.45324 0.31877693 0.36189404 0.51330175 0.081134993 -330.45324 0 1052700 -330.45324 -330.45324 -0.20036053 -0.19444333 -0.20258105 -0.20405722 -330.45324 0 1052800 -330.45324 -330.45324 -0.011058177 -0.0030368724 -0.0419208 0.011783142 -330.45324 0 1052900 -330.45324 -330.45324 0.12020374 0.11744985 0.08749092 0.15567044 -330.45324 0 1053000 -330.45324 -330.45324 0.0013151592 -8.4028436e-05 0.0012366493 0.0027928566 -330.45324 0 1053100 -330.45324 -330.45324 -0.00028259656 0.00060056832 -0.0012550135 -0.0001933445 -330.45324 0 1053200 -330.45324 -330.45324 -2.2441524e-05 -2.9992669e-05 -4.1772852e-06 -3.3154617e-05 -330.45324 0 1053248 -330.45324 -330.45324 4.7352564e-08 1.4127162e-08 2.2624373e-07 -9.8313197e-08 -330.45324 0 Loop time of 0.676462 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452743066 -330.453236365 -330.453236365 Force two-norm initial, final = 0.422822 3.52865e-10 Force max component initial, final = 0.263032 2.80178e-10 Final line search alpha, max atom move = 1 2.80178e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56944 | 0.56944 | 0.56944 | 0.0 | 84.18 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 3.16 Comm | 0.021074 | 0.021074 | 0.021074 | 0.0 | 3.12 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06355 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1053248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053248 -330.40758 -330.40758 295.1546 284.34091 -140.88838 742.01127 -330.40758 0 1053300 -330.41174 -330.41174 -34.738858 -22.13634 -34.811628 -47.268605 -330.41174 0 1053400 -330.41188 -330.41188 14.210639 -1.398761 30.781559 13.249118 -330.41188 0 1053500 -330.41189 -330.41189 -0.73929177 -0.50645462 -0.37816847 -1.3332522 -330.41189 0 1053600 -330.41189 -330.41189 -0.020671599 0.026510353 -0.095071381 0.006546231 -330.41189 0 1053700 -330.41189 -330.41189 0.086964046 -0.17434491 0.29165589 0.14358116 -330.41189 0 1053800 -330.41189 -330.41189 0.015961741 -0.093778986 0.081561545 0.060102664 -330.41189 0 1053900 -330.41189 -330.41189 0.0059867368 -0.0023098906 0.0090290304 0.011241071 -330.41189 0 1054000 -330.41189 -330.41189 -1.8346488e-05 -5.5599424e-05 -2.3348432e-05 2.3908392e-05 -330.41189 0 1054100 -330.41189 -330.41189 -6.7201997e-08 -1.8588772e-07 -6.1553814e-08 4.5835546e-08 -330.41189 0 1054193 -330.41189 -330.41189 -5.4148058e-09 -2.2558736e-08 -1.1051757e-08 1.7366076e-08 -330.41189 0 Loop time of 0.735855 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 = -330.40757902 -330.411886 -330.411886 Force two-norm initial, final = 1.03228 6.69556e-11 Force max component initial, final = 0.918633 2.79323e-11 Final line search alpha, max atom move = 1 2.79323e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60257 | 0.60257 | 0.60257 | 0.0 | 81.89 Neigh | 0.038643 | 0.038643 | 0.038643 | 0.0 | 5.25 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 3.21 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.12 Other | | 0.06994 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054193 -330.33707 -330.33707 437.12314 271.46191 -94.508222 1134.4157 -330.33707 0 1054200 -330.34339 -330.34339 -39.720961 9.5266503 -16.562439 -112.12709 -330.34339 0 1054300 -330.34609 -330.34609 -7.2999528 -9.1422677 -7.6512222 -5.1063685 -330.34609 0 1054400 -330.34611 -330.34611 2.3459803 1.1834428 4.1876305 1.6668675 -330.34611 0 1054500 -330.34611 -330.34611 0.63451431 0.35537453 1.0078543 0.54031409 -330.34611 0 1054600 -330.34611 -330.34611 0.0055671731 -0.0087339922 0.045096001 -0.019660489 -330.34611 0 1054690 -330.34611 -330.34611 0.032123312 0.086028007 0.020132159 -0.0097902299 -330.34611 0 Loop time of 0.370445 on 1 procs for 497 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 = -330.337071253 -330.346107678 -330.346107678 Force two-norm initial, final = 1.5023 0.000111645 Force max component initial, final = 1.40475 0.000106568 Final line search alpha, max atom move = 1 0.000106568 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29906 | 0.29906 | 0.29906 | 0.0 | 80.73 Neigh | 0.025022 | 0.025022 | 0.025022 | 0.0 | 6.75 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.28 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.11 Other | | 0.0337 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054690 -330.25127 -330.25127 496.39914 205.3508 -47.805493 1331.6521 -330.25127 0 1054700 -330.26146 -330.26146 61.314598 304.65776 -370.08469 249.37072 -330.26146 0 1054800 -330.26313 -330.26313 -4.9300899 -5.7752774 -1.7472756 -7.2677166 -330.26313 0 1054900 -330.26314 -330.26314 -2.9407222 -0.079961441 -7.4485564 -1.2936488 -330.26314 0 1055000 -330.26314 -330.26314 -0.31591684 -0.46515352 -0.011894705 -0.4707023 -330.26314 0 1055100 -330.26314 -330.26314 -0.015378881 -0.027985762 -0.014525216 -0.0036256658 -330.26314 0 1055200 -330.26314 -330.26314 -0.0009927162 -0.0027821069 0.00089183507 -0.0010878768 -330.26314 0 1055300 -330.26314 -330.26314 -0.00016903106 -0.00025963972 -0.00012783047 -0.000119623 -330.26314 0 1055400 -330.26314 -330.26314 -4.8232099e-06 -4.9806053e-06 -4.6538593e-06 -4.8351651e-06 -330.26314 0 1055500 -330.26314 -330.26314 3.5846974e-08 -3.126237e-10 3.6858312e-08 7.0995232e-08 -330.26314 0 1055554 -330.26314 -330.26314 -4.9295855e-08 -3.0984187e-08 -4.376442e-08 -7.3138958e-08 -330.26314 0 Loop time of 0.641195 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251267825 -330.263143233 -330.263143233 Force two-norm initial, final = 1.73374 1.13134e-10 Force max component initial, final = 1.64949 9.0569e-11 Final line search alpha, max atom move = 1 9.0569e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52423 | 0.52423 | 0.52423 | 0.0 | 81.76 Neigh | 0.035611 | 0.035611 | 0.035611 | 0.0 | 5.55 Comm | 0.020743 | 0.020743 | 0.020743 | 0.0 | 3.23 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.05967 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1055554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055554 -330.15824 -330.15824 514.0918 134.77534 -7.8268056 1415.3269 -330.15824 0 1055600 -330.17095 -330.17095 14.877449 18.633263 6.4495621 19.549521 -330.17095 0 1055700 -330.17118 -330.17118 -2.2427332 -2.0750897 -0.29965204 -4.3534579 -330.17118 0 1055800 -330.1712 -330.1712 0.063686072 0.03295244 0.064862957 0.093242819 -330.1712 0 1055900 -330.1712 -330.1712 0.18828629 0.12875316 0.24593494 0.19017077 -330.1712 0 1055964 -330.1712 -330.1712 -0.0001883958 -0.0010119498 -0.0020068032 0.0024535656 -330.1712 0 Loop time of 0.35132 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158241279 -330.171197529 -330.171197529 Force two-norm initial, final = 1.8292 5.96732e-06 Force max component initial, final = 1.75373 3.03939e-06 Final line search alpha, max atom move = 1 3.03939e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26534 | 0.26534 | 0.26534 | 0.0 | 75.53 Neigh | 0.042164 | 0.042164 | 0.042164 | 0.0 | 12.00 Comm | 0.012188 | 0.012188 | 0.012188 | 0.0 | 3.47 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.12 Other | | 0.03114 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1055964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055964 -330.06468 -330.06468 506.26949 74.128241 20.229507 1424.4507 -330.06468 0 1056000 -330.07692 -330.07692 203.12966 214.30113 269.99071 125.09713 -330.07692 0 1056100 -330.07735 -330.07735 -15.329335 -31.792469 -27.18915 12.993614 -330.07735 0 1056200 -330.07738 -330.07738 4.4917686 7.1745851 3.317182 2.9835387 -330.07738 0 1056300 -330.07738 -330.07738 -0.565767 -1.0086691 0.10007539 -0.78870724 -330.07738 0 1056400 -330.07738 -330.07738 -0.01076226 -0.016704089 -0.013982639 -0.0016000531 -330.07738 0 1056500 -330.07738 -330.07738 -0.0023901597 0.004168531 -0.022931781 0.011592771 -330.07738 0 1056600 -330.07738 -330.07738 -0.00090456821 -0.0043460755 0.013736325 -0.012103954 -330.07738 0 1056700 -330.07738 -330.07738 0.0004696367 -0.00016227001 -0.0020721434 0.0036433235 -330.07738 0 1056786 -330.07738 -330.07738 -7.9905236e-07 -1.3878898e-08 -8.8212675e-07 -1.5011514e-06 -330.07738 0 Loop time of 0.654882 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 = -330.064682356 -330.077377508 -330.077377508 Force two-norm initial, final = 1.83475 2.16141e-09 Force max component initial, final = 1.76568 1.86032e-09 Final line search alpha, max atom move = 1 1.86032e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51688 | 0.51688 | 0.51688 | 0.0 | 78.93 Neigh | 0.054924 | 0.054924 | 0.054924 | 0.0 | 8.39 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 3.36 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.14 Other | | 0.06004 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 151 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056786 -329.97557 -329.97557 481.99598 30.174843 38.175364 1377.6377 -329.97557 0 1056800 -329.9858 -329.9858 235.65787 254.66742 285.46866 166.83754 -329.9858 0 1056900 -329.98707 -329.98707 -9.4399935 -41.732628 20.037429 -6.6247818 -329.98707 0 1057000 -329.98708 -329.98708 1.1017313 1.5210766 1.6657477 0.11836945 -329.98708 0 1057100 -329.98708 -329.98708 0.49985093 0.92049821 0.49408216 0.08497243 -329.98708 0 1057200 -329.98708 -329.98708 0.081738668 0.18506679 0.10070328 -0.040554074 -329.98708 0 1057300 -329.98708 -329.98708 -0.006399149 -0.080943494 -0.013235528 0.074981575 -329.98708 0 1057400 -329.98708 -329.98708 0.14913294 0.15266332 0.022364048 0.27237145 -329.98708 0 1057500 -329.98708 -329.98708 0.0037621512 0.080509478 0.005397143 -0.074620167 -329.98708 0 1057600 -329.98708 -329.98708 0.00040125366 -0.0017136902 0.0064408567 -0.0035234055 -329.98708 0 1057700 -329.98708 -329.98708 4.9568085e-07 3.8644099e-06 -3.7864315e-07 -1.9987241e-06 -329.98708 0 1057800 -329.98708 -329.98708 -1.6409984e-08 -1.0874612e-08 -4.5424316e-08 7.0689746e-09 -329.98708 0 1057885 -329.98708 -329.98708 -1.5810464e-08 -2.8071453e-08 -1.8481965e-08 -8.7797481e-10 -329.98708 0 Loop time of 0.882541 on 1 procs for 1099 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 = -329.975572487 -329.987079995 -329.987079995 Force two-norm initial, final = 1.77175 4.24797e-11 Force max component initial, final = 1.7083 3.483e-11 Final line search alpha, max atom move = 1 3.483e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74459 | 0.74459 | 0.74459 | 0.0 | 84.37 Neigh | 0.027533 | 0.027533 | 0.027533 | 0.0 | 3.12 Comm | 0.027849 | 0.027849 | 0.027849 | 0.0 | 3.16 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.12 Other | | 0.08133 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1057885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057885 -329.8943 -329.8943 445.31787 2.1124842 48.680475 1285.1606 -329.8943 0 1057900 -329.90301 -329.90301 -66.907759 -213.03462 146.30033 -133.98898 -329.90301 0 1058000 -329.90403 -329.90403 12.281869 32.470329 -6.8430537 11.218333 -329.90403 0 1058100 -329.90404 -329.90404 -1.2734066 -1.1830898 -2.1233236 -0.51380643 -329.90404 0 1058200 -329.90405 -329.90405 -0.42392475 0.23637507 -0.48787117 -1.0202781 -329.90405 0 1058300 -329.90405 -329.90405 -0.067477466 -0.21453248 -0.046480203 0.058580286 -329.90405 0 1058400 -329.90405 -329.90405 0.0046181198 0.006713786 0.0035146706 0.0036259029 -329.90405 0 1058500 -329.90405 -329.90405 2.1612243e-05 3.3099796e-05 4.8516331e-05 -1.6779398e-05 -329.90405 0 1058600 -329.90405 -329.90405 -2.1909905e-06 -4.6684822e-06 -4.1575381e-06 2.2530487e-06 -329.90405 0 1058689 -329.90405 -329.90405 -2.8128184e-08 1.3627286e-08 -2.5744247e-08 -7.2267592e-08 -329.90405 0 Loop time of 0.607574 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.894295415 -329.904045551 -329.904045551 Force two-norm initial, final = 1.65182 9.68649e-11 Force max component initial, final = 1.59422 8.96328e-11 Final line search alpha, max atom move = 1 8.96328e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49662 | 0.49662 | 0.49662 | 0.0 | 81.74 Neigh | 0.03415 | 0.03415 | 0.03415 | 0.0 | 5.62 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 3.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05635 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1058689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058689 -329.92144 -329.92144 -85.103545 -30.9933 35.775828 -260.09316 -329.92144 0 1058700 -329.92181 -329.92181 -36.107973 -5.4261156 -32.938647 -69.959157 -329.92181 0 1058800 -329.92186 -329.92186 -0.10957104 -0.3024908 -0.28946082 0.26323849 -329.92186 0 1058900 -329.92186 -329.92186 -0.76607845 -0.48533767 -0.62922374 -1.183674 -329.92186 0 1059000 -329.92186 -329.92186 -0.00042589133 0.00020415866 0.0020777108 -0.0035595435 -329.92186 0 1059100 -329.92186 -329.92186 1.3070681e-06 -1.6500289e-06 -7.1259564e-07 6.2838288e-06 -329.92186 0 1059159 -329.92186 -329.92186 4.0316456e-07 4.2430956e-07 4.524736e-07 3.3271052e-07 -329.92186 0 Loop time of 0.340455 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92144037 -329.921858728 -329.921858728 Force two-norm initial, final = 0.338043 1.01837e-09 Force max component initial, final = 0.322757 5.61416e-10 Final line search alpha, max atom move = 1 5.61416e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28504 | 0.28504 | 0.28504 | 0.0 | 83.72 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 3.70 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 3.08 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.13 Other | | 0.0318 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1059159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059159 -329.84083 -329.84083 389.5541 -26.619931 51.906157 1143.3761 -329.84083 0 1059200 -329.84823 -329.84823 -10.126055 -19.226006 -4.4658966 -6.6862632 -329.84823 0 1059300 -329.84846 -329.84846 1.4460971 2.4973886 1.9001715 -0.059268791 -329.84846 0 1059400 -329.84846 -329.84846 -0.81975123 -3.0490751 -0.030643855 0.62046532 -329.84846 0 1059500 -329.84846 -329.84846 -0.61839405 -0.74775112 -0.44112602 -0.666305 -329.84846 0 1059600 -329.84846 -329.84846 0.12961436 0.25672274 0.035677881 0.096442476 -329.84846 0 1059700 -329.84846 -329.84846 -9.121193e-05 6.3426011e-05 -0.00017768285 -0.00015937895 -329.84846 0 1059800 -329.84846 -329.84846 -7.8941485e-05 -0.00015970714 5.2154344e-05 -0.00012927166 -329.84846 0 1059900 -329.84846 -329.84846 -1.2414331e-05 -1.1615486e-05 -1.1082434e-05 -1.4545073e-05 -329.84846 0 1059990 -329.84846 -329.84846 -7.3798571e-09 -1.465184e-08 1.7688689e-08 -2.5176421e-08 -329.84846 0 Loop time of 0.61823 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 = -329.84083494 -329.848459159 -329.848459159 Force two-norm initial, final = 1.46972 4.40015e-11 Force max component initial, final = 1.41874 3.12357e-11 Final line search alpha, max atom move = 1 3.12357e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50976 | 0.50976 | 0.50976 | 0.0 | 82.45 Neigh | 0.030052 | 0.030052 | 0.030052 | 0.0 | 4.86 Comm | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.17 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.12 Other | | 0.05794 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059990 -329.77949 -329.77949 328.02338 -47.596228 41.135918 990.53045 -329.77949 0 1060000 -329.78425 -329.78425 -39.058922 -432.66156 52.368504 263.11629 -329.78425 0 1060100 -329.78511 -329.78511 -0.028654241 1.6833229 -2.5325477 0.76326205 -329.78511 0 1060200 -329.78512 -329.78512 -0.33451957 -0.27637506 0.13862882 -0.86581248 -329.78512 0 1060300 -329.78512 -329.78512 0.14822868 0.42333279 -0.090913106 0.11226636 -329.78512 0 1060400 -329.78512 -329.78512 -0.00050447967 0.024954042 -0.0096381999 -0.016829281 -329.78512 0 1060500 -329.78512 -329.78512 -0.0030717013 -0.00056825345 -0.0007198509 -0.0079269995 -329.78512 0 1060600 -329.78512 -329.78512 -1.0803046e-06 -1.1319593e-05 7.0835246e-06 9.9515446e-07 -329.78512 0 1060700 -329.78512 -329.78512 -3.6738885e-08 2.4598422e-08 1.3831305e-07 -2.7312813e-07 -329.78512 0 1060794 -329.78512 -329.78512 3.1770796e-08 5.4412563e-08 1.1029971e-08 2.9869853e-08 -329.78512 0 Loop time of 0.566414 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.779487104 -329.785123396 -329.785123396 Force two-norm initial, final = 1.27357 7.84262e-11 Force max component initial, final = 1.22948 6.75675e-11 Final line search alpha, max atom move = 1 6.75675e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46245 | 0.46245 | 0.46245 | 0.0 | 81.65 Neigh | 0.034698 | 0.034698 | 0.034698 | 0.0 | 6.13 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 3.18 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.12 Other | | 0.05042 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060794 -329.72807 -329.72807 261.2624 -63.384822 25.526927 821.6451 -329.72807 0 1060800 -329.73064 -329.73064 108.65146 146.9571 -2.7585675 181.75584 -329.73064 0 1060900 -329.73189 -329.73189 16.631388 22.683371 21.375918 5.8348735 -329.73189 0 1061000 -329.73191 -329.73191 -4.0071955 1.1750032 -6.3603779 -6.8362118 -329.73191 0 1061100 -329.73191 -329.73191 0.072521991 0.15234836 0.090098155 -0.024880544 -329.73191 0 1061200 -329.73191 -329.73191 0.017117452 0.02197425 0.013945406 0.015432701 -329.73191 0 1061300 -329.73191 -329.73191 -0.00065130037 -0.0016334198 6.5255516e-05 -0.00038573689 -329.73191 0 1061363 -329.73191 -329.73191 -4.2985745e-05 -6.3853092e-05 -5.79462e-05 -7.1579439e-06 -329.73191 0 Loop time of 0.438381 on 1 procs for 569 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 = -329.728067691 -329.731914843 -329.731914843 Force two-norm initial, final = 1.05762 1.12829e-07 Force max component initial, final = 1.02014 7.93063e-08 Final line search alpha, max atom move = 1 7.93063e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35075 | 0.35075 | 0.35075 | 0.0 | 80.01 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 7.61 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.12 Other | | 0.03934 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061363 -329.68632 -329.68632 200.00807 -61.555947 11.765818 649.81435 -329.68632 0 1061400 -329.68863 -329.68863 24.718515 25.368926 9.7389151 39.047703 -329.68863 0 1061500 -329.68872 -329.68872 0.063573598 0.63266729 -0.056621995 -0.3853245 -329.68872 0 1061600 -329.68872 -329.68872 0.27579497 0.20024931 0.49780895 0.12932667 -329.68872 0 1061700 -329.68872 -329.68872 0.05391009 0.1226135 0.13531011 -0.096193338 -329.68872 0 1061800 -329.68872 -329.68872 0.062172216 0.01141234 0.062432009 0.1126723 -329.68872 0 1061900 -329.68872 -329.68872 -0.0022776274 -0.0021611129 -0.0069365806 0.0022648112 -329.68872 0 1062000 -329.68872 -329.68872 -0.0010981136 0.0014766009 -0.00045752243 -0.0043134192 -329.68872 0 1062035 -329.68872 -329.68872 0.00078463671 0.001021698 -0.0023648778 0.00369709 -329.68872 0 Loop time of 0.475378 on 1 procs for 672 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 = -329.686318329 -329.688723709 -329.688723709 Force two-norm initial, final = 0.837341 6.19513e-06 Force max component initial, final = 0.806975 4.59087e-06 Final line search alpha, max atom move = 1 4.59087e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39251 | 0.39251 | 0.39251 | 0.0 | 82.57 Neigh | 0.025184 | 0.025184 | 0.025184 | 0.0 | 5.30 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 3.13 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04215 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 77 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 : 1062035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062035 -329.6544 -329.6544 148.99549 -37.658657 2.6612087 481.98393 -329.6544 0 1062100 -329.65571 -329.65571 -1.7323422 -9.5066958 10.960571 -6.6509015 -329.65571 0 1062200 -329.65574 -329.65574 -1.2264684 -1.8531417 0.018573547 -1.8448369 -329.65574 0 1062300 -329.65574 -329.65574 -0.16908967 -0.18957857 -0.058116732 -0.25957372 -329.65574 0 1062400 -329.65574 -329.65574 0.36078681 0.31919834 0.89114762 -0.12798553 -329.65574 0 1062500 -329.65574 -329.65574 -0.029864321 -0.026127374 -0.036519713 -0.026945877 -329.65574 0 1062525 -329.65574 -329.65574 0.0095122053 0.013571103 0.0034515701 0.011513943 -329.65574 0 Loop time of 0.382671 on 1 procs for 490 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 = -329.654401526 -329.655736213 -329.655736213 Force two-norm initial, final = 0.620282 2.2855e-05 Force max component initial, final = 0.598657 1.68594e-05 Final line search alpha, max atom move = 1 1.68594e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31377 | 0.31377 | 0.31377 | 0.0 | 82.00 Neigh | 0.019397 | 0.019397 | 0.019397 | 0.0 | 5.07 Comm | 0.012232 | 0.012232 | 0.012232 | 0.0 | 3.20 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.13 Other | | 0.03669 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1062525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062525 -329.63295 -329.63295 103.93739 -4.0902345 -1.7200283 317.62242 -329.63295 0 1062600 -329.63353 -329.63353 -2.8265074 0.39065353 -36.052953 27.182777 -329.63353 0 1062700 -329.63354 -329.63354 0.23718669 -0.0020204318 0.49903009 0.21455041 -329.63354 0 1062800 -329.63354 -329.63354 0.33510334 0.12871232 0.81860653 0.057991177 -329.63354 0 1062832 -329.63354 -329.63354 0.04675974 0.032121894 0.027814054 0.08034327 -329.63354 0 Loop time of 0.225946 on 1 procs for 307 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 = -329.632945526 -329.633539286 -329.633539286 Force two-norm initial, final = 0.407875 0.000157395 Force max component initial, final = 0.39456 9.98025e-05 Final line search alpha, max atom move = 1 9.98025e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18369 | 0.18369 | 0.18369 | 0.0 | 81.30 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 6.24 Comm | 0.0072656 | 0.0072656 | 0.0072656 | 0.0 | 3.22 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.12 Other | | 0.02057 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062832 -329.62269 -329.62269 53.250246 11.455926 -2.3441772 150.63899 -329.62269 0 1062900 -329.62283 -329.62283 -3.2729599 -2.9807091 -8.5417618 1.7035911 -329.62283 0 1063000 -329.62284 -329.62284 -0.63555365 -0.34732275 -0.31054319 -1.248795 -329.62284 0 1063100 -329.62284 -329.62284 -0.60569255 -0.026836561 -0.64651402 -1.1437271 -329.62284 0 1063200 -329.62284 -329.62284 -0.0029787921 -0.0042071185 -0.0013086907 -0.003420567 -329.62284 0 1063205 -329.62284 -329.62284 0.0010866456 0.001194007 0.0010701022 0.00099582765 -329.62284 0 Loop time of 0.295161 on 1 procs for 373 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 = -329.622690771 -329.622837866 -329.622837866 Force two-norm initial, final = 0.194546 5.38706e-06 Force max component initial, final = 0.187146 1.48343e-06 Final line search alpha, max atom move = 1 1.48343e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24795 | 0.24795 | 0.24795 | 0.0 | 84.00 Neigh | 0.0086708 | 0.0086708 | 0.0086708 | 0.0 | 2.94 Comm | 0.0091746 | 0.0091746 | 0.0091746 | 0.0 | 3.11 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.12 Other | | 0.02895 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1063205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063205 -329.62401 -329.62401 -7.3633226 -1.0293808 -0.92810106 -20.132486 -329.62401 0 1063300 -329.62403 -329.62403 0.13327748 0.42846155 -0.27309113 0.24446202 -329.62403 0 1063400 -329.62403 -329.62403 0.21137229 0.70393451 0.085403531 -0.15522118 -329.62403 0 1063500 -329.62403 -329.62403 0.060568054 -0.0030355532 0.03975307 0.14498664 -329.62403 0 1063600 -329.62403 -329.62403 -0.0011763337 0.0064701825 -0.0068654365 -0.0031337471 -329.62403 0 1063700 -329.62403 -329.62403 -8.1218585e-05 4.8704647e-05 0.00031883413 -0.00061119453 -329.62403 0 1063800 -329.62403 -329.62403 -5.4609361e-07 -5.9194382e-06 -2.4097096e-06 6.690867e-06 -329.62403 0 1063818 -329.62403 -329.62403 -1.5620686e-06 1.1153694e-06 -5.0182012e-07 -5.2997551e-06 -329.62403 0 Loop time of 0.457666 on 1 procs for 613 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 = -329.624011312 -329.62402672 -329.62402672 Force two-norm initial, final = 0.0299296 6.80684e-09 Force max component initial, final = 0.0250128 6.58446e-09 Final line search alpha, max atom move = 1 6.58446e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39439 | 0.39439 | 0.39439 | 0.0 | 86.17 Neigh | 0.0038133 | 0.0038133 | 0.0038133 | 0.0 | 0.83 Comm | 0.013642 | 0.013642 | 0.013642 | 0.0 | 2.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04509 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1063818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063818 -329.63685 -329.63685 -64.398641 -10.065475 0.67971407 -183.81016 -329.63685 0 1063900 -329.63706 -329.63706 0.035789155 5.0342587 -0.16517543 -4.7617158 -329.63706 0 1064000 -329.63706 -329.63706 -0.16102869 -0.18753796 -0.086010907 -0.2095372 -329.63706 0 1064100 -329.63706 -329.63706 -0.069815123 -0.022459285 -0.1162672 -0.070718884 -329.63706 0 1064200 -329.63706 -329.63706 0.00031821056 0.0037548215 0.005564959 -0.0083651488 -329.63706 0 1064250 -329.63706 -329.63706 -0.048672064 -0.022566398 -0.066859763 -0.056590031 -329.63706 0 Loop time of 0.343256 on 1 procs for 432 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 = -329.63684714 -329.637061557 -329.637061557 Force two-norm initial, final = 0.236542 0.000112869 Force max component initial, final = 0.228366 8.30604e-05 Final line search alpha, max atom move = 1 8.30604e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28766 | 0.28766 | 0.28766 | 0.0 | 83.80 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 3.12 Comm | 0.010614 | 0.010614 | 0.010614 | 0.0 | 3.09 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.12 Other | | 0.03381 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1064250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064250 -329.66077 -329.66077 -107.90234 9.33424 0.31454308 -333.35579 -329.66077 0 1064300 -329.66144 -329.66144 -5.8220346 -8.4953574 -0.1717182 -8.7990281 -329.66144 0 1064400 -329.66147 -329.66147 0.21590835 0.23837899 0.16792199 0.24142407 -329.66147 0 1064500 -329.66147 -329.66147 0.157356 0.098441083 -0.040228996 0.41385592 -329.66147 0 1064600 -329.66147 -329.66147 0.067105041 -0.053101438 0.039480754 0.21493581 -329.66147 0 1064700 -329.66147 -329.66147 0.0013227074 0.0013356702 0.0020846965 0.00054775548 -329.66147 0 1064800 -329.66147 -329.66147 -1.984199e-05 -8.6684413e-05 -2.7750979e-05 5.4909424e-05 -329.66147 0 1064900 -329.66147 -329.66147 8.397521e-07 -3.1584281e-08 7.6095795e-06 -5.0587389e-06 -329.66147 0 1065000 -329.66147 -329.66147 1.607877e-08 1.7909396e-07 -8.9346755e-08 -4.1510895e-08 -329.66147 0 1065084 -329.66147 -329.66147 -1.5733658e-09 -2.0992181e-09 -4.5083347e-09 1.8874553e-09 -329.66147 0 Loop time of 0.674845 on 1 procs for 834 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 = -329.66077024 -329.661465582 -329.661465582 Force two-norm initial, final = 0.428134 1.18357e-11 Force max component initial, final = 0.414136 5.60019e-12 Final line search alpha, max atom move = 1 5.60019e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 83.36 Neigh | 0.025154 | 0.025154 | 0.025154 | 0.0 | 3.73 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 3.09 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.13 Other | | 0.06526 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065084 -329.69512 -329.69512 -145.93262 40.579238 -3.5442558 -474.83285 -329.69512 0 1065100 -329.69641 -329.69641 6.4824537 -4.9478962 -0.97976866 25.375026 -329.69641 0 1065200 -329.69655 -329.69655 -3.5443369 -5.1225286 -11.221059 5.7105772 -329.69655 0 1065300 -329.69655 -329.69655 0.46867012 1.3800687 0.93781638 -0.91187469 -329.69655 0 1065400 -329.69655 -329.69655 -0.048866164 1.0257744 -0.81051355 -0.36185936 -329.69655 0 1065500 -329.69655 -329.69655 -0.096840441 -0.22758615 0.033627899 -0.096563075 -329.69655 0 1065600 -329.69655 -329.69655 -0.018375718 -0.01228565 -0.019517861 -0.023323644 -329.69655 0 1065700 -329.69655 -329.69655 -0.0010373195 -0.0010891739 -0.0013745841 -0.00064820042 -329.69655 0 1065800 -329.69655 -329.69655 1.9131935e-06 0.00013931662 -0.00013264485 -9.3218521e-07 -329.69655 0 1065900 -329.69655 -329.69655 -5.7049578e-08 -2.4286696e-08 -4.5161193e-08 -1.0170084e-07 -329.69655 0 1065989 -329.69655 -329.69655 -1.9102114e-09 -2.4326196e-09 1.1640187e-09 -4.4620333e-09 -329.69655 0 Loop time of 0.687242 on 1 procs for 905 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 = -329.695116952 -329.696553329 -329.696553329 Force two-norm initial, final = 0.611571 8.48896e-12 Force max component initial, final = 0.589837 5.54308e-12 Final line search alpha, max atom move = 1 5.54308e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56528 | 0.56528 | 0.56528 | 0.0 | 82.25 Neigh | 0.036549 | 0.036549 | 0.036549 | 0.0 | 5.32 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 3.16 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Other | | 0.0627 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 96 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 : 1065989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065989 -329.73945 -329.73945 -190.87241 57.004969 -12.064813 -617.55738 -329.73945 0 1066000 -329.74153 -329.74153 -95.460872 -239.51012 66.026419 -112.89891 -329.74153 0 1066100 -329.74192 -329.74192 6.7455789 0.47882963 19.986149 -0.22824145 -329.74192 0 1066200 -329.74194 -329.74194 -0.48997969 -0.10725186 -0.61025018 -0.75243701 -329.74194 0 1066300 -329.74194 -329.74194 -1.1422122 -0.72908249 -0.63227636 -2.0652778 -329.74194 0 1066400 -329.74194 -329.74194 0.34912729 0.097594045 0.39563847 0.55414937 -329.74194 0 1066500 -329.74194 -329.74194 0.016876715 0.0088327882 0.035116971 0.006680387 -329.74194 0 1066600 -329.74194 -329.74194 8.6093561e-05 0.00014087099 0.00010617822 1.1231477e-05 -329.74194 0 1066658 -329.74194 -329.74194 2.3536657e-05 4.9322417e-05 -2.3474742e-05 4.4762295e-05 -329.74194 0 Loop time of 0.530322 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 = -329.739453429 -329.741935988 -329.741935988 Force two-norm initial, final = 0.795706 9.75714e-08 Force max component initial, final = 0.767025 6.12427e-08 Final line search alpha, max atom move = 1 6.12427e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 80.13 Neigh | 0.040029 | 0.040029 | 0.040029 | 0.0 | 7.55 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.14 Other | | 0.04735 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 113 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 : 1066658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066658 -329.79391 -329.79391 -245.95557 50.466644 -24.843439 -763.48991 -329.79391 0 1066700 -329.79766 -329.79766 6.0529511 15.520068 33.427718 -30.788932 -329.79766 0 1066800 -329.79778 -329.79778 -1.7766107 -3.4963466 -0.73407979 -1.0994058 -329.79778 0 1066900 -329.79779 -329.79779 -0.5283709 -0.93612277 -0.030182972 -0.61880697 -329.79779 0 1067000 -329.79779 -329.79779 -0.079083327 -0.23324701 0.12259961 -0.12660258 -329.79779 0 1067100 -329.79779 -329.79779 -0.0058168899 -0.055888802 0.059348412 -0.02091028 -329.79779 0 1067164 -329.79779 -329.79779 -0.0013007824 -0.0020214348 -0.0013295468 -0.00055136559 -329.79779 0 Loop time of 0.375292 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 = -329.793907502 -329.79778758 -329.79778758 Force two-norm initial, final = 0.981748 5.16753e-06 Force max component initial, final = 0.948106 2.50933e-06 Final line search alpha, max atom move = 1 2.50933e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30661 | 0.30661 | 0.30661 | 0.0 | 81.70 Neigh | 0.022965 | 0.022965 | 0.022965 | 0.0 | 6.12 Comm | 0.011813 | 0.011813 | 0.011813 | 0.0 | 3.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.12 Other | | 0.03338 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1067164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067164 -329.85908 -329.85908 -304.97478 28.930175 -38.836027 -905.0185 -329.85908 0 1067200 -329.86445 -329.86445 29.734829 13.581429 46.086249 29.536809 -329.86445 0 1067300 -329.86466 -329.86466 6.3518013 4.2475942 6.8223857 7.985424 -329.86466 0 1067400 -329.86466 -329.86466 0.84832857 0.81006288 0.6599147 1.0750081 -329.86466 0 1067500 -329.86466 -329.86466 -0.27458409 -0.61416472 -0.3459332 0.13634565 -329.86466 0 1067600 -329.86466 -329.86466 0.018463387 -0.070157005 0.10286786 0.022679301 -329.86466 0 1067700 -329.86466 -329.86466 0.065979736 0.073586757 0.082418448 0.041934004 -329.86466 0 1067800 -329.86466 -329.86466 0.001392757 0.0053248291 -0.0026737083 0.0015271503 -329.86466 0 1067900 -329.86466 -329.86466 0.0011598056 0.0012517611 0.0012426545 0.0009850012 -329.86466 0 1067975 -329.86466 -329.86466 -3.0623747e-08 -1.6691208e-08 -1.8950575e-08 -5.6229457e-08 -329.86466 0 Loop time of 0.700052 on 1 procs for 811 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 = -329.85907564 -329.864663096 -329.864663096 Force two-norm initial, final = 1.16205 1.33444e-10 Force max component initial, final = 1.12359 6.98178e-11 Final line search alpha, max atom move = 1 6.98178e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58376 | 0.58376 | 0.58376 | 0.0 | 83.39 Neigh | 0.034245 | 0.034245 | 0.034245 | 0.0 | 4.89 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 2.90 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.06078 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067975 -329.93536 -329.93536 -354.45587 8.0236179 -47.617167 -1023.7741 -329.93536 0 1068000 -329.94229 -329.94229 -62.890709 -35.569178 -86.909521 -66.193428 -329.94229 0 1068100 -329.94273 -329.94273 2.2235351 4.3569998 1.3694622 0.94414334 -329.94273 0 1068200 -329.94274 -329.94274 -0.78091314 -0.51735812 -0.4575274 -1.3678539 -329.94274 0 1068300 -329.94274 -329.94274 -0.0020617138 -0.012604308 -0.022089996 0.028509162 -329.94274 0 1068400 -329.94274 -329.94274 -0.0077301415 -0.0073476681 -0.007748583 -0.0080941734 -329.94274 0 1068500 -329.94274 -329.94274 1.5310939e-06 4.1121517e-06 -4.9184483e-07 9.7297497e-07 -329.94274 0 1068571 -329.94274 -329.94274 5.7998911e-07 7.5364984e-07 6.0272425e-07 3.8359324e-07 -329.94274 0 Loop time of 0.454467 on 1 procs for 596 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 = -329.935362969 -329.94273649 -329.94273649 Force two-norm initial, final = 1.31451 1.29281e-09 Force max component initial, final = 1.27065 9.3492e-10 Final line search alpha, max atom move = 1 9.3492e-10 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36925 | 0.36925 | 0.36925 | 0.0 | 81.25 Neigh | 0.029509 | 0.029509 | 0.029509 | 0.0 | 6.49 Comm | 0.014371 | 0.014371 | 0.014371 | 0.0 | 3.16 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.12 Other | | 0.04065 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 77 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 : 1068571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068571 -330.02173 -330.02173 -382.78659 -2.9528623 -46.008134 -1099.3988 -330.02173 0 1068600 -330.03017 -330.03017 -163.51655 -143.28752 -201.09607 -146.16607 -330.03017 0 1068700 -330.0306 -330.0306 1.8727886 1.0174323 7.4947099 -2.8937764 -330.0306 0 1068800 -330.03061 -330.03061 -0.063952844 -1.7542488 0.64889226 0.91349804 -330.03061 0 1068900 -330.03061 -330.03061 0.23688405 0.20886392 0.056512669 0.44527556 -330.03061 0 1069000 -330.03061 -330.03061 0.021605147 0.01941382 0.024590491 0.02081113 -330.03061 0 1069100 -330.03061 -330.03061 -0.0010793284 -0.0022964643 -0.0016224837 0.00068096291 -330.03061 0 1069200 -330.03061 -330.03061 -8.308278e-07 -2.7235413e-06 1.4158317e-05 -1.3927259e-05 -330.03061 0 1069217 -330.03061 -330.03061 -4.029017e-05 -3.8066888e-05 -5.1821548e-05 -3.0982073e-05 -330.03061 0 Loop time of 0.491025 on 1 procs for 646 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 = -330.021734422 -330.030609086 -330.030609086 Force two-norm initial, final = 1.41278 8.85916e-08 Force max component initial, final = 1.36405 6.42752e-08 Final line search alpha, max atom move = 1 6.42752e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39094 | 0.39094 | 0.39094 | 0.0 | 79.62 Neigh | 0.042188 | 0.042188 | 0.042188 | 0.0 | 8.59 Comm | 0.01557 | 0.01557 | 0.01557 | 0.0 | 3.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.11 Other | | 0.04164 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069217 -330.11491 -330.11491 -392.68826 -16.283776 -36.051471 -1125.7295 -330.11491 0 1069300 -330.12469 -330.12469 3.2741506 34.074112 3.4614859 -27.713147 -330.12469 0 1069400 -330.12477 -330.12477 -0.010047662 -0.17575567 0.073894333 0.071718354 -330.12477 0 1069500 -330.12477 -330.12477 0.0066203908 -0.13072336 0.10131308 0.049271458 -330.12477 0 1069600 -330.12477 -330.12477 0.00097640485 -0.0070611718 0.018757098 -0.008766712 -330.12477 0 1069700 -330.12477 -330.12477 -1.1325947e-06 -0.00011541009 0.00010825091 3.7614026e-06 -330.12477 0 1069800 -330.12477 -330.12477 -4.25323e-08 -2.7680768e-08 -5.1011872e-08 -4.8904259e-08 -330.12477 0 1069862 -330.12477 -330.12477 -8.2324395e-09 -1.9871246e-08 -1.0618947e-08 5.7928744e-09 -330.12477 0 Loop time of 0.485932 on 1 procs for 645 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 = -330.114914653 -330.124767604 -330.124767604 Force two-norm initial, final = 1.44865 4.43821e-11 Force max component initial, final = 1.39623 2.46319e-11 Final line search alpha, max atom move = 1 2.46319e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39103 | 0.39103 | 0.39103 | 0.0 | 80.47 Neigh | 0.036789 | 0.036789 | 0.036789 | 0.0 | 7.57 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.27 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.04152 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 111 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 : 1069862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069862 -330.20987 -330.20987 -391.25496 -47.32762 -21.491224 -1104.946 -330.20987 0 1069900 -330.21961 -330.21961 -27.969052 -11.94074 -97.203267 25.236852 -330.21961 0 1070000 -330.22003 -330.22003 1.9124064 7.3115776 0.30338176 -1.8777402 -330.22003 0 1070100 -330.22004 -330.22004 0.11477865 -0.55620668 0.6611649 0.23937774 -330.22004 0 1070200 -330.22004 -330.22004 0.44730276 0.22897949 0.049745064 1.0631837 -330.22004 0 1070300 -330.22004 -330.22004 -0.97460955 -1.1315188 -0.88562982 -0.90668001 -330.22004 0 1070400 -330.22004 -330.22004 -0.18213684 -0.26496761 -0.060410444 -0.22103248 -330.22004 0 1070500 -330.22004 -330.22004 -0.096310111 -0.12134116 -0.085615472 -0.081973705 -330.22004 0 1070600 -330.22004 -330.22004 0.014726326 0.064078001 0.0083357153 -0.028234737 -330.22004 0 1070700 -330.22004 -330.22004 5.9553549e-05 0.00034712896 0.00040730754 -0.00057577585 -330.22004 0 1070800 -330.22004 -330.22004 5.267596e-05 4.9323551e-05 6.2581979e-05 4.612235e-05 -330.22004 0 1070854 -330.22004 -330.22004 1.4983131e-07 4.8600388e-07 -3.0668707e-07 2.7017711e-07 -330.22004 0 Loop time of 0.763302 on 1 procs for 992 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 = -330.20987079 -330.220040606 -330.220040606 Force two-norm initial, final = 1.42509 1.1914e-09 Force max component initial, final = 1.36998 6.02237e-10 Final line search alpha, max atom move = 1 6.02237e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62736 | 0.62736 | 0.62736 | 0.0 | 82.19 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 5.44 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 3.06 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.06996 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070854 -330.30036 -330.30036 -372.1818 -90.158606 1.1720873 -1027.5589 -330.30036 0 1070900 -330.30957 -330.30957 -0.52224297 15.450656 -16.642865 -0.37452023 -330.30957 0 1071000 -330.30989 -330.30989 -1.7068724 -5.4592978 -0.034376342 0.37305688 -330.30989 0 1071100 -330.30989 -330.30989 -3.9118604 -5.8210587 -3.9024593 -2.0120633 -330.30989 0 1071200 -330.30989 -330.30989 0.49236673 0.30973746 1.0373787 0.12998406 -330.30989 0 1071300 -330.30989 -330.30989 0.034892646 0.060123097 -0.1531802 0.19773504 -330.30989 0 1071362 -330.30989 -330.30989 0.0044881979 0.0037425714 0.0092185952 0.00050342695 -330.30989 0 Loop time of 0.392143 on 1 procs for 508 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 = -330.300359101 -330.309888304 -330.309888304 Force two-norm initial, final = 1.33077 1.49287e-05 Force max component initial, final = 1.27361 1.14218e-05 Final line search alpha, max atom move = 1 1.14218e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32063 | 0.32063 | 0.32063 | 0.0 | 81.76 Neigh | 0.02316 | 0.02316 | 0.02316 | 0.0 | 5.91 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 3.18 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03531 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1071362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071362 -330.37879 -330.37879 -320.21213 -128.18227 36.537587 -868.99172 -330.37879 0 1071400 -330.38595 -330.38595 -56.95657 -59.16937 -139.89856 28.198216 -330.38595 0 1071500 -330.38633 -330.38633 -32.992902 -52.844838 -26.484235 -19.649633 -330.38633 0 1071600 -330.38635 -330.38635 -0.20114642 0.33444284 -0.60330982 -0.33457229 -330.38635 0 1071700 -330.38635 -330.38635 -0.82385245 -0.89785899 -1.3657432 -0.20795516 -330.38635 0 1071800 -330.38636 -330.38636 0.26898357 0.18874236 0.42403013 0.19417823 -330.38636 0 1071900 -330.38636 -330.38636 0.073378563 0.28525467 -0.0050585068 -0.060060472 -330.38636 0 1072000 -330.38636 -330.38636 -0.060443033 -0.082583279 0.0026781649 -0.10142399 -330.38636 0 1072100 -330.38636 -330.38636 0.00046501954 -0.0050285799 0.0098873946 -0.0034637561 -330.38636 0 1072184 -330.38636 -330.38636 -0.00041564494 -0.00011291299 -0.00087459549 -0.00025942634 -330.38636 0 Loop time of 0.669761 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378793835 -330.386355278 -330.386355278 Force two-norm initial, final = 1.13519 1.1691e-06 Force max component initial, final = 1.07673 1.08325e-06 Final line search alpha, max atom move = 1 1.08325e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53434 | 0.53434 | 0.53434 | 0.0 | 79.78 Neigh | 0.053117 | 0.053117 | 0.053117 | 0.0 | 7.93 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 3.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.11 Other | | 0.05984 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072184 -330.437 -330.437 -221.9944 -146.31213 80.758916 -600.42999 -330.437 0 1072200 -330.44063 -330.44063 50.306245 66.2414 62.211447 22.465889 -330.44063 0 1072300 -330.44121 -330.44121 -8.0667799 -10.622796 0.68613187 -14.263676 -330.44121 0 1072400 -330.44122 -330.44122 -4.3665999 -2.5295157 -5.8318135 -4.7384706 -330.44122 0 1072500 -330.44122 -330.44122 -0.55903062 -1.0391256 -0.50635412 -0.13161213 -330.44122 0 1072600 -330.44122 -330.44122 -0.11409862 -0.12595597 -0.092619974 -0.12371991 -330.44122 0 1072700 -330.44122 -330.44122 -0.0049952251 0.024075236 -0.02419725 -0.014863662 -330.44122 0 1072800 -330.44122 -330.44122 -0.0017678119 -0.0019985296 0.011872866 -0.015177772 -330.44122 0 1072846 -330.44122 -330.44122 -0.0043286548 -0.0055862164 -0.0031130603 -0.0042866878 -330.44122 0 Loop time of 0.517533 on 1 procs for 662 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 = -330.436998428 -330.441221662 -330.441221662 Force two-norm initial, final = 0.804759 1.01822e-05 Force max component initial, final = 0.743765 6.91815e-06 Final line search alpha, max atom move = 1 6.91815e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42195 | 0.42195 | 0.42195 | 0.0 | 81.53 Neigh | 0.031275 | 0.031275 | 0.031275 | 0.0 | 6.04 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 3.19 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.13 Other | | 0.04698 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1072846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072846 -330.46898 -330.46898 -87.837332 -139.00465 125.63341 -250.14075 -330.46898 0 1072900 -330.4699 -330.4699 -1.5989137 -2.7857024 -2.6980355 0.68699669 -330.4699 0 1073000 -330.46993 -330.46993 -0.081943755 1.660102 -0.82753431 -1.0783989 -330.46993 0 1073100 -330.46993 -330.46993 -0.41088593 -0.47321655 -0.8535629 0.094121667 -330.46993 0 1073200 -330.46993 -330.46993 -0.0010712838 -0.0015453575 0.00015866009 -0.0018271541 -330.46993 0 1073300 -330.46993 -330.46993 1.4361094e-06 5.5416946e-07 1.2344628e-06 2.5196959e-06 -330.46993 0 1073352 -330.46993 -330.46993 3.9201004e-09 1.0979467e-08 6.333178e-11 7.1750243e-10 -330.46993 0 Loop time of 0.407106 on 1 procs for 506 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 = -330.468983583 -330.469927548 -330.469927548 Force two-norm initial, final = 0.400486 1.8513e-10 Force max component initial, final = 0.309789 4.20296e-11 Final line search alpha, max atom move = 1 4.20296e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33063 | 0.33063 | 0.33063 | 0.0 | 81.21 Neigh | 0.025744 | 0.025744 | 0.025744 | 0.0 | 6.32 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 3.15 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.12 Other | | 0.03733 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073352 -330.47345 -330.47345 42.833253 -139.84337 178.53171 89.811424 -330.47345 0 1073400 -330.47364 -330.47364 1.3880931 -0.93559237 0.19704517 4.9028264 -330.47364 0 1073500 -330.47365 -330.47365 -0.13204877 -0.1161743 -0.0035369232 -0.27643508 -330.47365 0 1073600 -330.47365 -330.47365 0.005842686 0.036367892 0.021388405 -0.040228239 -330.47365 0 1073700 -330.47365 -330.47365 0.0024546986 -0.013062852 0.019995977 0.00043097101 -330.47365 0 1073800 -330.47365 -330.47365 -9.1298289e-05 -5.85955e-05 -0.00012642528 -8.8874087e-05 -330.47365 0 1073900 -330.47365 -330.47365 -7.7817981e-07 -5.3553158e-07 -6.6297833e-07 -1.1360295e-06 -330.47365 0 1073944 -330.47365 -330.47365 2.5250092e-08 2.4283026e-08 3.5926388e-08 1.5540862e-08 -330.47365 0 Loop time of 0.43114 on 1 procs for 592 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 = -330.473445321 -330.473647183 -330.473647183 Force two-norm initial, final = 0.305916 6.72784e-11 Force max component initial, final = 0.221085 4.44814e-11 Final line search alpha, max atom move = 1 4.44814e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36871 | 0.36871 | 0.36871 | 0.0 | 85.52 Neigh | 0.0083861 | 0.0083861 | 0.0083861 | 0.0 | 1.95 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 2.98 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04057 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1073944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073944 -330.45397 -330.45397 151.64689 -154.81012 226.64021 383.11057 -330.45397 0 1074000 -330.45526 -330.45526 -19.179139 -42.957409 1.0943597 -15.674366 -330.45526 0 1074100 -330.4553 -330.4553 0.81586851 0.25985022 1.986637 0.2011183 -330.4553 0 1074200 -330.4553 -330.4553 0.01258272 0.016524954 0.030185959 -0.0089627514 -330.4553 0 1074300 -330.4553 -330.4553 -0.00012277371 0.0037555106 0.002994866 -0.0071186978 -330.4553 0 1074400 -330.4553 -330.4553 -5.4722787e-07 -6.4283687e-07 -5.1441812e-07 -4.8442863e-07 -330.4553 0 1074431 -330.4553 -330.4553 1.5648854e-08 -1.5203142e-09 2.2149343e-08 2.6317533e-08 -330.4553 0 Loop time of 0.398164 on 1 procs for 487 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 = -330.453966659 -330.455297354 -330.455297354 Force two-norm initial, final = 0.600985 9.6794e-11 Force max component initial, final = 0.474441 3.25881e-11 Final line search alpha, max atom move = 1 3.25881e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32348 | 0.32348 | 0.32348 | 0.0 | 81.24 Neigh | 0.024389 | 0.024389 | 0.024389 | 0.0 | 6.13 Comm | 0.012759 | 0.012759 | 0.012759 | 0.0 | 3.20 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.12 Other | | 0.03698 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1074431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074431 -330.41848 -330.41848 200.28161 -172.16557 237.9771 535.0333 -330.41848 0 1074500 -330.42083 -330.42083 4.9801054 10.543915 3.3860105 1.0103907 -330.42083 0 1074600 -330.42085 -330.42085 0.13865068 0.34137991 -0.043872093 0.11844422 -330.42085 0 1074700 -330.42085 -330.42085 0.20425382 0.37433773 0.48863901 -0.25021528 -330.42085 0 1074800 -330.42085 -330.42085 -0.13267693 -0.15125195 -0.10611727 -0.14066157 -330.42085 0 1074900 -330.42085 -330.42085 8.7981088e-05 -0.00093188466 -0.0026712508 0.0038670787 -330.42085 0 1075000 -330.42085 -330.42085 -1.6294916e-06 -8.6071221e-06 2.8532267e-05 -2.481362e-05 -330.42085 0 1075100 -330.42085 -330.42085 6.2743281e-07 1.3026434e-07 1.5023294e-06 2.4970473e-07 -330.42085 0 1075106 -330.42085 -330.42085 2.3085632e-06 1.2359723e-06 3.1108376e-06 2.5788797e-06 -330.42085 0 Loop time of 0.519397 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418479234 -330.420848786 -330.420848786 Force two-norm initial, final = 0.781713 5.25313e-09 Force max component initial, final = 0.662651 3.85266e-09 Final line search alpha, max atom move = 1 3.85266e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4312 | 0.4312 | 0.4312 | 0.0 | 83.02 Neigh | 0.02321 | 0.02321 | 0.02321 | 0.0 | 4.47 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 3.07 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04827 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1075106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075106 -330.37449 -330.37449 212.38148 -177.05834 226.04632 588.15646 -330.37449 0 1075200 -330.3772 -330.3772 -2.1875678 -1.9546118 -1.8108513 -2.7972403 -330.3772 0 1075300 -330.37723 -330.37723 -0.25478005 -0.26096337 -0.30398857 -0.1993882 -330.37723 0 1075400 -330.37723 -330.37723 0.099923345 0.57979049 -0.00071328548 -0.27930717 -330.37723 0 1075500 -330.37723 -330.37723 0.038847974 0.039156515 0.037814838 0.039572568 -330.37723 0 1075600 -330.37723 -330.37723 -1.1334495e-05 -4.3893835e-05 -2.6684645e-05 3.6574995e-05 -330.37723 0 1075699 -330.37723 -330.37723 -1.2561705e-06 -7.9587429e-08 1.3795085e-07 -3.826875e-06 -330.37723 0 Loop time of 0.47112 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374490567 -330.377226131 -330.377226131 Force two-norm initial, final = 0.839491 5.36037e-09 Force max component initial, final = 0.728542 4.73956e-09 Final line search alpha, max atom move = 1 4.73956e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 82.10 Neigh | 0.025212 | 0.025212 | 0.025212 | 0.0 | 5.35 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 3.17 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.04349 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075699 -330.32799 -330.32799 204.7814 -162.63216 201.31218 575.66418 -330.32799 0 1075700 -330.32817 -330.32817 -236.44744 -388.65173 -209.38305 -111.30753 -330.32817 0 1075800 -330.33053 -330.33053 -0.32866098 0.30451718 -0.067787176 -1.2227129 -330.33053 0 1075900 -330.33054 -330.33054 0.18770203 0.1202533 0.24465651 0.19819627 -330.33054 0 1076000 -330.33054 -330.33054 -0.00117673 -0.0043840108 0.0020064702 -0.0011526495 -330.33054 0 1076100 -330.33054 -330.33054 0.0008067858 0.00066716307 0.00068115435 0.00107204 -330.33054 0 1076172 -330.33054 -330.33054 1.1634645e-08 -4.9462125e-09 3.8682156e-08 1.16799e-09 -330.33054 0 Loop time of 0.336754 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327994316 -330.33053812 -330.33053812 Force two-norm initial, final = 0.810151 1.96871e-10 Force max component initial, final = 0.713167 4.79229e-11 Final line search alpha, max atom move = 1 4.79229e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27419 | 0.27419 | 0.27419 | 0.0 | 81.42 Neigh | 0.022185 | 0.022185 | 0.022185 | 0.0 | 6.59 Comm | 0.010638 | 0.010638 | 0.010638 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.11 Other | | 0.02928 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1076172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076172 -330.28374 -330.28374 187.75813 -125.17884 170.21128 518.24196 -330.28374 0 1076200 -330.28567 -330.28567 -72.373891 -54.216857 -142.56333 -20.341489 -330.28567 0 1076300 -330.28577 -330.28577 2.2495844 1.7498044 6.2678893 -1.2689406 -330.28577 0 1076400 -330.28577 -330.28577 -0.030464258 -0.28576229 0.35413701 -0.1597675 -330.28577 0 1076500 -330.28577 -330.28577 -0.023423482 -0.031905296 0.028618619 -0.066983769 -330.28577 0 1076600 -330.28577 -330.28577 -0.050746348 -0.0040004031 -0.052875637 -0.095363004 -330.28577 0 1076700 -330.28577 -330.28577 -0.00074950083 0.00021686525 -0.0077945647 0.005329197 -330.28577 0 1076800 -330.28577 -330.28577 -2.5386341e-06 -1.218237e-05 2.911954e-07 4.2752728e-06 -330.28577 0 1076900 -330.28577 -330.28577 1.1151994e-07 1.6105492e-08 2.1551576e-07 1.0293857e-07 -330.28577 0 1077000 -330.28577 -330.28577 -5.8754172e-09 -5.3849184e-09 -9.3240841e-09 -2.9172492e-09 -330.28577 0 1077012 -330.28577 -330.28577 3.5461136e-09 5.4494883e-09 6.1306507e-09 -9.4179803e-10 -330.28577 0 Loop time of 0.651693 on 1 procs for 840 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.283741246 -330.285768245 -330.285768245 Force two-norm initial, final = 0.719017 1.33645e-11 Force max component initial, final = 0.642116 7.59645e-12 Final line search alpha, max atom move = 1 7.59645e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54428 | 0.54428 | 0.54428 | 0.0 | 83.52 Neigh | 0.024852 | 0.024852 | 0.024852 | 0.0 | 3.81 Comm | 0.020217 | 0.020217 | 0.020217 | 0.0 | 3.10 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.12 Other | | 0.06134 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077012 -330.2455 -330.2455 165.32496 -69.538981 135.54803 429.96584 -330.2455 0 1077100 -330.24688 -330.24688 -0.85717865 -0.50473364 -0.43626152 -1.6305408 -330.24688 0 1077200 -330.24689 -330.24689 -0.039091646 -0.56117466 0.2049546 0.23894513 -330.24689 0 1077300 -330.24689 -330.24689 0.050761544 0.074706976 -0.013512597 0.091090252 -330.24689 0 1077303 -330.24689 -330.24689 0.022660723 0.017278755 0.023189586 0.027513827 -330.24689 0 Loop time of 0.23647 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.245497974 -330.24688835 -330.24688835 Force two-norm initial, final = 0.586866 5.16787e-05 Force max component initial, final = 0.532808 3.40923e-05 Final line search alpha, max atom move = 1 3.40923e-05 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18507 | 0.18507 | 0.18507 | 0.0 | 78.26 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 9.32 Comm | 0.0079107 | 0.0079107 | 0.0079107 | 0.0 | 3.35 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.03 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.12 Other | | 0.02111 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1077303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077303 -330.21605 -330.21605 133.15412 -16.23587 97.14425 318.55399 -330.21605 0 1077400 -330.21683 -330.21683 -14.132071 -15.971111 -9.8232598 -16.601842 -330.21683 0 1077500 -330.21683 -330.21683 0.25656329 0.83492714 -1.0184749 0.95323766 -330.21683 0 1077600 -330.21683 -330.21683 0.096940071 0.12946288 0.078025885 0.083331451 -330.21683 0 1077631 -330.21683 -330.21683 -0.0020683464 0.0044869326 -0.0035425471 -0.0071494248 -330.21683 0 Loop time of 0.252721 on 1 procs for 328 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.216051844 -330.216826493 -330.216826493 Force two-norm initial, final = 0.429676 2.12091e-05 Force max component initial, final = 0.394795 8.86025e-06 Final line search alpha, max atom move = 1 8.86025e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2042 | 0.2042 | 0.2042 | 0.0 | 80.80 Neigh | 0.016611 | 0.016611 | 0.016611 | 0.0 | 6.57 Comm | 0.0081513 | 0.0081513 | 0.0081513 | 0.0 | 3.23 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.12 Other | | 0.02339 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1077631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077631 -330.1971 -330.1971 85.124942 11.425127 55.232289 188.71741 -330.1971 0 1077700 -330.19739 -330.19739 3.8312872 14.375165 -1.3185563 -1.5627471 -330.19739 0 1077800 -330.19739 -330.19739 -0.1789688 -1.3700963 0.6468887 0.18630124 -330.19739 0 1077900 -330.19739 -330.19739 0.054650178 -0.2525468 0.57105097 -0.15455364 -330.19739 0 1078000 -330.19739 -330.19739 0.016114126 -0.017982067 -0.0091117321 0.075436177 -330.19739 0 1078100 -330.19739 -330.19739 -0.0016437736 -0.0020957116 -0.0013342876 -0.0015013216 -330.19739 0 1078200 -330.19739 -330.19739 -0.00093045201 -0.00058773406 -0.0013164468 -0.00088717513 -330.19739 0 1078300 -330.19739 -330.19739 -2.6406595e-06 1.4904575e-05 -1.0948571e-05 -1.1877982e-05 -330.19739 0 1078400 -330.19739 -330.19739 -1.9016304e-07 1.2724952e-06 9.2663252e-07 -2.7696168e-06 -330.19739 0 1078500 -330.19739 -330.19739 1.0668748e-11 -1.7793471e-09 1.5632342e-09 2.4811907e-10 -330.19739 0 1078505 -330.19739 -330.19739 1.9399819e-09 2.8654895e-10 6.0060033e-09 -4.7260642e-10 -330.19739 0 Loop time of 0.644703 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197101228 -330.197389427 -330.197389427 Force two-norm initial, final = 0.254455 8.7046e-12 Force max component initial, final = 0.233908 7.44475e-12 Final line search alpha, max atom move = 1 7.44475e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54726 | 0.54726 | 0.54726 | 0.0 | 84.89 Neigh | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.27 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 3.05 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.0622 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1078505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078505 -330.18939 -330.18939 20.684454 3.7560093 11.650092 46.64726 -330.18939 0 1078600 -330.18942 -330.18942 0.96990308 1.0642881 0.7307243 1.1146969 -330.18942 0 1078700 -330.18942 -330.18942 -0.034723373 0.27994079 0.083129677 -0.46724058 -330.18942 0 1078800 -330.18942 -330.18942 -0.0013065588 -0.0014561967 -0.0014253311 -0.0010381487 -330.18942 0 1078900 -330.18942 -330.18942 0.00039895348 -0.0011447432 0.0017498413 0.00059176233 -330.18942 0 1079000 -330.18942 -330.18942 6.5506706e-07 1.1193069e-07 1.3749193e-06 4.7835119e-07 -330.18942 0 1079066 -330.18942 -330.18942 2.1548424e-08 -1.7520131e-09 4.8160115e-08 1.823717e-08 -330.18942 0 Loop time of 0.416711 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.189385508 -330.189417598 -330.189417598 Force two-norm initial, final = 0.0645032 1.62217e-10 Force max component initial, final = 0.0578213 5.96978e-11 Final line search alpha, max atom move = 1 5.96978e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35744 | 0.35744 | 0.35744 | 0.0 | 85.78 Neigh | 0.0062127 | 0.0062127 | 0.0062127 | 0.0 | 1.49 Comm | 0.012491 | 0.012491 | 0.012491 | 0.0 | 3.00 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.03994 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 18 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 : 1079066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079066 -330.19306 -330.19306 -49.528236 -19.634394 -31.685147 -97.265166 -330.19306 0 1079100 -330.19313 -330.19313 -0.46141034 -3.5020661 3.0280119 -0.91017678 -330.19313 0 1079200 -330.19314 -330.19314 -0.42299473 -0.37235879 0.040016491 -0.9366419 -330.19314 0 1079300 -330.19314 -330.19314 -0.35399214 -0.83096565 -0.39295397 0.16194318 -330.19314 0 1079400 -330.19314 -330.19314 -0.066829003 -0.16183384 -0.070389606 0.031736432 -330.19314 0 1079500 -330.19314 -330.19314 0.0061633159 0.0064768708 0.012089419 -7.6342455e-05 -330.19314 0 1079600 -330.19314 -330.19314 1.6978757e-06 0.00025757931 -7.9980592e-05 -0.0001725051 -330.19314 0 1079700 -330.19314 -330.19314 -4.9123955e-07 6.0864308e-06 -1.5767417e-06 -5.9834077e-06 -330.19314 0 1079800 -330.19314 -330.19314 -1.2825998e-09 6.103919e-09 -1.7053281e-09 -8.2463904e-09 -330.19314 0 1079900 -330.19314 -330.19314 -4.9038523e-08 -5.1127972e-08 -7.058494e-08 -2.5402658e-08 -330.19314 0 1079913 -330.19314 -330.19314 2.593706e-09 2.3071671e-10 -6.7212269e-09 1.4271628e-08 -330.19314 0 Loop time of 0.598308 on 1 procs for 847 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 = -330.19306016 -330.193136515 -330.193136515 Force two-norm initial, final = 0.133849 2.29503e-11 Force max component initial, final = 0.120566 1.76905e-11 Final line search alpha, max atom move = 1 1.76905e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51593 | 0.51593 | 0.51593 | 0.0 | 86.23 Neigh | 0.0076499 | 0.0076499 | 0.0076499 | 0.0 | 1.28 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 2.94 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.13 Other | | 0.05622 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1079913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079913 -330.20794 -330.20794 -108.51314 -21.90219 -72.877182 -230.76003 -330.20794 0 1080000 -330.20834 -330.20834 -5.2456563 -4.3435063 -4.9208792 -6.4725832 -330.20834 0 1080100 -330.20835 -330.20835 1.2116701 2.1245189 0.76948526 0.74100598 -330.20835 0 1080200 -330.20835 -330.20835 1.0376636 0.2758713 0.67359526 2.1635244 -330.20835 0 1080300 -330.20835 -330.20835 -0.0074976318 -0.0051045632 -0.023068779 0.0056804473 -330.20835 0 1080400 -330.20835 -330.20835 -0.0032606628 0.00043111123 -0.0089390378 -0.0012740618 -330.20835 0 1080484 -330.20835 -330.20835 -0.0014559002 -0.007103811 -0.004980862 0.0077169723 -330.20835 0 Loop time of 0.430928 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 = -330.207942424 -330.208347099 -330.208347099 Force two-norm initial, final = 0.311961 1.74225e-05 Force max component initial, final = 0.28603 9.56533e-06 Final line search alpha, max atom move = 1 9.56533e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35374 | 0.35374 | 0.35374 | 0.0 | 82.09 Neigh | 0.024103 | 0.024103 | 0.024103 | 0.0 | 5.59 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.11 Other | | 0.03893 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1080484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080484 -330.23329 -330.23329 -149.98939 8.6265576 -110.54943 -348.04531 -330.23329 0 1080500 -330.2341 -330.2341 -15.850264 -22.004414 5.8693495 -31.415726 -330.2341 0 1080600 -330.23422 -330.23422 13.027125 4.5658292 14.508196 20.007349 -330.23422 0 1080700 -330.23423 -330.23423 0.36590312 0.88844406 -0.090130277 0.29939557 -330.23423 0 1080800 -330.23423 -330.23423 0.0045760436 -0.00039594155 0.008427424 0.0056966484 -330.23423 0 1080900 -330.23423 -330.23423 -9.6301988e-05 2.6800298e-05 -0.00012113983 -0.00019456643 -330.23423 0 1081000 -330.23423 -330.23423 3.153375e-07 -5.9845068e-07 6.9430626e-07 8.5015694e-07 -330.23423 0 1081099 -330.23423 -330.23423 -1.5032995e-09 1.3694338e-09 -9.0556018e-10 -4.9737722e-09 -330.23423 0 Loop time of 0.488232 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 = -330.233291822 -330.234226815 -330.234226815 Force two-norm initial, final = 0.469009 7.43147e-12 Force max component initial, final = 0.431367 6.16472e-12 Final line search alpha, max atom move = 1 6.16472e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40125 | 0.40125 | 0.40125 | 0.0 | 82.18 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 5.08 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 3.14 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.13 Other | | 0.04608 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1081099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081099 -330.26749 -330.26749 -177.70672 58.781706 -143.81532 -448.08653 -330.26749 0 1081100 -330.26757 -330.26757 132.17146 254.19798 136.30094 6.0154527 -330.26757 0 1081200 -330.26906 -330.26906 -0.28988697 -4.1365704 10.714002 -7.4470927 -330.26906 0 1081300 -330.26907 -330.26907 -0.076676252 0.12887557 -0.47890684 0.12000252 -330.26907 0 1081400 -330.26907 -330.26907 0.050295358 0.047178537 0.057347076 0.046360461 -330.26907 0 1081487 -330.26907 -330.26907 -5.6411689e-06 -2.0695192e-07 -1.3780327e-05 -2.9362278e-06 -330.26907 0 Loop time of 0.289092 on 1 procs for 388 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 = -330.26748598 -330.269065973 -330.269065973 Force two-norm initial, final = 0.608283 7.51244e-07 Force max component initial, final = 0.55529 1.56382e-07 Final line search alpha, max atom move = 1 1.56382e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23219 | 0.23219 | 0.23219 | 0.0 | 80.32 Neigh | 0.021194 | 0.021194 | 0.021194 | 0.0 | 7.33 Comm | 0.0095165 | 0.0095165 | 0.0095165 | 0.0 | 3.29 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.11 Other | | 0.02581 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1081487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081487 -330.30796 -330.30796 -198.57109 106.16647 -173.45687 -528.42287 -330.30796 0 1081500 -330.30988 -330.30988 110.8926 165.08509 92.220135 75.372578 -330.30988 0 1081600 -330.3102 -330.3102 9.3992811 8.9913439 5.6768166 13.529683 -330.3102 0 1081700 -330.31021 -330.31021 0.21590639 -0.041963531 0.59700327 0.09267943 -330.31021 0 1081800 -330.31021 -330.31021 -0.086222317 -0.22181878 -0.093540348 0.056692172 -330.31021 0 1081900 -330.31021 -330.31021 -0.0049593586 -0.0061343515 -0.0022757295 -0.0064679947 -330.31021 0 1082000 -330.31021 -330.31021 -6.4449166e-05 0.00042221394 -0.00033436345 -0.00028119799 -330.31021 0 1082100 -330.31021 -330.31021 -8.8035419e-05 -7.8185246e-05 -9.3242397e-05 -9.2678614e-05 -330.31021 0 1082200 -330.31021 -330.31021 -6.1375143e-08 -1.3060085e-05 -1.4635524e-05 2.7511484e-05 -330.31021 0 1082300 -330.31021 -330.31021 -1.7635449e-08 -1.7898681e-08 -1.6987151e-08 -1.8020514e-08 -330.31021 0 1082328 -330.31021 -330.31021 2.7305655e-08 4.2599806e-08 4.770041e-08 -8.3832516e-09 -330.31021 0 Loop time of 0.631668 on 1 procs for 841 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307962145 -330.310207621 -330.310207621 Force two-norm initial, final = 0.725117 8.07808e-11 Force max component initial, final = 0.654752 5.90986e-11 Final line search alpha, max atom move = 1 5.90986e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52702 | 0.52702 | 0.52702 | 0.0 | 83.43 Neigh | 0.023878 | 0.023878 | 0.023878 | 0.0 | 3.78 Comm | 0.019674 | 0.019674 | 0.019674 | 0.0 | 3.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.0602 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1082328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082328 -330.35128 -330.35128 -213.69325 136.76405 -200.02714 -577.81666 -330.35128 0 1082400 -330.35402 -330.35402 10.535108 14.617566 -3.4593535 20.44711 -330.35402 0 1082500 -330.35405 -330.35405 1.5171634 -1.0035332 4.9694594 0.58556409 -330.35405 0 1082600 -330.35405 -330.35405 1.2749259 2.1326044 -0.65557261 2.347746 -330.35405 0 1082700 -330.35405 -330.35405 0.020939961 -0.013843088 0.048014086 0.028648884 -330.35405 0 1082800 -330.35405 -330.35405 0.0051791046 0.019607425 0.0083293299 -0.012399441 -330.35405 0 1082900 -330.35405 -330.35405 0.0051817941 0.0058579279 0.0081303757 0.0015570787 -330.35405 0 1083000 -330.35405 -330.35405 0.0014413927 0.0011574261 0.00012864997 0.003038102 -330.35405 0 1083100 -330.35405 -330.35405 -2.0424707e-06 4.4664938e-06 9.1096989e-06 -1.9703605e-05 -330.35405 0 1083200 -330.35405 -330.35405 -5.1521307e-08 5.177839e-07 -6.3554482e-07 -3.6802996e-08 -330.35405 0 1083300 -330.35405 -330.35405 -3.0026522e-09 -4.8089396e-09 -2.589986e-09 -1.6090309e-09 -330.35405 0 1083332 -330.35405 -330.35405 1.1913375e-09 3.5844824e-09 -1.1928467e-09 1.1823766e-09 -330.35405 0 Loop time of 0.710391 on 1 procs for 1004 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351282611 -330.354049837 -330.354049837 Force two-norm initial, final = 0.801409 6.11722e-12 Force max component initial, final = 0.715839 4.43876e-12 Final line search alpha, max atom move = 1 4.43876e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59758 | 0.59758 | 0.59758 | 0.0 | 84.12 Neigh | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.32 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 3.10 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.13 Other | | 0.0661 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1083332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083332 -330.39285 -330.39285 -214.30936 152.37183 -220.87183 -574.42807 -330.39285 0 1083400 -330.39561 -330.39561 -8.0824981 -5.7563806 -0.53714595 -17.953968 -330.39561 0 1083500 -330.39572 -330.39572 0.19777283 0.18171669 0.17920773 0.23239408 -330.39572 0 1083600 -330.39573 -330.39573 -0.032690324 0.19148791 -0.4188276 0.12926871 -330.39573 0 1083700 -330.39573 -330.39573 -0.069752096 -0.048321173 -0.054154932 -0.10678018 -330.39573 0 1083800 -330.39573 -330.39573 1.4260896e-05 1.3444724e-06 4.0454705e-05 9.8350916e-07 -330.39573 0 1083900 -330.39573 -330.39573 9.3434719e-06 8.7985199e-06 9.6793916e-06 9.5525042e-06 -330.39573 0 1084000 -330.39573 -330.39573 -2.2155547e-07 -3.1786915e-07 -1.7260123e-07 -1.7419603e-07 -330.39573 0 1084049 -330.39573 -330.39573 7.034027e-10 -2.3879877e-09 -3.3682669e-09 7.8664627e-09 -330.39573 0 Loop time of 0.524154 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 = -330.392849662 -330.395725129 -330.395725129 Force two-norm initial, final = 0.810149 1.58453e-11 Force max component initial, final = 0.711517 9.74555e-12 Final line search alpha, max atom move = 1 9.74555e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 80.91 Neigh | 0.035357 | 0.035357 | 0.035357 | 0.0 | 6.75 Comm | 0.017003 | 0.017003 | 0.017003 | 0.0 | 3.24 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.12 Other | | 0.04691 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084049 -330.42634 -330.42634 -187.53244 159.54984 -230.12168 -492.02549 -330.42634 0 1084100 -330.42854 -330.42854 -4.9790682 2.3231504 -3.9028095 -13.357545 -330.42854 0 1084200 -330.42865 -330.42865 -2.9652713 -3.8343229 -0.68510714 -4.376384 -330.42865 0 1084300 -330.42865 -330.42865 0.18734103 0.14028734 -0.13117753 0.5529133 -330.42865 0 1084400 -330.42865 -330.42865 0.081047786 0.076634695 0.013838073 0.15267059 -330.42865 0 1084500 -330.42865 -330.42865 -5.0018724e-05 -0.00012809658 0.00052459632 -0.00054655591 -330.42865 0 1084536 -330.42865 -330.42865 -2.0104209e-05 3.0952386e-06 -5.3895855e-05 -9.512011e-06 -330.42865 0 Loop time of 0.377765 on 1 procs for 487 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 = -330.426336658 -330.428646438 -330.428646438 Force two-norm initial, final = 0.722424 1.22457e-07 Force max component initial, final = 0.60934 6.67479e-08 Final line search alpha, max atom move = 1 6.67479e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30777 | 0.30777 | 0.30777 | 0.0 | 81.47 Neigh | 0.02171 | 0.02171 | 0.02171 | 0.0 | 5.75 Comm | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.26 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.12 Other | | 0.03543 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1084536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084536 -330.44382 -330.44382 -119.73766 162.94573 -219.14017 -303.01853 -330.44382 0 1084600 -330.44487 -330.44487 9.1095072 14.833889 8.2234703 4.2711617 -330.44487 0 1084700 -330.44491 -330.44491 -6.1472879 3.5409163 -9.0371956 -12.945584 -330.44491 0 1084800 -330.44492 -330.44492 0.23611503 0.71967228 0.07077171 -0.082098895 -330.44492 0 1084900 -330.44492 -330.44492 -0.016210081 0.096169621 -0.0098018258 -0.13499804 -330.44492 0 1085000 -330.44492 -330.44492 -0.0068629139 -0.010931594 0.0052241354 -0.014881283 -330.44492 0 1085022 -330.44492 -330.44492 -0.011690442 -0.0017988396 -0.021183983 -0.012088504 -330.44492 0 Loop time of 0.411241 on 1 procs for 486 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 = -330.443824603 -330.444916953 -330.444916953 Force two-norm initial, final = 0.517993 3.07872e-05 Force max component initial, final = 0.375208 2.62338e-05 Final line search alpha, max atom move = 1 2.62338e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32016 | 0.32016 | 0.32016 | 0.0 | 77.85 Neigh | 0.039369 | 0.039369 | 0.039369 | 0.0 | 9.57 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 3.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.11 Other | | 0.03732 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 98 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 : 1085022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085022 -330.43768 -330.43768 8.7879114 176.36672 -179.84807 29.845084 -330.43768 0 1085100 -330.43789 -330.43789 -0.049816425 0.28561452 0.11883044 -0.55389423 -330.43789 0 1085200 -330.4379 -330.4379 -0.10590762 0.0093293631 -0.020602607 -0.30644961 -330.4379 0 1085300 -330.4379 -330.4379 -0.22367891 -0.21667008 -0.251198 -0.20316866 -330.4379 0 1085400 -330.4379 -330.4379 -0.25494075 -0.19946193 -0.35345581 -0.21190453 -330.4379 0 1085450 -330.4379 -330.4379 -0.021674579 -0.020049 -0.023192665 -0.021782072 -330.4379 0 Loop time of 0.344252 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437684834 -330.437903032 -330.437903032 Force two-norm initial, final = 0.317108 5.18416e-05 Force max component initial, final = 0.22267 2.87221e-05 Final line search alpha, max atom move = 1 2.87221e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27587 | 0.27587 | 0.27587 | 0.0 | 80.13 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 6.98 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 3.35 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.13 Other | | 0.03231 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1085450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085450 -330.40189 -330.40189 231.90537 244.53857 -128.79906 579.9766 -330.40189 0 1085500 -330.40458 -330.40458 16.939206 9.7883877 30.035026 10.994206 -330.40458 0 1085600 -330.40468 -330.40468 2.4841992 0.6647511 4.4254036 2.362443 -330.40468 0 1085700 -330.40468 -330.40468 1.7935914 -0.32523894 2.0399928 3.6660203 -330.40468 0 1085800 -330.40468 -330.40468 1.5346783 2.0526904 -0.42840499 2.9797496 -330.40468 0 1085900 -330.40469 -330.40469 0.015984555 -0.017960008 0.048294983 0.01761869 -330.40469 0 1086000 -330.40469 -330.40469 0.0021607579 0.018896137 -0.012067705 -0.00034615804 -330.40469 0 1086100 -330.40469 -330.40469 1.3298922e-05 -4.4047406e-05 -5.0595624e-05 0.0001345398 -330.40469 0 1086200 -330.40469 -330.40469 1.3377475e-07 1.5442243e-07 1.4033305e-07 1.0656877e-07 -330.40469 0 1086252 -330.40469 -330.40469 7.864099e-08 1.0328747e-07 6.0589328e-08 7.2046175e-08 -330.40469 0 Loop time of 0.622624 on 1 procs for 802 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 = -330.401885563 -330.404686368 -330.404686368 Force two-norm initial, final = 0.821763 1.77682e-10 Force max component initial, final = 0.718071 1.27891e-10 Final line search alpha, max atom move = 1 1.27891e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51124 | 0.51124 | 0.51124 | 0.0 | 82.11 Neigh | 0.030408 | 0.030408 | 0.030408 | 0.0 | 4.88 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.06005 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1086252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086252 -330.33864 -330.33864 401.9133 255.50217 -79.658265 1029.896 -330.33864 0 1086300 -330.34595 -330.34595 114.10482 135.79251 12.716183 193.80576 -330.34595 0 1086400 -330.34622 -330.34622 6.4704168 3.694026 11.414399 4.3028258 -330.34622 0 1086500 -330.34623 -330.34623 -0.3369807 -0.76118863 -0.33947133 0.089717867 -330.34623 0 1086600 -330.34623 -330.34623 0.0035192089 -0.0051567235 -0.010794497 0.026508847 -330.34623 0 1086617 -330.34623 -330.34623 0.001827679 -0.013424798 -0.0018461155 0.02075395 -330.34623 0 Loop time of 0.308529 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338641578 -330.346226046 -330.346226046 Force two-norm initial, final = 1.36624 3.07928e-05 Force max component initial, final = 1.27534 2.56937e-05 Final line search alpha, max atom move = 1 2.56937e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23369 | 0.23369 | 0.23369 | 0.0 | 75.74 Neigh | 0.036215 | 0.036215 | 0.036215 | 0.0 | 11.74 Comm | 0.010809 | 0.010809 | 0.010809 | 0.0 | 3.50 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.12 Other | | 0.02737 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086617 -330.25837 -330.25837 475.77339 199.37856 -32.713341 1260.655 -330.25837 0 1086700 -330.26903 -330.26903 31.891611 13.180041 52.919776 29.575016 -330.26903 0 1086800 -330.26912 -330.26912 -0.610278 -0.094141065 0.0040525925 -1.7407455 -330.26912 0 1086900 -330.26913 -330.26913 -0.22824431 -0.0044183768 -0.92005736 0.23974281 -330.26913 0 1087000 -330.26913 -330.26913 -0.070636774 -0.10347476 -0.037751228 -0.070684333 -330.26913 0 1087069 -330.26913 -330.26913 -0.00021278921 -0.00043301333 -3.6984165e-05 -0.00016837013 -330.26913 0 Loop time of 0.435675 on 1 procs for 452 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258373869 -330.269125461 -330.269125461 Force two-norm initial, final = 1.64208 1.97929e-06 Force max component initial, final = 1.56154 5.65114e-07 Final line search alpha, max atom move = 1 5.65114e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33639 | 0.33639 | 0.33639 | 0.0 | 77.21 Neigh | 0.047357 | 0.047357 | 0.047357 | 0.0 | 10.87 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 3.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.03695 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087069 -330.16946 -330.16946 498.36038 128.2042 4.2822657 1362.5947 -330.16946 0 1087100 -330.18098 -330.18098 -56.559015 41.281779 -143.04293 -67.91589 -330.18098 0 1087200 -330.18155 -330.18155 -21.016494 -26.111514 -12.206095 -24.731875 -330.18155 0 1087300 -330.18157 -330.18157 0.17468376 0.67041161 -0.19750078 0.051140459 -330.18157 0 1087400 -330.18157 -330.18157 -0.0085586143 0.0018875096 -0.04569311 0.018129758 -330.18157 0 1087500 -330.18157 -330.18157 -0.00014327943 0.00010993335 5.530197e-05 -0.0005950736 -330.18157 0 1087600 -330.18157 -330.18157 -8.0341709e-06 -0.00010459293 -1.0199378e-05 9.0689799e-05 -330.18157 0 1087700 -330.18157 -330.18157 5.5502787e-06 5.0978949e-06 6.5774261e-06 4.9755151e-06 -330.18157 0 1087754 -330.18157 -330.18157 6.8108148e-08 7.3528091e-08 5.5612369e-08 7.5183986e-08 -330.18157 0 Loop time of 0.514363 on 1 procs for 685 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 = -330.169459188 -330.181567706 -330.181567706 Force two-norm initial, final = 1.76122 1.6017e-10 Force max component initial, final = 1.68836 9.31348e-11 Final line search alpha, max atom move = 1 9.31348e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4129 | 0.4129 | 0.4129 | 0.0 | 80.27 Neigh | 0.036535 | 0.036535 | 0.036535 | 0.0 | 7.10 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 3.29 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04726 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1087754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087754 -330.07864 -330.07864 490.61354 61.84498 27.68806 1382.3076 -330.07864 0 1087800 -330.09036 -330.09036 -50.296531 -104.76014 12.817184 -58.946638 -330.09036 0 1087900 -330.09069 -330.09069 -0.36832901 -0.46365193 -0.96984762 0.32851253 -330.09069 0 1088000 -330.09069 -330.09069 0.46510888 1.0404348 0.19176236 0.16312946 -330.09069 0 1088100 -330.09069 -330.09069 0.40115396 0.039501327 0.81142724 0.3525333 -330.09069 0 1088200 -330.09069 -330.09069 -0.0084469986 0.090065794 -0.13477041 0.019363621 -330.09069 0 1088300 -330.09069 -330.09069 -0.006366082 0.004629318 -0.0088026878 -0.014924876 -330.09069 0 1088400 -330.09069 -330.09069 -7.5353839e-06 3.3613743e-05 -4.3968266e-05 -1.2251629e-05 -330.09069 0 1088500 -330.09069 -330.09069 -2.0799225e-09 -4.1531231e-07 -4.7877994e-07 8.8785249e-07 -330.09069 0 1088600 -330.09069 -330.09069 -8.8138579e-10 -1.3061752e-08 2.2552045e-09 8.1623897e-09 -330.09069 0 1088607 -330.09069 -330.09069 3.0498101e-08 5.9199822e-08 6.4179319e-08 -3.1884837e-08 -330.09069 0 Loop time of 0.638494 on 1 procs for 853 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.078637325 -330.090694949 -330.090694949 Force two-norm initial, final = 1.78047 1.1606e-10 Force max component initial, final = 1.71339 7.95797e-11 Final line search alpha, max atom move = 1 7.95797e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52305 | 0.52305 | 0.52305 | 0.0 | 81.92 Neigh | 0.034243 | 0.034243 | 0.034243 | 0.0 | 5.36 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 3.21 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.12 Other | | 0.05973 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14719 ave 14719 max 14719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14719 Ave neighs/atom = 126.888 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088607 -329.99101 -329.99101 467.45364 14.987039 42.503851 1344.87 -329.99101 0 1088700 -330.00196 -330.00196 8.6264628 6.219225 37.116558 -17.456395 -330.00196 0 1088800 -330.00208 -330.00208 -0.62429025 -5.1468984 4.877589 -1.6035614 -330.00208 0 1088900 -330.00208 -330.00208 0.12826759 0.21959765 -0.035800372 0.20100547 -330.00208 0 1089000 -330.00208 -330.00208 -0.0044536447 0.0019312734 0.094182978 -0.10947519 -330.00208 0 1089100 -330.00208 -330.00208 -0.10078835 -0.097095309 -0.14500177 -0.060267971 -330.00208 0 1089200 -330.00208 -330.00208 -0.0043617925 -0.011122681 0.001174138 -0.0031368348 -330.00208 0 1089300 -330.00208 -330.00208 -0.0004205032 -0.00093734189 6.5760283e-05 -0.00038992799 -330.00208 0 1089400 -330.00208 -330.00208 -1.9232912e-06 2.0624746e-05 1.2007049e-05 -3.8401668e-05 -330.00208 0 1089401 -330.00208 -330.00208 8.1114627e-08 6.1013271e-06 -7.1594695e-06 1.3014864e-06 -330.00208 0 Loop time of 0.592527 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991012889 -330.00207867 -330.00207867 Force two-norm initial, final = 1.72988 1.43669e-08 Force max component initial, final = 1.66759 8.88041e-09 Final line search alpha, max atom move = 1 8.88041e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47623 | 0.47623 | 0.47623 | 0.0 | 80.37 Neigh | 0.041438 | 0.041438 | 0.041438 | 0.0 | 6.99 Comm | 0.019456 | 0.019456 | 0.019456 | 0.0 | 3.28 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.05452 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1089401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089401 -329.91039 -329.91039 434.9787 -9.4335356 51.909276 1262.4604 -329.91039 0 1089500 -329.91981 -329.91981 8.3358319 31.713614 -5.4363549 -1.2697632 -329.91981 0 1089600 -329.91988 -329.91988 -2.6268766 -2.2166014 -1.4414424 -4.2225861 -329.91988 0 1089700 -329.91988 -329.91988 0.3667155 0.25517952 0.30949056 0.53547642 -329.91988 0 1089800 -329.91988 -329.91988 0.0020211046 0.016144642 0.056271879 -0.066353208 -329.91988 0 1089900 -329.91988 -329.91988 -0.00041583239 -0.00085162523 -0.0010198867 0.00062401481 -329.91988 0 1090000 -329.91988 -329.91988 0.0004227535 0.00020129168 0.00051537235 0.00055159646 -329.91988 0 1090100 -329.91988 -329.91988 -1.7163606e-07 -1.257655e-05 1.0093082e-06 1.1052334e-05 -329.91988 0 1090103 -329.91988 -329.91988 6.2351317e-06 -9.3291643e-06 3.5464892e-05 -7.4303325e-06 -329.91988 0 Loop time of 0.533351 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.910390411 -329.919881524 -329.919881524 Force two-norm initial, final = 1.62311 4.74089e-08 Force max component initial, final = 1.56597 4.40046e-08 Final line search alpha, max atom move = 1 4.40046e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42795 | 0.42795 | 0.42795 | 0.0 | 80.24 Neigh | 0.038371 | 0.038371 | 0.038371 | 0.0 | 7.19 Comm | 0.01759 | 0.01759 | 0.01759 | 0.0 | 3.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.12 Other | | 0.0487 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1090103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090103 -329.94102 -329.94102 -102.37883 -36.561957 37.218681 -307.79322 -329.94102 0 1090200 -329.94161 -329.94161 0.39966542 1.2025789 -0.1026928 0.099110184 -329.94161 0 1090300 -329.94161 -329.94161 -0.61732814 -0.17251828 -0.5583788 -1.1210873 -329.94161 0 1090400 -329.94161 -329.94161 0.15255414 0.30714851 0.64581518 -0.49530128 -329.94161 0 1090500 -329.94161 -329.94161 -0.0038930514 -0.039897503 -0.0023328626 0.030551212 -329.94161 0 1090600 -329.94161 -329.94161 -0.00012973991 1.282697e-05 -0.00043501189 3.2965195e-05 -329.94161 0 1090700 -329.94161 -329.94161 -6.5767946e-06 -7.1907182e-06 -5.2446692e-06 -7.2949963e-06 -329.94161 0 1090800 -329.94161 -329.94161 -1.4963575e-07 3.8578003e-07 -8.3260745e-07 -2.0798384e-09 -329.94161 0 1090900 -329.94161 -329.94161 4.4472886e-09 -2.1981578e-09 2.3365782e-09 1.3203445e-08 -329.94161 0 1090905 -329.94161 -329.94161 -2.2642858e-09 -3.860723e-10 1.649726e-09 -8.0565111e-09 -329.94161 0 Loop time of 0.590636 on 1 procs for 802 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.941016013 -329.941614249 -329.941614249 Force two-norm initial, final = 0.399465 1.59354e-11 Force max component initial, final = 0.381924 9.9974e-12 Final line search alpha, max atom move = 1 9.9974e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50058 | 0.50058 | 0.50058 | 0.0 | 84.75 Neigh | 0.013934 | 0.013934 | 0.013934 | 0.0 | 2.36 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 3.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.13 Other | | 0.05707 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1090905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090905 -329.8614 -329.8614 381.14412 -33.548722 52.490923 1124.4901 -329.8614 0 1091000 -329.86874 -329.86874 29.302687 64.96698 -31.724458 54.66554 -329.86874 0 1091100 -329.86884 -329.86884 0.75183615 0.46675182 -0.59172434 2.380481 -329.86884 0 1091200 -329.86884 -329.86884 0.11604811 -0.16132528 0.44975113 0.059718498 -329.86884 0 1091300 -329.86884 -329.86884 -0.28181173 -0.097782273 -0.22991834 -0.51773457 -329.86884 0 1091400 -329.86884 -329.86884 -0.02531214 -0.054477717 -0.023211116 0.0017524136 -329.86884 0 1091500 -329.86884 -329.86884 -0.00075344065 0.0019714653 0.00036397258 -0.0045957598 -329.86884 0 1091557 -329.86884 -329.86884 0.00035757761 -0.0011444086 -0.00023348664 0.002450628 -329.86884 0 Loop time of 0.50333 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.861398382 -329.868838696 -329.868838696 Force two-norm initial, final = 1.44592 3.41296e-06 Force max component initial, final = 1.39519 3.04016e-06 Final line search alpha, max atom move = 1 3.04016e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40458 | 0.40458 | 0.40458 | 0.0 | 80.38 Neigh | 0.035231 | 0.035231 | 0.035231 | 0.0 | 7.00 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.25 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.12 Other | | 0.04646 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1091557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091557 -329.80047 -329.80047 324.10088 -48.77328 41.87344 979.20248 -329.80047 0 1091600 -329.80588 -329.80588 2.7948868 7.4097939 3.0589241 -2.0840575 -329.80588 0 1091700 -329.80602 -329.80602 -2.2305766 -5.7834977 1.8081648 -2.7163968 -329.80602 0 1091800 -329.80602 -329.80602 -3.1039661 -3.9208648 -1.7240779 -3.6669558 -329.80602 0 1091900 -329.80602 -329.80602 -0.16016897 0.38263296 -0.64503556 -0.21810432 -329.80602 0 1092000 -329.80602 -329.80602 -0.12050505 -0.6163167 0.22241632 0.032385235 -329.80602 0 1092092 -329.80602 -329.80602 -0.0068005908 -0.026134504 0.0053383616 0.00039436978 -329.80602 0 Loop time of 0.386568 on 1 procs for 535 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 = -329.800474819 -329.806021935 -329.806021935 Force two-norm initial, final = 1.25919 3.32655e-05 Force max component initial, final = 1.21531 3.24498e-05 Final line search alpha, max atom move = 1 3.24498e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31789 | 0.31789 | 0.31789 | 0.0 | 82.23 Neigh | 0.020476 | 0.020476 | 0.020476 | 0.0 | 5.30 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03538 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1092092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092092 -329.74958 -329.74958 259.51389 -62.910586 26.862508 814.58976 -329.74958 0 1092100 -329.75222 -329.75222 146.65682 32.092067 307.91297 99.965433 -329.75222 0 1092200 -329.75337 -329.75337 -0.37758425 -0.72257236 -2.0682682 1.6580879 -329.75337 0 1092300 -329.75338 -329.75338 0.99831274 3.5896443 -1.3953728 0.80066675 -329.75338 0 1092400 -329.75338 -329.75338 -0.21771287 -0.26819336 -0.2500659 -0.13487935 -329.75338 0 1092500 -329.75338 -329.75338 0.045549865 0.12288367 -0.16527593 0.17904185 -329.75338 0 1092584 -329.75338 -329.75338 0.0077015071 -0.018272396 0.025974712 0.015402205 -329.75338 0 Loop time of 0.394959 on 1 procs for 492 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 = -329.749583322 -329.753383801 -329.753383801 Force two-norm initial, final = 1.04853 4.4536e-05 Force max component initial, final = 1.01128 3.22531e-05 Final line search alpha, max atom move = 1 3.22531e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3069 | 0.3069 | 0.3069 | 0.0 | 77.70 Neigh | 0.038568 | 0.038568 | 0.038568 | 0.0 | 9.76 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 3.38 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.08 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.12 Other | | 0.03534 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1092584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092584 -329.70841 -329.70841 199.56806 -60.932959 14.397089 645.24004 -329.70841 0 1092600 -329.71053 -329.71053 -21.486518 -6.0949594 13.335075 -71.699669 -329.71053 0 1092700 -329.71078 -329.71078 -1.0823156 -1.6715039 -1.7231721 0.14772936 -329.71078 0 1092800 -329.71078 -329.71078 0.1414289 0.34586131 0.77802986 -0.69960446 -329.71078 0 1092900 -329.71079 -329.71079 -0.085282546 -0.10185702 -0.067263839 -0.086726781 -329.71079 0 1093000 -329.71079 -329.71079 0.00052875442 0.0010778097 -0.00073856467 0.0012470182 -329.71079 0 1093100 -329.71079 -329.71079 4.1005972e-07 -4.805391e-06 1.8936326e-07 5.8462069e-06 -329.71079 0 1093200 -329.71079 -329.71079 -1.2194505e-07 -9.7985463e-08 -1.3219279e-07 -1.356569e-07 -329.71079 0 1093300 -329.71079 -329.71079 -5.1553072e-11 1.0863663e-09 -3.7060889e-10 -8.7041659e-10 -329.71079 0 1093355 -329.71079 -329.71079 -2.7367644e-09 -1.3171322e-08 -2.1964777e-09 7.1575067e-09 -329.71079 0 Loop time of 0.583209 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 = -329.708406077 -329.710785415 -329.710785415 Force two-norm initial, final = 0.831381 1.92295e-11 Force max component initial, final = 0.801219 1.63597e-11 Final line search alpha, max atom move = 1 1.63597e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48491 | 0.48491 | 0.48491 | 0.0 | 83.14 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 4.28 Comm | 0.018116 | 0.018116 | 0.018116 | 0.0 | 3.11 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.12 Other | | 0.0544 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1093355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093355 -329.67703 -329.67703 149.57876 -36.664147 6.537888 478.86253 -329.67703 0 1093400 -329.67829 -329.67829 -16.567611 8.524678 -20.729379 -37.498133 -329.67829 0 1093500 -329.67834 -329.67834 0.96212294 0.86833981 0.8808635 1.1371655 -329.67834 0 1093600 -329.67835 -329.67835 -0.040011612 -0.32314292 -0.37499016 0.57809824 -329.67835 0 1093700 -329.67835 -329.67835 0.064036623 0.72926744 0.11868343 -0.655841 -329.67835 0 1093800 -329.67835 -329.67835 -0.048378677 -0.073724976 -0.032907724 -0.038503332 -329.67835 0 1093900 -329.67835 -329.67835 -0.041368035 -0.071911173 -0.042805649 -0.0093872839 -329.67835 0 1094000 -329.67835 -329.67835 -0.010510181 -0.013218188 -0.020947517 0.002635162 -329.67835 0 1094100 -329.67835 -329.67835 -3.4571212e-06 -3.8386961e-06 -3.2993621e-06 -3.2333054e-06 -329.67835 0 1094167 -329.67835 -329.67835 5.0819604e-07 -1.5153072e-06 1.3978217e-07 2.9001131e-06 -329.67835 0 Loop time of 0.592288 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.67702661 -329.678346537 -329.678346537 Force two-norm initial, final = 0.616139 4.24279e-09 Force max component initial, final = 0.594723 3.60159e-09 Final line search alpha, max atom move = 1 3.60159e-09 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48973 | 0.48973 | 0.48973 | 0.0 | 82.68 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 4.71 Comm | 0.018386 | 0.018386 | 0.018386 | 0.0 | 3.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.11 Other | | 0.05543 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1094167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094167 -329.65603 -329.65603 104.8305 -2.8091451 2.3157374 314.9849 -329.65603 0 1094200 -329.6566 -329.6566 7.0467499 -0.307302 -1.450625 22.898177 -329.6566 0 1094300 -329.65662 -329.65662 2.475119 2.3251204 2.4388039 2.6614328 -329.65662 0 1094400 -329.65662 -329.65662 0.12241548 0.86344142 -0.12956672 -0.36662826 -329.65662 0 1094500 -329.65662 -329.65662 0.062574287 0.12163963 0.046137037 0.019946193 -329.65662 0 1094600 -329.65662 -329.65662 -0.036415089 -0.069275489 -0.041638274 0.0016684968 -329.65662 0 1094631 -329.65662 -329.65662 -0.0016025197 0.00017797838 -0.0055122282 0.00052669069 -329.65662 0 Loop time of 0.327447 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 = -329.656031434 -329.656616152 -329.656616152 Force two-norm initial, final = 0.404408 8.70215e-06 Force max component initial, final = 0.391246 6.84754e-06 Final line search alpha, max atom move = 1 6.84754e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27099 | 0.27099 | 0.27099 | 0.0 | 82.76 Neigh | 0.016268 | 0.016268 | 0.016268 | 0.0 | 4.97 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 3.13 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.12 Other | | 0.02947 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094631 -329.64614 -329.64614 53.105534 11.870861 0.088805918 147.35694 -329.64614 0 1094700 -329.64628 -329.64628 -0.10153203 -0.20418753 -0.26991415 0.16950558 -329.64628 0 1094800 -329.64628 -329.64628 -0.39545365 -0.37001689 -0.13710435 -0.67923972 -329.64628 0 1094900 -329.64628 -329.64628 -0.40464818 -0.55764152 0.18778048 -0.84408349 -329.64628 0 1095000 -329.64628 -329.64628 -0.055957143 0.26333998 -0.7269131 0.29570169 -329.64628 0 1095100 -329.64628 -329.64628 0.0037710589 -0.0066323284 0.022619467 -0.0046739619 -329.64628 0 1095200 -329.64628 -329.64628 5.1453237e-05 -0.00011686633 7.3236407e-05 0.00019798963 -329.64628 0 1095300 -329.64628 -329.64628 9.8348635e-06 2.9730364e-05 -1.2503384e-05 1.227761e-05 -329.64628 0 1095400 -329.64628 -329.64628 2.0003899e-07 6.2609593e-08 2.4976648e-07 2.8774088e-07 -329.64628 0 1095460 -329.64628 -329.64628 2.1433183e-09 4.5264286e-09 -8.934066e-09 1.0837592e-08 -329.64628 0 Loop time of 0.619932 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.64613882 -329.64628031 -329.64628031 Force two-norm initial, final = 0.190347 2.21437e-11 Force max component initial, final = 0.183051 1.34627e-11 Final line search alpha, max atom move = 1 1.34627e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53067 | 0.53067 | 0.53067 | 0.0 | 85.60 Neigh | 0.0093169 | 0.0093169 | 0.0093169 | 0.0 | 1.50 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 2.97 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.12 Other | | 0.06065 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1095460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095460 -329.6477 -329.6477 -8.8776708 -1.4974591 -0.9802315 -24.155322 -329.6477 0 1095500 -329.64771 -329.64771 -1.7658232 -2.2370766 -2.3134432 -0.74694974 -329.64771 0 1095600 -329.64772 -329.64772 0.042968387 -0.063593257 0.061604687 0.13089373 -329.64772 0 1095700 -329.64772 -329.64772 0.0057118843 0.0035419579 0.0096749455 0.0039187494 -329.64772 0 1095800 -329.64772 -329.64772 0.0066262754 -0.0064448074 0.0068098349 0.019513799 -329.64772 0 1095900 -329.64772 -329.64772 0.0014552955 0.0024359458 0.003908332 -0.0019783913 -329.64772 0 1096000 -329.64772 -329.64772 2.9355685e-05 2.1935375e-05 4.5680921e-05 2.0450759e-05 -329.64772 0 1096100 -329.64772 -329.64772 3.3978497e-06 2.0921743e-05 -9.8844163e-06 -8.4377775e-07 -329.64772 0 1096120 -329.64772 -329.64772 2.0355985e-06 2.0284523e-06 1.647161e-06 2.4311822e-06 -329.64772 0 Loop time of 0.473942 on 1 procs for 660 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 = -329.647698924 -329.647715572 -329.647715572 Force two-norm initial, final = 0.0345394 6.02438e-09 Force max component initial, final = 0.0300079 3.02023e-09 Final line search alpha, max atom move = 1 3.02023e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41027 | 0.41027 | 0.41027 | 0.0 | 86.56 Neigh | 0.0031691 | 0.0031691 | 0.0031691 | 0.0 | 0.67 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 2.97 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04572 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 8 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 : 1096120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096120 -329.66063 -329.66063 -66.797658 -10.435503 -1.7471285 -188.21034 -329.66063 0 1096200 -329.66086 -329.66086 -1.4979601 -2.5720635 -1.7731428 -0.14867401 -329.66086 0 1096300 -329.66086 -329.66086 0.25736805 1.0525997 -0.24102629 -0.039469233 -329.66086 0 1096400 -329.66086 -329.66086 -0.16370619 -0.69539667 0.014221694 0.19005642 -329.66086 0 1096500 -329.66086 -329.66086 1.3054625 0.87078002 2.0275457 1.0180619 -329.66086 0 1096600 -329.66086 -329.66086 0.028600688 -0.060808825 -0.0024470489 0.14905794 -329.66086 0 1096700 -329.66086 -329.66086 0.010609751 0.029953018 -0.019931999 0.021808233 -329.66086 0 1096800 -329.66086 -329.66086 0.012214511 0.0085390699 0.023848595 0.0042558664 -329.66086 0 1096900 -329.66086 -329.66086 5.5714067e-05 1.0462879e-05 2.0565347e-05 0.00013611397 -329.66086 0 1097000 -329.66086 -329.66086 -6.3760214e-09 -3.4225209e-09 -3.4378882e-08 1.8673339e-08 -329.66086 0 1097023 -329.66086 -329.66086 -6.6236877e-09 -6.6514183e-09 -6.6524182e-09 -6.5672266e-09 -329.66086 0 Loop time of 0.640023 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 = -329.660632424 -329.660857406 -329.660857406 Force two-norm initial, final = 0.242203 1.62971e-11 Force max component initial, final = 0.23381 8.26353e-12 Final line search alpha, max atom move = 1 8.26353e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54918 | 0.54918 | 0.54918 | 0.0 | 85.81 Neigh | 0.0094578 | 0.0094578 | 0.0094578 | 0.0 | 1.48 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 2.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.12 Other | | 0.06128 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 28 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 : 1097023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097023 -329.6845 -329.6845 -110.33862 9.5816766 -3.1172374 -337.4803 -329.6845 0 1097100 -329.6852 -329.6852 -3.693253 -0.34034601 -3.1749771 -7.5644358 -329.6852 0 1097200 -329.68521 -329.68521 -0.21251279 -0.33475763 -0.018983076 -0.28379767 -329.68521 0 1097300 -329.68521 -329.68521 0.08567265 -0.55958997 -0.079098328 0.89570625 -329.68521 0 1097400 -329.68521 -329.68521 -0.084748309 -0.096903622 -0.065663948 -0.091677358 -329.68521 0 1097500 -329.68521 -329.68521 -0.026004934 0.021888571 -0.095723632 -0.0041797418 -329.68521 0 1097600 -329.68521 -329.68521 -0.0013052056 -0.00098445002 -0.0014136257 -0.0015175412 -329.68521 0 1097700 -329.68521 -329.68521 -0.00042058322 -0.0004208413 -0.0005775097 -0.00026339864 -329.68521 0 1097800 -329.68521 -329.68521 -7.7688779e-07 -7.7188375e-07 -7.6562707e-07 -7.9315256e-07 -329.68521 0 1097883 -329.68521 -329.68521 3.1325325e-08 -1.6451521e-08 1.8669636e-08 9.1757861e-08 -329.68521 0 Loop time of 0.558752 on 1 procs for 860 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 = -329.6844965 -329.685210395 -329.685210395 Force two-norm initial, final = 0.433427 1.31687e-10 Force max component initial, final = 0.419219 1.13985e-10 Final line search alpha, max atom move = 1 1.13985e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4771 | 0.4771 | 0.4771 | 0.0 | 85.39 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 2.63 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.99 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.04945 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1097883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097883 -329.71864 -329.71864 -147.85361 40.946788 -6.330502 -478.17713 -329.71864 0 1097900 -329.71995 -329.71995 -8.5658251 -20.292943 7.6157915 -13.020323 -329.71995 0 1098000 -329.72009 -329.72009 0.31214157 -0.37276998 0.58601872 0.72317596 -329.72009 0 1098100 -329.72009 -329.72009 0.45968657 0.3099564 0.94374142 0.12536188 -329.72009 0 1098200 -329.72009 -329.72009 0.3981945 0.55005502 -0.027342203 0.67187067 -329.72009 0 1098300 -329.7201 -329.7201 -0.010639216 -0.018085634 -0.012766508 -0.0010655068 -329.7201 0 1098400 -329.7201 -329.7201 -0.0006838294 -0.001359235 -0.0025565132 0.00186426 -329.7201 0 1098500 -329.7201 -329.7201 -5.612371e-05 0.00021098093 0.00054675565 -0.00092610771 -329.7201 0 1098600 -329.7201 -329.7201 -2.194596e-07 -1.7945884e-07 -2.1654757e-07 -2.6237239e-07 -329.7201 0 1098700 -329.7201 -329.7201 -3.1871649e-08 7.577142e-08 -1.1519388e-07 -5.6192481e-08 -329.7201 0 1098779 -329.7201 -329.7201 7.7160981e-09 9.1082297e-09 6.2914751e-09 7.7485897e-09 -329.7201 0 Loop time of 0.603064 on 1 procs for 896 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 = -329.718636111 -329.720095037 -329.720095037 Force two-norm initial, final = 0.615871 2.04974e-11 Force max component initial, final = 0.593932 1.13108e-11 Final line search alpha, max atom move = 1 1.13108e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.511 | 0.511 | 0.511 | 0.0 | 84.73 Neigh | 0.01876 | 0.01876 | 0.01876 | 0.0 | 3.11 Comm | 0.018206 | 0.018206 | 0.018206 | 0.0 | 3.02 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.12 Other | | 0.05421 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1098779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098779 -329.76267 -329.76267 -192.18614 56.397325 -13.326679 -619.62908 -329.76267 0 1098800 -329.76501 -329.76501 -39.46535 -21.119386 -51.893347 -45.383317 -329.76501 0 1098900 -329.76517 -329.76517 3.4440785 3.5528736 3.1793365 3.6000253 -329.76517 0 1099000 -329.76518 -329.76518 -0.68293742 -0.93131135 -0.16559133 -0.95190959 -329.76518 0 1099100 -329.76518 -329.76518 -0.25890911 0.37967224 -0.49741948 -0.65898009 -329.76518 0 1099200 -329.76518 -329.76518 0.0046473901 0.022814713 0.040596432 -0.049468975 -329.76518 0 1099300 -329.76518 -329.76518 -0.00056751101 0.007907991 -0.0029044216 -0.0067061024 -329.76518 0 1099400 -329.76518 -329.76518 0.00024205773 -1.017547e-06 -0.00072289561 0.0014500863 -329.76518 0 1099500 -329.76518 -329.76518 -4.8049601e-08 1.3508709e-07 -2.2807646e-07 -5.1159432e-08 -329.76518 0 1099600 -329.76518 -329.76518 -4.2537119e-09 -7.8675249e-09 -2.3724277e-09 -2.5211829e-09 -329.76518 0 1099670 -329.76518 -329.76518 -1.4126815e-09 -2.2616604e-09 -1.0703598e-09 -9.0602436e-10 -329.76518 0 Loop time of 0.598579 on 1 procs for 891 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 = -329.762674375 -329.765178873 -329.765178873 Force two-norm initial, final = 0.79826 4.49254e-12 Force max component initial, final = 0.76952 2.80798e-12 Final line search alpha, max atom move = 1 2.80798e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49612 | 0.49612 | 0.49612 | 0.0 | 82.88 Neigh | 0.031801 | 0.031801 | 0.031801 | 0.0 | 5.31 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 3.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.11 Other | | 0.05132 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1099670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099670 -329.81682 -329.81682 -246.60231 48.758675 -24.973516 -763.5921 -329.81682 0 1099700 -329.82055 -329.82055 -32.502972 -23.914905 -51.488555 -22.105456 -329.82055 0 1099800 -329.82071 -329.82071 -14.037193 -14.262055 2.0034582 -29.852983 -329.82071 0 1099900 -329.82072 -329.82072 -0.16207405 1.6156305 -0.58407875 -1.5177739 -329.82072 0 1100000 -329.82072 -329.82072 -0.039485759 -0.73318711 0.68921651 -0.074486676 -329.82072 0 1100100 -329.82072 -329.82072 -0.21808524 -0.066224893 -0.47920887 -0.10882196 -329.82072 0 1100200 -329.82072 -329.82072 -0.18038799 -0.31529288 -0.1708461 -0.055024978 -329.82072 0 1100300 -329.82072 -329.82072 -0.074104607 -0.070413506 -0.12394333 -0.027956981 -329.82072 0 1100400 -329.82072 -329.82072 0.011694017 0.18392744 -0.19293943 0.044094039 -329.82072 0 1100452 -329.82072 -329.82072 -0.00047973209 -0.0055983913 0.0051046244 -0.00094542935 -329.82072 0 Loop time of 0.531187 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 = -329.816823195 -329.820716192 -329.820716192 Force two-norm initial, final = 0.981708 1.2936e-05 Force max component initial, final = 0.948137 6.94894e-06 Final line search alpha, max atom move = 1 6.94894e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43982 | 0.43982 | 0.43982 | 0.0 | 82.80 Neigh | 0.028144 | 0.028144 | 0.028144 | 0.0 | 5.30 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 3.10 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.12 Other | | 0.04597 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 87 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 : 1100452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100452 -329.88169 -329.88169 -303.77631 28.549996 -38.657533 -901.22139 -329.88169 0 1100500 -329.88712 -329.88712 -6.7127948 -20.824416 -18.168938 18.85497 -329.88712 0 1100600 -329.88723 -329.88723 2.640504 3.9276327 1.4735505 2.5203289 -329.88723 0 1100700 -329.88726 -329.88726 1.0422181 1.1742643 0.58224187 1.370148 -329.88726 0 1100800 -329.88726 -329.88726 -0.21025568 -0.02880698 -0.045182638 -0.55677741 -329.88726 0 1100900 -329.88726 -329.88726 0.0033170312 0.0051857676 0.0047679293 -2.6032947e-06 -329.88726 0 1100992 -329.88726 -329.88726 1.2284801e-05 -7.8216233e-05 9.9615413e-05 1.5455223e-05 -329.88726 0 Loop time of 0.42854 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.881693438 -329.887257285 -329.887257285 Force two-norm initial, final = 1.15718 2.13345e-07 Force max component initial, final = 1.11876 1.23627e-07 Final line search alpha, max atom move = 1 1.23627e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33073 | 0.33073 | 0.33073 | 0.0 | 77.18 Neigh | 0.046402 | 0.046402 | 0.046402 | 0.0 | 10.83 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 3.36 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.12 Other | | 0.03644 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1100992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100992 -329.95745 -329.95745 -348.68475 13.803218 -47.436713 -1012.4208 -329.95745 0 1101000 -329.9631 -329.9631 18.127155 63.147611 16.828263 -25.59441 -329.9631 0 1101100 -329.96465 -329.96465 -3.6912173 -6.989936 -1.7542938 -2.3294219 -329.96465 0 1101200 -329.96471 -329.96471 -0.039652615 2.1968628 -0.59027924 -1.7255414 -329.96471 0 1101300 -329.96471 -329.96471 -0.56717583 -0.39408568 -1.7320135 0.42457173 -329.96471 0 1101400 -329.96471 -329.96471 0.0043671569 0.10347168 0.12344264 -0.21381285 -329.96471 0 1101500 -329.96471 -329.96471 0.00045627824 0.0002746201 0.00054761812 0.00054659651 -329.96471 0 1101600 -329.96471 -329.96471 1.4558263e-06 -1.8076373e-05 3.282884e-05 -1.0384989e-05 -329.96471 0 1101700 -329.96471 -329.96471 -1.2290931e-09 -9.6470557e-08 4.9226528e-08 4.355675e-08 -329.96471 0 1101800 -329.96471 -329.96471 3.8739648e-08 5.0627336e-08 4.2224201e-08 2.3367406e-08 -329.96471 0 1101808 -329.96471 -329.96471 1.7560557e-10 2.8723523e-09 1.0477075e-09 -3.3932431e-09 -329.96471 0 Loop time of 0.56857 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957452874 -329.964705933 -329.964705933 Force two-norm initial, final = 1.30015 1.00918e-11 Force max component initial, final = 1.25644 4.21174e-12 Final line search alpha, max atom move = 1 4.21174e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46729 | 0.46729 | 0.46729 | 0.0 | 82.19 Neigh | 0.03358 | 0.03358 | 0.03358 | 0.0 | 5.91 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.04915 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101808 -330.04252 -330.04252 -371.72465 9.3784948 -46.728133 -1077.8243 -330.04252 0 1101900 -330.05108 -330.05108 49.390386 98.407778 6.7488105 43.014568 -330.05108 0 1102000 -330.05112 -330.05112 0.52678291 0.25364164 1.836537 -0.50982993 -330.05112 0 1102100 -330.05112 -330.05112 0.88550029 -0.97119966 0.9282599 2.6994406 -330.05112 0 1102200 -330.05112 -330.05112 -0.7115038 -0.24041786 -1.326815 -0.56727853 -330.05112 0 1102300 -330.05112 -330.05112 -0.28005024 -0.37750703 -0.1376307 -0.325013 -330.05112 0 1102400 -330.05112 -330.05112 -0.33951528 -0.23701535 -0.40703418 -0.37449633 -330.05112 0 1102500 -330.05112 -330.05112 -0.11605938 -0.18971426 -0.044854616 -0.11360926 -330.05112 0 1102600 -330.05112 -330.05112 -0.0087299178 0.013258719 -0.015317068 -0.024131404 -330.05112 0 1102700 -330.05112 -330.05112 -0.00050610419 -0.00039422819 -0.00082023008 -0.00030385431 -330.05112 0 1102800 -330.05112 -330.05112 -6.3130101e-05 7.9213832e-06 -6.6821303e-05 -0.00013049038 -330.05112 0 1102900 -330.05112 -330.05112 -1.4536981e-06 -8.7114282e-07 -1.7005212e-06 -1.7894303e-06 -330.05112 0 1102916 -330.05112 -330.05112 -4.7339667e-08 1.2419532e-07 -1.9980704e-07 -6.640728e-08 -330.05112 0 Loop time of 0.762312 on 1 procs for 1108 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042518752 -330.051120737 -330.051120737 Force two-norm initial, final = 1.38543 3.93675e-10 Force max component initial, final = 1.33717 2.47806e-10 Final line search alpha, max atom move = 1 2.47806e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64001 | 0.64001 | 0.64001 | 0.0 | 83.96 Neigh | 0.030624 | 0.030624 | 0.030624 | 0.0 | 4.02 Comm | 0.023069 | 0.023069 | 0.023069 | 0.0 | 3.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.12 Other | | 0.06753 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1102916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102916 -330.13305 -330.13305 -378.62318 -2.9103199 -39.560537 -1093.3987 -330.13305 0 1103000 -330.14236 -330.14236 -15.351957 -40.808811 12.779643 -18.026705 -330.14236 0 1103100 -330.14245 -330.14245 0.95664841 0.98726816 0.80051855 1.0821585 -330.14245 0 1103200 -330.14246 -330.14246 0.011749533 0.021740143 0.03352632 -0.020017865 -330.14246 0 1103300 -330.14246 -330.14246 -0.016521265 -0.016972976 -0.015342889 -0.017247931 -330.14246 0 1103400 -330.14246 -330.14246 0.00020531366 -0.00012257206 -0.0003535658 0.0010920788 -330.14246 0 1103500 -330.14246 -330.14246 -2.4485235e-06 -1.072844e-06 -2.366751e-06 -3.9059754e-06 -330.14246 0 1103550 -330.14246 -330.14246 1.0364256e-06 1.3581538e-06 1.1000106e-06 6.5111236e-07 -330.14246 0 Loop time of 0.454346 on 1 procs for 634 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 = -330.133051688 -330.142455781 -330.142455781 Force two-norm initial, final = 1.40744 2.39068e-09 Force max component initial, final = 1.35603 1.68342e-09 Final line search alpha, max atom move = 1 1.68342e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36215 | 0.36215 | 0.36215 | 0.0 | 79.71 Neigh | 0.038483 | 0.038483 | 0.038483 | 0.0 | 8.47 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.23 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.03838 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103550 -330.22365 -330.22365 -375.48795 -36.867052 -28.844872 -1060.7519 -330.22365 0 1103600 -330.23295 -330.23295 15.644896 26.951924 13.646533 6.336231 -330.23295 0 1103700 -330.23317 -330.23317 0.279059 -0.11447853 0.31633466 0.63532087 -330.23317 0 1103800 -330.23317 -330.23317 0.64089039 0.59130835 1.0190516 0.31231125 -330.23317 0 1103900 -330.23317 -330.23317 -0.21607999 -0.23112437 -0.32392806 -0.093187527 -330.23317 0 1104000 -330.23317 -330.23317 -0.00093661423 -0.00085289816 -0.00083289314 -0.0011240514 -330.23317 0 1104100 -330.23317 -330.23317 -5.2217625e-05 -0.00017071998 -0.00034601655 0.00036008366 -330.23317 0 1104200 -330.23317 -330.23317 -6.1271116e-05 -5.6332446e-05 -7.3557886e-05 -5.3923016e-05 -330.23317 0 1104300 -330.23317 -330.23317 1.2579735e-05 8.3927132e-06 1.41967e-05 1.5149791e-05 -330.23317 0 1104371 -330.23317 -330.23317 -5.4117925e-09 -1.7371833e-09 2.156535e-09 -1.6654729e-08 -330.23317 0 Loop time of 0.586708 on 1 procs for 821 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 = -330.223653098 -330.2331676 -330.2331676 Force two-norm initial, final = 1.3683 3.4643e-11 Force max component initial, final = 1.31511 2.06532e-11 Final line search alpha, max atom move = 1 2.06532e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48964 | 0.48964 | 0.48964 | 0.0 | 83.46 Neigh | 0.026118 | 0.026118 | 0.026118 | 0.0 | 4.45 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05238 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104371 -330.30788 -330.30788 -354.15696 -83.604757 -10.5436 -968.32252 -330.30788 0 1104400 -330.3161 -330.3161 124.76761 143.51296 74.831416 155.95845 -330.3161 0 1104500 -330.31649 -330.31649 -0.55856242 0.29678132 5.4022109 -7.3746795 -330.31649 0 1104600 -330.31651 -330.31651 0.18136579 0.5493185 0.47392469 -0.47914582 -330.31651 0 1104700 -330.31651 -330.31651 -0.12812889 -0.70571879 -0.28198932 0.60332144 -330.31651 0 1104800 -330.31651 -330.31651 -0.15625792 -0.23208025 -0.073275979 -0.16341754 -330.31651 0 1104900 -330.31651 -330.31651 -0.039552854 -0.030576667 -0.045187955 -0.042893941 -330.31651 0 1105000 -330.31651 -330.31651 -0.17691796 -0.46817591 -0.069302652 0.0067246915 -330.31651 0 1105100 -330.31651 -330.31651 -0.0058465167 0.0074818023 -0.0032762934 -0.021745059 -330.31651 0 1105101 -330.31651 -330.31651 0.04952925 0.025424526 0.068245247 0.054917977 -330.31651 0 Loop time of 0.50619 on 1 procs for 730 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 = -330.307879203 -330.316507797 -330.316507797 Force two-norm initial, final = 1.2543 0.000121037 Force max component initial, final = 1.20013 8.45537e-05 Final line search alpha, max atom move = 1 8.45537e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4188 | 0.4188 | 0.4188 | 0.0 | 82.73 Neigh | 0.027484 | 0.027484 | 0.027484 | 0.0 | 5.43 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 3.10 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.04351 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1105101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105101 -330.37815 -330.37815 -295.88533 -121.86102 21.820914 -787.61588 -330.37815 0 1105200 -330.38452 -330.38452 -1.6195107 -2.1861397 11.483585 -14.155977 -330.38452 0 1105300 -330.38454 -330.38454 -0.42021346 -1.2275631 -0.50906478 0.47598745 -330.38454 0 1105400 -330.38454 -330.38454 -0.72639275 -0.69966954 0.013179526 -1.4926882 -330.38454 0 1105500 -330.38454 -330.38454 0.070347783 0.17494157 0.15398307 -0.11788128 -330.38454 0 1105600 -330.38454 -330.38454 0.019524615 0.042814718 0.041909014 -0.026149886 -330.38454 0 1105700 -330.38454 -330.38454 0.011333056 0.0059032005 0.00082289641 0.02727307 -330.38454 0 1105800 -330.38454 -330.38454 0.050585328 0.028714386 0.045844892 0.077196705 -330.38454 0 1105900 -330.38454 -330.38454 -0.044949718 -0.048031629 -0.10132117 0.014503648 -330.38454 0 1105922 -330.38454 -330.38454 -0.028928424 -0.03291722 -0.025306181 -0.028561871 -330.38454 0 Loop time of 0.563599 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 = -330.378149038 -330.38454404 -330.38454404 Force two-norm initial, final = 1.02974 6.57706e-05 Force max component initial, final = 0.975869 4.07693e-05 Final line search alpha, max atom move = 1 4.07693e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46052 | 0.46052 | 0.46052 | 0.0 | 81.71 Neigh | 0.037021 | 0.037021 | 0.037021 | 0.0 | 6.57 Comm | 0.017685 | 0.017685 | 0.017685 | 0.0 | 3.14 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.13 Other | | 0.04751 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105922 -330.42665 -330.42665 -186.53455 -133.13585 66.345278 -492.81306 -330.42665 0 1106000 -330.42956 -330.42956 -13.255178 -31.632257 11.380703 -19.513979 -330.42956 0 1106100 -330.42961 -330.42961 0.69317427 1.3005025 0.86441926 -0.085398912 -330.42961 0 1106200 -330.42961 -330.42961 -0.26331059 0.76862217 -0.24115999 -1.3173939 -330.42961 0 1106300 -330.42961 -330.42961 0.87575714 0.63802184 1.3834422 0.60580736 -330.42961 0 1106400 -330.42961 -330.42961 0.007639103 -0.0095138212 0.0068764784 0.025554652 -330.42961 0 1106500 -330.42961 -330.42961 0.00028941374 -0.00054638492 0.0013149699 9.9656205e-05 -330.42961 0 1106513 -330.42961 -330.42961 -0.0003890529 0.0012071008 -0.0027735856 0.00039932609 -330.42961 0 Loop time of 0.404954 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426651932 -330.429612506 -330.429612506 Force two-norm initial, final = 0.66493 3.80681e-06 Force max component initial, final = 0.610443 3.43444e-06 Final line search alpha, max atom move = 1 3.43444e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33375 | 0.33375 | 0.33375 | 0.0 | 82.42 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 5.80 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 3.12 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.11 Other | | 0.03454 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1106513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106513 -330.44827 -330.44827 -43.715765 -121.16655 116.74987 -126.73062 -330.44827 0 1106600 -330.44862 -330.44862 3.3117067 7.3439329 0.94644513 1.6447421 -330.44862 0 1106700 -330.44862 -330.44862 1.6968361 2.7754566 2.008815 0.30623667 -330.44862 0 1106800 -330.44862 -330.44862 1.3044935 1.2007751 0.2335094 2.479196 -330.44862 0 1106900 -330.44863 -330.44863 0.30755618 0.13747587 0.31107985 0.47411282 -330.44863 0 1107000 -330.44863 -330.44863 0.85071318 0.47391882 0.54927428 1.5289465 -330.44863 0 1107100 -330.44863 -330.44863 0.092237405 0.086972134 0.23341663 -0.043676549 -330.44863 0 1107200 -330.44863 -330.44863 0.14758745 -0.16066636 0.26757446 0.33585424 -330.44863 0 1107300 -330.44863 -330.44863 0.0050297475 0.012036454 0.02004777 -0.016994981 -330.44863 0 1107348 -330.44863 -330.44863 0.001527574 -0.005383121 0.0044964719 0.0054693712 -330.44863 0 Loop time of 0.642817 on 1 procs for 835 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448274247 -330.448626757 -330.448626757 Force two-norm initial, final = 0.268757 1.10432e-05 Force max component initial, final = 0.156951 6.77396e-06 Final line search alpha, max atom move = 1 6.77396e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53884 | 0.53884 | 0.53884 | 0.0 | 83.83 Neigh | 0.0229 | 0.0229 | 0.0229 | 0.0 | 3.56 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 3.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.13 Other | | 0.06024 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1107348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107348 -330.44221 -330.44221 106.38221 -119.24006 181.11521 257.27148 -330.44221 0 1107400 -330.44287 -330.44287 0.9148704 13.628735 -10.961623 0.077498908 -330.44287 0 1107500 -330.44288 -330.44288 -1.1149001 0.2253158 -1.725777 -1.8442391 -330.44288 0 1107600 -330.44289 -330.44289 -0.39032687 -0.66276179 -0.38321275 -0.12500607 -330.44289 0 1107700 -330.44289 -330.44289 -0.16484128 -1.417646 0.65844598 0.26467619 -330.44289 0 1107800 -330.44289 -330.44289 0.0056328474 -0.056225496 0.0011669351 0.071957103 -330.44289 0 1107900 -330.44289 -330.44289 0.00033153013 0.0013755424 -0.0006170096 0.00023605763 -330.44289 0 1107983 -330.44289 -330.44289 -1.1042228e-06 2.6469633e-06 -5.5584337e-06 -4.0119801e-07 -330.44289 0 Loop time of 0.420936 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 = -330.442211942 -330.44288596 -330.44288596 Force two-norm initial, final = 0.428366 1.51266e-08 Force max component initial, final = 0.318608 6.88292e-09 Final line search alpha, max atom move = 1 6.88292e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3591 | 0.3591 | 0.3591 | 0.0 | 85.31 Neigh | 0.011755 | 0.011755 | 0.011755 | 0.0 | 2.79 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 2.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.037 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1107983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107983 -330.41416 -330.41416 194.90807 -139.14483 216.57448 507.29455 -330.41416 0 1108000 -330.41612 -330.41612 -139.84253 -256.00338 -104.4149 -59.109322 -330.41612 0 1108100 -330.41628 -330.41628 5.1257356 10.499611 -2.8364379 7.7140337 -330.41628 0 1108200 -330.41629 -330.41629 -0.63470178 -1.703013 -1.223055 1.0219627 -330.41629 0 1108300 -330.41629 -330.41629 -0.033910172 -0.010405614 -0.089951131 -0.0013737716 -330.41629 0 1108400 -330.41629 -330.41629 -4.3516498e-05 -0.0011338064 0.0049418676 -0.0039386107 -330.41629 0 1108500 -330.41629 -330.41629 4.6776489e-05 3.9940017e-05 4.4222088e-05 5.6167362e-05 -330.41629 0 1108570 -330.41629 -330.41629 -3.2351436e-10 6.735755e-10 2.2572359e-09 -3.9013545e-09 -330.41629 0 Loop time of 0.398373 on 1 procs for 587 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 = -330.414155317 -330.41628931 -330.41628931 Force two-norm initial, final = 0.729085 1.56897e-11 Force max component initial, final = 0.62829 4.83123e-12 Final line search alpha, max atom move = 1 4.83123e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32904 | 0.32904 | 0.32904 | 0.0 | 82.60 Neigh | 0.02207 | 0.02207 | 0.02207 | 0.0 | 5.54 Comm | 0.012382 | 0.012382 | 0.012382 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.11 Other | | 0.03433 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1108570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108570 -330.37261 -330.37261 227.77738 -158.40513 220.68787 621.04942 -330.37261 0 1108600 -330.37551 -330.37551 -9.1269614 12.123872 -29.25426 -10.250496 -330.37551 0 1108700 -330.37563 -330.37563 -0.1653908 -0.26882928 -0.14539644 -0.081946676 -330.37563 0 1108800 -330.37563 -330.37563 0.12260515 0.11430753 0.13776573 0.11574219 -330.37563 0 1108900 -330.37563 -330.37563 0.0013877376 0.014951714 0.012023891 -0.022812392 -330.37563 0 1108991 -330.37563 -330.37563 1.9460795e-05 5.0533857e-05 -9.8398977e-06 1.7688426e-05 -330.37563 0 Loop time of 0.297547 on 1 procs for 421 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 = -330.372614435 -330.375634469 -330.375634469 Force two-norm initial, final = 0.870312 3.35777e-07 Force max component initial, final = 0.769279 7.57293e-08 Final line search alpha, max atom move = 1 7.57293e-08 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23838 | 0.23838 | 0.23838 | 0.0 | 80.11 Neigh | 0.024346 | 0.024346 | 0.024346 | 0.0 | 8.18 Comm | 0.009609 | 0.009609 | 0.009609 | 0.0 | 3.23 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.11 Other | | 0.02479 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1108991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108991 -330.32459 -330.32459 231.28574 -162.68779 206.97082 649.57418 -330.32459 0 1109000 -330.32697 -330.32697 -73.660895 -346.03414 41.643262 83.408195 -330.32697 0 1109100 -330.32776 -330.32776 -10.578148 -10.090761 -11.464432 -10.17925 -330.32776 0 1109200 -330.32777 -330.32777 -0.0971525 -0.080957496 -0.098383663 -0.11211634 -330.32777 0 1109300 -330.32777 -330.32777 0.4714896 0.2470448 0.51043439 0.65698962 -330.32777 0 1109400 -330.32777 -330.32777 -0.0098289058 0.043576095 -0.04502012 -0.028042693 -330.32777 0 1109500 -330.32777 -330.32777 -0.00033373138 -0.00050487866 -0.00020427795 -0.00029203755 -330.32777 0 1109600 -330.32777 -330.32777 1.9924094e-07 -8.5707405e-06 6.389873e-06 2.7785903e-06 -330.32777 0 1109678 -330.32777 -330.32777 -3.8703505e-08 1.2687471e-07 -2.9137284e-07 4.8387609e-08 -330.32777 0 Loop time of 0.471246 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 = -330.32458504 -330.32776984 -330.32776984 Force two-norm initial, final = 0.90036 3.99818e-10 Force max component initial, final = 0.804732 3.6098e-10 Final line search alpha, max atom move = 1 3.6098e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38522 | 0.38522 | 0.38522 | 0.0 | 81.74 Neigh | 0.030446 | 0.030446 | 0.030446 | 0.0 | 6.46 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.15 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.13 Other | | 0.03997 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1109678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109678 -330.27566 -330.27566 219.11254 -146.31164 183.59871 620.05055 -330.27566 0 1109700 -330.27831 -330.27831 -17.655922 13.271819 -101.0814 34.841814 -330.27831 0 1109800 -330.27849 -330.27849 -0.59856797 -1.115204 0.20893689 -0.88943679 -330.27849 0 1109900 -330.27849 -330.27849 -0.011844202 -0.05052245 -0.048858913 0.063848758 -330.27849 0 1110000 -330.27849 -330.27849 0.034182006 0.034225801 0.04185424 0.026465975 -330.27849 0 1110100 -330.27849 -330.27849 0.0023090136 0.002384509 0.001959166 0.0025833656 -330.27849 0 1110198 -330.27849 -330.27849 8.3176098e-07 -6.4751967e-07 9.7492429e-07 2.1678783e-06 -330.27849 0 Loop time of 0.354865 on 1 procs for 520 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 = -330.275661124 -330.278489527 -330.278489527 Force two-norm initial, final = 0.851934 1.01885e-08 Force max component initial, final = 0.768273 2.68572e-09 Final line search alpha, max atom move = 1 2.68572e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28816 | 0.28816 | 0.28816 | 0.0 | 81.20 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 7.07 Comm | 0.011233 | 0.011233 | 0.011233 | 0.0 | 3.17 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.02994 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1110198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110198 -330.23025 -330.23025 199.17363 -108.09359 155.42946 550.18502 -330.23025 0 1110200 -330.23047 -330.23047 -12.023391 21.733854 24.386241 -82.190267 -330.23047 0 1110300 -330.23245 -330.23245 -3.5772368 -1.8839767 -5.2555073 -3.5922263 -330.23245 0 1110400 -330.23245 -330.23245 0.45591207 0.67972063 0.12433195 0.56368362 -330.23245 0 1110500 -330.23245 -330.23245 0.099238204 0.14156875 0.36093449 -0.20478864 -330.23245 0 1110600 -330.23245 -330.23245 -0.069755331 -0.067638824 -0.057186997 -0.084440173 -330.23245 0 1110700 -330.23245 -330.23245 -0.0089505184 0.038613661 -0.029556086 -0.03590913 -330.23245 0 1110800 -330.23245 -330.23245 -0.003241454 -0.0030831896 -0.0048842539 -0.0017569185 -330.23245 0 1110900 -330.23245 -330.23245 -0.00060206342 -0.0004417351 -0.000629683 -0.00073477216 -330.23245 0 1111000 -330.23245 -330.23245 7.2902672e-08 1.3104809e-07 -8.8830755e-07 9.7596747e-07 -330.23245 0 1111072 -330.23245 -330.23245 2.7897077e-09 5.0273526e-09 4.7875463e-09 -1.4457759e-09 -330.23245 0 Loop time of 0.57997 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 = -330.230253649 -330.232447369 -330.232447369 Force two-norm initial, final = 0.748057 2.12491e-11 Force max component initial, final = 0.681807 6.23198e-12 Final line search alpha, max atom move = 1 6.23198e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49057 | 0.49057 | 0.49057 | 0.0 | 84.58 Neigh | 0.01977 | 0.01977 | 0.01977 | 0.0 | 3.41 Comm | 0.017606 | 0.017606 | 0.017606 | 0.0 | 3.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05121 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1111072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111072 -330.19176 -330.19176 172.55356 -57.738728 123.68437 451.71503 -330.19176 0 1111100 -330.19317 -330.19317 -1.539018 -40.074031 2.9192003 32.537777 -330.19317 0 1111200 -330.19324 -330.19324 -0.442508 1.7637433 -0.72768663 -2.3635806 -330.19324 0 1111300 -330.19324 -330.19324 -0.62675864 -1.7693599 1.0282059 -1.1391219 -330.19324 0 1111400 -330.19324 -330.19324 -0.034654254 0.045909272 0.0073167275 -0.15718876 -330.19324 0 1111488 -330.19324 -330.19324 0.00022185036 -0.0033048924 0.0029410661 0.0010293774 -330.19324 0 Loop time of 0.286455 on 1 procs for 416 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 = -330.191764841 -330.193237828 -330.193237828 Force two-norm initial, final = 0.607203 6.23758e-06 Force max component initial, final = 0.559858 4.09701e-06 Final line search alpha, max atom move = 1 4.09701e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2368 | 0.2368 | 0.2368 | 0.0 | 82.67 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 5.20 Comm | 0.0090103 | 0.0090103 | 0.0090103 | 0.0 | 3.15 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.12 Other | | 0.02531 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1111488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111488 -330.16254 -330.16254 135.2493 -14.061528 87.927406 331.88202 -330.16254 0 1111500 -330.16326 -330.16326 -4.7955902 -2.4997338 5.3378602 -17.224897 -330.16326 0 1111600 -330.16334 -330.16334 -0.53576583 0.46038574 -0.57793773 -1.4897455 -330.16334 0 1111700 -330.16334 -330.16334 0.33838087 0.50270441 0.17059017 0.34184803 -330.16334 0 1111800 -330.16334 -330.16334 0.28230105 0.27399199 0.28128728 0.29162387 -330.16334 0 1111900 -330.16334 -330.16334 0.23721176 0.2440048 0.11312919 0.35450129 -330.16334 0 1112000 -330.16334 -330.16334 0.011787639 0.04139948 0.10794522 -0.11398178 -330.16334 0 1112072 -330.16334 -330.16334 -0.010118992 0.047746376 -0.01389784 -0.064205511 -330.16334 0 Loop time of 0.39575 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162541394 -330.163344492 -330.163344492 Force two-norm initial, final = 0.442563 0.000121287 Force max component initial, final = 0.411389 7.95843e-05 Final line search alpha, max atom move = 1 7.95843e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33183 | 0.33183 | 0.33183 | 0.0 | 83.85 Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 4.05 Comm | 0.012062 | 0.012062 | 0.012062 | 0.0 | 3.05 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.13 Other | | 0.03524 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1112072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112072 -330.14397 -330.14397 84.999201 8.621293 49.575083 196.80123 -330.14397 0 1112100 -330.14425 -330.14425 -1.1292287 -1.9746942 -2.4767706 1.0637788 -330.14425 0 1112200 -330.14426 -330.14426 -1.5967554 -1.3857958 -3.0659755 -0.33849495 -330.14426 0 1112300 -330.14426 -330.14426 -0.8689914 -1.8790752 -0.69313254 -0.0347665 -330.14426 0 1112400 -330.14426 -330.14426 0.10933796 -0.12664669 0.095952543 0.35870803 -330.14426 0 1112500 -330.14426 -330.14426 0.031020613 0.020823079 0.028169127 0.044069632 -330.14426 0 1112600 -330.14426 -330.14426 -0.00060961185 -0.00067709767 -0.00061062608 -0.0005411118 -330.14426 0 1112622 -330.14426 -330.14426 -0.00020144448 6.4143e-05 -0.00019551937 -0.00047295708 -330.14426 0 Loop time of 0.362888 on 1 procs for 550 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 = -330.143969495 -330.144263243 -330.144263243 Force two-norm initial, final = 0.261996 6.4031e-07 Force max component initial, final = 0.243973 5.86316e-07 Final line search alpha, max atom move = 1 5.86316e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30976 | 0.30976 | 0.30976 | 0.0 | 85.36 Neigh | 0.0095949 | 0.0095949 | 0.0095949 | 0.0 | 2.64 Comm | 0.011039 | 0.011039 | 0.011039 | 0.0 | 3.04 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.12 Other | | 0.03195 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1112622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112622 -330.13672 -330.13672 21.866965 2.7615713 10.686031 52.153291 -330.13672 0 1112700 -330.13675 -330.13675 0.48112831 -0.33600633 1.0850822 0.69430901 -330.13675 0 1112800 -330.13675 -330.13675 0.43278406 -0.040815478 -0.042720497 1.3818881 -330.13675 0 1112900 -330.13675 -330.13675 0.36074227 0.52143574 -0.16230031 0.72309139 -330.13675 0 1113000 -330.13675 -330.13675 -0.0052253468 0.013059759 0.028376385 -0.057112185 -330.13675 0 1113100 -330.13675 -330.13675 -0.0046914257 -0.0047966024 -0.0048190892 -0.0044585855 -330.13675 0 1113126 -330.13675 -330.13675 0.0016805245 0.001796839 0.001883764 0.0013609706 -330.13675 0 Loop time of 0.356139 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136715105 -330.136747501 -330.136747501 Force two-norm initial, final = 0.0703192 3.69755e-06 Force max component initial, final = 0.0646584 2.3355e-06 Final line search alpha, max atom move = 1 2.3355e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30585 | 0.30585 | 0.30585 | 0.0 | 85.88 Neigh | 0.00524 | 0.00524 | 0.00524 | 0.0 | 1.47 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 2.97 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.12 Other | | 0.03393 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 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 : 1113126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113126 -330.14093 -330.14093 -45.780224 -16.02382 -27.673139 -93.643713 -330.14093 0 1113200 -330.14101 -330.14101 0.43938011 -0.84786116 3.5953937 -1.4293922 -330.14101 0 1113300 -330.14101 -330.14101 -0.056279028 -0.037584154 0.29298999 -0.42424292 -330.14101 0 1113400 -330.14101 -330.14101 -0.071977548 -0.039531894 -0.071688772 -0.10471198 -330.14101 0 1113500 -330.14101 -330.14101 0.0092483016 -0.15951003 0.23142465 -0.044169713 -330.14101 0 1113600 -330.14101 -330.14101 -0.0040166373 -0.014491436 -0.0058125307 0.0082540546 -330.14101 0 1113700 -330.14101 -330.14101 0.00016967521 0.00089710618 -0.00060229352 0.00021421296 -330.14101 0 1113800 -330.14101 -330.14101 7.2535025e-06 3.5226913e-05 -0.0002133784 0.00019991199 -330.14101 0 1113900 -330.14101 -330.14101 -2.1582432e-07 -2.9558478e-07 -3.0149151e-07 -5.0396656e-08 -330.14101 0 1113954 -330.14101 -330.14101 -3.2168755e-09 1.7995759e-08 5.0987292e-09 -3.2745114e-08 -330.14101 0 Loop time of 0.622989 on 1 procs for 828 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 = -330.140931061 -330.141007249 -330.141007249 Force two-norm initial, final = 0.127902 4.96048e-11 Force max component initial, final = 0.116099 4.05972e-11 Final line search alpha, max atom move = 1 4.05972e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 85.32 Neigh | 0.0082626 | 0.0082626 | 0.0082626 | 0.0 | 1.33 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.99 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.06369 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 22 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 : 1113954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113954 -330.15641 -330.15641 -103.63509 -16.250017 -64.563841 -230.09141 -330.15641 0 1114000 -330.15681 -330.15681 1.3471364 0.9945949 3.7294107 -0.68259638 -330.15681 0 1114100 -330.15682 -330.15682 0.15111376 1.7466548 -0.050385616 -1.2429279 -330.15682 0 1114200 -330.15682 -330.15682 0.31900945 0.12602617 0.28759459 0.54340758 -330.15682 0 1114300 -330.15682 -330.15682 0.08336683 0.048567724 0.059741156 0.14179161 -330.15682 0 1114400 -330.15682 -330.15682 0.032787283 0.043448907 0.03365883 0.021254112 -330.15682 0 1114424 -330.15682 -330.15682 0.016742793 0.021253318 0.010520404 0.018454656 -330.15682 0 Loop time of 0.491979 on 1 procs for 470 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156409011 -330.156818821 -330.156818821 Force two-norm initial, final = 0.308355 3.84793e-05 Force max component initial, final = 0.285256 2.63465e-05 Final line search alpha, max atom move = 1 2.63465e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3966 | 0.3966 | 0.3966 | 0.0 | 80.61 Neigh | 0.017049 | 0.017049 | 0.017049 | 0.0 | 3.47 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 2.34 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.06626 | | | 13.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1114424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114424 -330.18247 -330.18247 -147.75249 9.0747003 -99.147769 -353.18441 -330.18247 0 1114500 -330.18342 -330.18342 1.0475515 -2.1465074 6.9793102 -1.6901482 -330.18342 0 1114600 -330.18344 -330.18344 0.38462005 0.57869852 0.2811993 0.29396232 -330.18344 0 1114700 -330.18344 -330.18344 -0.1003455 -0.12556985 -0.090713977 -0.084752688 -330.18344 0 1114800 -330.18344 -330.18344 0.004049484 0.0065853527 0.0063056842 -0.00074258491 -330.18344 0 1114900 -330.18344 -330.18344 -1.2683459e-07 9.5823387e-09 -5.3697135e-08 -3.3638897e-07 -330.18344 0 1114919 -330.18344 -330.18344 1.5087889e-06 9.5558157e-07 9.7161088e-07 2.5991742e-06 -330.18344 0 Loop time of 0.380289 on 1 procs for 495 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 = -330.182474053 -330.183439135 -330.183439135 Force two-norm initial, final = 0.472 3.64389e-09 Force max component initial, final = 0.437823 3.22216e-09 Final line search alpha, max atom move = 1 3.22216e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31082 | 0.31082 | 0.31082 | 0.0 | 81.73 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 5.85 Comm | 0.011924 | 0.011924 | 0.011924 | 0.0 | 3.14 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.11 Other | | 0.03478 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1114919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114919 -330.21779 -330.21779 -180.25606 50.421333 -129.89765 -461.29186 -330.21779 0 1115000 -330.21943 -330.21943 -5.1170158 -7.7996417 -14.184351 6.6329457 -330.21943 0 1115100 -330.21945 -330.21945 -0.06834828 0.036225121 -0.13538959 -0.10588037 -330.21945 0 1115200 -330.21945 -330.21945 -0.63422535 -0.56890691 -1.232504 -0.1012651 -330.21945 0 1115300 -330.21945 -330.21945 -0.0095555809 -0.0088473573 0.063719633 -0.083539019 -330.21945 0 1115400 -330.21945 -330.21945 0.00023355704 -0.0022273118 0.0047415201 -0.0018135372 -330.21945 0 1115454 -330.21945 -330.21945 -6.6409781e-05 0.0015296329 -0.0014525303 -0.00027633201 -330.21945 0 Loop time of 0.434105 on 1 procs for 535 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 = -330.217789198 -330.219451315 -330.219451315 Force two-norm initial, final = 0.619061 2.93831e-06 Force max component initial, final = 0.571767 1.89548e-06 Final line search alpha, max atom move = 1 1.89548e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34042 | 0.34042 | 0.34042 | 0.0 | 78.42 Neigh | 0.043609 | 0.043609 | 0.043609 | 0.0 | 10.05 Comm | 0.013407 | 0.013407 | 0.013407 | 0.0 | 3.09 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.11 Other | | 0.03612 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1115454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115454 -330.26014 -330.26014 -204.48021 93.474758 -156.55422 -550.36117 -330.26014 0 1115500 -330.26245 -330.26245 -0.16693371 9.1053337 2.4958192 -12.101954 -330.26245 0 1115600 -330.26254 -330.26254 0.072308492 1.1095262 -0.15360989 -0.73899083 -330.26254 0 1115700 -330.26255 -330.26255 1.6607911 2.3927192 1.8213454 0.76830858 -330.26255 0 1115800 -330.26255 -330.26255 0.16106144 0.42946137 0.27865719 -0.22493425 -330.26255 0 1115900 -330.26255 -330.26255 0.0034291762 0.0073299002 -0.0052212641 0.0081788924 -330.26255 0 1116000 -330.26255 -330.26255 8.5273659e-05 -0.00063102088 -0.00045101577 0.0013378576 -330.26255 0 1116083 -330.26255 -330.26255 1.0378636e-05 1.8026455e-05 1.9919307e-05 -6.8098535e-06 -330.26255 0 Loop time of 0.480329 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 = -330.260144303 -330.262545517 -330.262545517 Force two-norm initial, final = 0.74375 5.66651e-08 Force max component initial, final = 0.682067 2.46834e-08 Final line search alpha, max atom move = 1 2.46834e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38729 | 0.38729 | 0.38729 | 0.0 | 80.63 Neigh | 0.032673 | 0.032673 | 0.032673 | 0.0 | 6.80 Comm | 0.015775 | 0.015775 | 0.015775 | 0.0 | 3.28 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.12 Other | | 0.04391 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116083 -330.30637 -330.30637 -222.21985 123.9421 -180.19104 -610.41061 -330.30637 0 1116100 -330.30902 -330.30902 -13.166746 12.751649 -40.420377 -11.831509 -330.30902 0 1116200 -330.30938 -330.30938 -5.9579394 -1.1953212 -5.0953061 -11.583191 -330.30938 0 1116300 -330.30939 -330.30939 -1.5641293 -2.4543591 -2.3457678 0.10773879 -330.30939 0 1116400 -330.30939 -330.30939 -1.4129524 -1.2635783 -0.036064664 -2.9392142 -330.30939 0 1116500 -330.30939 -330.30939 -0.066896602 0.0083012688 -0.055781738 -0.15320934 -330.30939 0 1116600 -330.30939 -330.30939 -0.0026765047 0.015954001 -0.0030069687 -0.020976546 -330.30939 0 1116700 -330.30939 -330.30939 0.00010889845 0.00083687745 -0.00025604797 -0.00025413414 -330.30939 0 1116800 -330.30939 -330.30939 -1.6215828e-06 -1.5530037e-06 -1.5774838e-06 -1.734261e-06 -330.30939 0 1116900 -330.30939 -330.30939 2.4949796e-09 1.0057768e-08 1.6762479e-08 -1.9335308e-08 -330.30939 0 1116927 -330.30939 -330.30939 1.4914984e-08 -2.3464716e-08 2.3929976e-08 4.4279691e-08 -330.30939 0 Loop time of 0.660102 on 1 procs for 844 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 = -330.306365591 -330.309391021 -330.309391021 Force two-norm initial, final = 0.830821 6.90583e-11 Force max component initial, final = 0.75636 5.48759e-11 Final line search alpha, max atom move = 1 5.48759e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54034 | 0.54034 | 0.54034 | 0.0 | 81.86 Neigh | 0.024437 | 0.024437 | 0.024437 | 0.0 | 3.70 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 3.03 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.15 Other | | 0.07418 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116927 -330.35213 -330.35213 -227.73997 138.87028 -199.50455 -622.58563 -330.35213 0 1117000 -330.35537 -330.35537 -2.7617635 -7.2770992 -0.99669778 -0.011493528 -330.35537 0 1117100 -330.35542 -330.35542 1.4624337 2.8953249 1.4825798 0.0093964447 -330.35542 0 1117200 -330.35542 -330.35542 0.59736585 -0.41292216 1.3190178 0.88600193 -330.35542 0 1117300 -330.35542 -330.35542 -0.054654148 -0.052731869 -0.064408756 -0.046821819 -330.35542 0 1117400 -330.35542 -330.35542 0.01687764 0.019204242 0.019376483 0.012052195 -330.35542 0 1117500 -330.35542 -330.35542 0.00029438678 -0.0074119509 0.0046691666 0.0036259447 -330.35542 0 1117600 -330.35542 -330.35542 -0.0030722178 -0.0033236324 -0.0021471118 -0.0037459091 -330.35542 0 1117646 -330.35542 -330.35542 -2.3875697e-07 6.1874319e-05 5.1108227e-05 -0.00011369882 -330.35542 0 Loop time of 0.52361 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 = -330.352134796 -330.355415816 -330.355415816 Force two-norm initial, final = 0.855811 1.76823e-07 Force max component initial, final = 0.771306 1.40884e-07 Final line search alpha, max atom move = 1 1.40884e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43246 | 0.43246 | 0.43246 | 0.0 | 82.59 Neigh | 0.024943 | 0.024943 | 0.024943 | 0.0 | 4.76 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.04901 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1117646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117646 -330.39151 -330.39151 -210.21074 143.06702 -209.80221 -563.89703 -330.39151 0 1117700 -330.39432 -330.39432 -2.0567322 -1.7579957 -8.0682713 3.6560705 -330.39432 0 1117800 -330.39439 -330.39439 1.5805171 3.1053138 8.4530666 -6.8168292 -330.39439 0 1117900 -330.3944 -330.3944 -0.65231501 -0.1484733 -0.68554197 -1.1229298 -330.3944 0 1118000 -330.3944 -330.3944 -0.78292256 -0.60534019 -0.84745645 -0.89597105 -330.3944 0 1118100 -330.3944 -330.3944 0.0015347586 -0.0084732375 -0.0050854969 0.01816301 -330.3944 0 1118200 -330.3944 -330.3944 0.0013032886 0.00097132632 0.0014670933 0.0014714461 -330.3944 0 1118300 -330.3944 -330.3944 0.00082391282 0.0023223704 -2.716377e-05 0.00017653179 -330.3944 0 1118400 -330.3944 -330.3944 1.9651799e-07 -1.2184296e-06 -1.0151488e-06 2.8231323e-06 -330.3944 0 1118500 -330.3944 -330.3944 -1.6909815e-09 1.8216236e-08 3.5785476e-09 -2.6867728e-08 -330.3944 0 1118517 -330.3944 -330.3944 1.1654193e-09 -1.1696547e-09 2.6719616e-09 1.993951e-09 -330.3944 0 Loop time of 0.664373 on 1 procs for 871 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 = -330.391507881 -330.394397429 -330.394397429 Force two-norm initial, final = 0.79146 4.93448e-12 Force max component initial, final = 0.698468 3.30953e-12 Final line search alpha, max atom move = 1 3.30953e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 81.95 Neigh | 0.035361 | 0.035361 | 0.035361 | 0.0 | 5.32 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.21 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06229 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1118517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118517 -330.41685 -330.41685 -157.08722 141.56133 -203.63698 -409.18601 -330.41685 0 1118600 -330.41855 -330.41855 -2.0403299 1.7441572 -12.622312 4.7571651 -330.41855 0 1118700 -330.41859 -330.41859 -0.63741343 0.20111672 -0.66937863 -1.4439784 -330.41859 0 1118800 -330.41859 -330.41859 0.48415058 -1.1699003 0.90485156 1.7175005 -330.41859 0 1118900 -330.41859 -330.41859 -0.0023209612 0.04990948 0.070057022 -0.12692939 -330.41859 0 1119000 -330.41859 -330.41859 2.6672129e-06 -0.0017193097 0.0007103051 0.0010170062 -330.41859 0 1119100 -330.41859 -330.41859 1.6343054e-06 -1.0976656e-05 8.7369445e-06 7.142628e-06 -330.41859 0 1119200 -330.41859 -330.41859 -1.5869978e-08 3.6548578e-08 -3.7793706e-08 -4.6364807e-08 -330.41859 0 1119285 -330.41859 -330.41859 1.1685641e-09 -1.0745241e-09 1.8146634e-09 2.7655532e-09 -330.41859 0 Loop time of 0.610528 on 1 procs for 768 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 = -330.416848085 -330.41859437 -330.41859437 Force two-norm initial, final = 0.611245 1.08684e-11 Force max component initial, final = 0.506747 3.42539e-12 Final line search alpha, max atom move = 1 3.42539e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49229 | 0.49229 | 0.49229 | 0.0 | 80.63 Neigh | 0.04263 | 0.04263 | 0.04263 | 0.0 | 6.98 Comm | 0.019658 | 0.019658 | 0.019658 | 0.0 | 3.22 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.11 Other | | 0.0551 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 117 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 : 1119285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119285 -330.4202 -330.4202 -52.08283 143.28742 -171.69626 -127.83965 -330.4202 0 1119300 -330.4205 -330.4205 -19.146921 -4.9199693 -19.572745 -32.94805 -330.4205 0 1119400 -330.42056 -330.42056 -2.2702579 -3.6946491 -3.8435894 0.72746486 -330.42056 0 1119500 -330.42056 -330.42056 -1.6136191 -0.80901288 -0.44213009 -3.5897143 -330.42056 0 1119600 -330.42056 -330.42056 0.29568884 -0.25967012 1.5372649 -0.39052824 -330.42056 0 1119700 -330.42056 -330.42056 -0.050547799 -0.32010101 0.061885065 0.10657255 -330.42056 0 1119800 -330.42056 -330.42056 -0.020723405 0.072632032 -0.040192457 -0.09460979 -330.42056 0 1119900 -330.42056 -330.42056 -0.042941411 -0.12436872 -0.029265133 0.024809616 -330.42056 0 1120000 -330.42056 -330.42056 0.0039961298 -0.0077261197 -0.012475068 0.032189577 -330.42056 0 1120100 -330.42056 -330.42056 -0.00024907603 -0.00016108259 -0.00033504727 -0.00025109824 -330.42056 0 1120200 -330.42056 -330.42056 -4.7263538e-09 3.1573338e-09 -1.4965783e-08 -2.3706126e-09 -330.42056 0 1120242 -330.42056 -330.42056 -3.4820799e-09 -8.7774556e-09 -4.4049459e-09 2.7361617e-09 -330.42056 0 Loop time of 0.703779 on 1 procs for 957 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 = -330.420198733 -330.420563009 -330.420563009 Force two-norm initial, final = 0.325205 1.79519e-11 Force max component initial, final = 0.212604 1.08655e-11 Final line search alpha, max atom move = 1 1.08655e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59476 | 0.59476 | 0.59476 | 0.0 | 84.51 Neigh | 0.021079 | 0.021079 | 0.021079 | 0.0 | 3.00 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 3.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.06559 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1120242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120242 -330.39505 -330.39505 158.8621 199.93424 -115.44096 392.09301 -330.39505 0 1120300 -330.39648 -330.39648 -5.7263205 -21.086932 11.485315 -7.5773448 -330.39648 0 1120400 -330.39651 -330.39651 1.5990357 2.3493231 0.12567479 2.3221092 -330.39651 0 1120500 -330.39651 -330.39651 1.1629201 0.45420458 1.352414 1.6821418 -330.39651 0 1120600 -330.39652 -330.39652 1.6359302 5.0636903 0.64953847 -0.8054381 -330.39652 0 1120700 -330.39652 -330.39652 -2.5167094 -1.9784268 -4.0422605 -1.529441 -330.39652 0 1120800 -330.39652 -330.39652 -2.2714412e-05 -0.00010984977 0.0002394981 -0.00019779157 -330.39652 0 1120900 -330.39652 -330.39652 5.7584709e-08 -4.6885442e-08 1.943019e-07 2.5337674e-08 -330.39652 0 1120908 -330.39652 -330.39652 -3.0122064e-07 -2.5849007e-07 -2.5374464e-07 -3.9142721e-07 -330.39652 0 Loop time of 0.611275 on 1 procs for 666 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395045984 -330.396517815 -330.396517815 Force two-norm initial, final = 0.582305 1.89013e-09 Force max component initial, final = 0.485487 4.84612e-10 Final line search alpha, max atom move = 1 4.84612e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49293 | 0.49293 | 0.49293 | 0.0 | 80.64 Neigh | 0.050485 | 0.050485 | 0.050485 | 0.0 | 8.26 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 2.70 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05061 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1120908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120908 -330.34066 -330.34066 359.23711 235.74416 -62.096716 904.06387 -330.34066 0 1121000 -330.34664 -330.34664 3.2445873 27.681802 -11.362152 -6.585888 -330.34664 0 1121100 -330.34666 -330.34666 1.6640249 3.0681456 2.2021032 -0.27817403 -330.34666 0 1121200 -330.34666 -330.34666 0.016334695 -0.025821604 0.03672962 0.038096068 -330.34666 0 1121300 -330.34666 -330.34666 -0.038809005 -0.040269254 -0.035236751 -0.040921009 -330.34666 0 1121400 -330.34666 -330.34666 -0.00087918723 -0.00082639042 -0.00076165061 -0.0010495207 -330.34666 0 1121500 -330.34666 -330.34666 -1.9884047e-06 -2.0382242e-06 -1.8537538e-06 -2.0732362e-06 -330.34666 0 1121600 -330.34666 -330.34666 -7.0039238e-08 -9.2041652e-08 -4.4268179e-08 -7.3807884e-08 -330.34666 0 1121697 -330.34666 -330.34666 -7.4249118e-09 -1.1963485e-08 -6.4182737e-09 -3.8929765e-09 -330.34666 0 Loop time of 0.567426 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340658985 -330.34665866 -330.34665866 Force two-norm initial, final = 1.20244 1.9787e-11 Force max component initial, final = 1.11955 1.48192e-11 Final line search alpha, max atom move = 1 1.48192e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46722 | 0.46722 | 0.46722 | 0.0 | 82.34 Neigh | 0.028049 | 0.028049 | 0.028049 | 0.0 | 4.94 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 3.19 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.05324 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1121697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121697 -330.26715 -330.26715 449.66359 190.39226 -15.951556 1174.5501 -330.26715 0 1121700 -330.26843 -330.26843 640.74703 504.66935 543.17615 874.39561 -330.26843 0 1121800 -330.27656 -330.27656 26.213826 18.092017 22.923422 37.626041 -330.27656 0 1121900 -330.27661 -330.27661 2.8510804 9.6812121 1.0096867 -2.1376575 -330.27661 0 1122000 -330.27662 -330.27662 0.14825355 0.13693728 -0.05958195 0.36740533 -330.27662 0 1122100 -330.27662 -330.27662 0.0083259908 0.018314783 0.031386788 -0.024723598 -330.27662 0 1122168 -330.27662 -330.27662 0.0035058138 0.013753203 -0.0069249849 0.0036892235 -330.27662 0 Loop time of 0.347631 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26714984 -330.276615499 -330.276615499 Force two-norm initial, final = 1.53077 1.99397e-05 Force max component initial, final = 1.45488 1.70434e-05 Final line search alpha, max atom move = 1 1.70434e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27145 | 0.27145 | 0.27145 | 0.0 | 78.08 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 9.57 Comm | 0.011764 | 0.011764 | 0.011764 | 0.0 | 3.38 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03065 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 97 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 : 1122168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122168 -330.18326 -330.18326 477.96657 118.46255 16.846046 1298.5911 -330.18326 0 1122200 -330.194 -330.194 -116.20563 -86.633965 -86.243841 -175.7391 -330.194 0 1122300 -330.19436 -330.19436 2.1978736 -8.2647112 8.6426099 6.2157223 -330.19436 0 1122400 -330.19438 -330.19438 -0.28141715 -0.38317867 -0.82613223 0.36505944 -330.19438 0 1122500 -330.19438 -330.19438 -0.35918788 -0.34434483 -0.3810236 -0.3521952 -330.19438 0 1122600 -330.19438 -330.19438 -0.0037834222 -0.0040799968 -0.0039499442 -0.0033203256 -330.19438 0 1122700 -330.19438 -330.19438 -4.0111433e-05 8.5566648e-05 2.7237849e-05 -0.0002331388 -330.19438 0 1122707 -330.19438 -330.19438 -4.5140373e-05 -2.3241907e-05 -0.00017635839 6.4179181e-05 -330.19438 0 Loop time of 0.426463 on 1 procs for 539 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 = -330.183257311 -330.194376525 -330.194376525 Force two-norm initial, final = 1.67857 2.40005e-07 Force max component initial, final = 1.60903 2.18599e-07 Final line search alpha, max atom move = 1 2.18599e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32894 | 0.32894 | 0.32894 | 0.0 | 77.13 Neigh | 0.044424 | 0.044424 | 0.044424 | 0.0 | 10.42 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 3.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.03782 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122707 -330.09582 -330.09582 471.6602 47.959958 35.334256 1331.6864 -330.09582 0 1122800 -330.10706 -330.10706 -4.4346326 -6.6677797 -5.572642 -1.0634763 -330.10706 0 1122900 -330.10713 -330.10713 5.0393161 11.416395 2.1409399 1.5606134 -330.10713 0 1123000 -330.10714 -330.10714 -0.061998923 -0.16908848 0.0088607865 -0.025769075 -330.10714 0 1123100 -330.10714 -330.10714 -0.040820106 -0.033234233 -0.053885117 -0.035340969 -330.10714 0 1123200 -330.10714 -330.10714 -0.001282194 -0.002000714 0.0017592975 -0.0036051657 -330.10714 0 1123300 -330.10714 -330.10714 -3.0214919e-07 2.9489741e-05 8.0883773e-05 -0.00011127996 -330.10714 0 1123352 -330.10714 -330.10714 1.0994506e-06 9.7638859e-07 1.1616077e-06 1.1603555e-06 -330.10714 0 Loop time of 0.455457 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 = -330.095823454 -330.107135202 -330.107135202 Force two-norm initial, final = 1.71542 3.17171e-09 Force max component initial, final = 1.65059 1.44026e-09 Final line search alpha, max atom move = 1 1.44026e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36834 | 0.36834 | 0.36834 | 0.0 | 80.87 Neigh | 0.031232 | 0.031232 | 0.031232 | 0.0 | 6.86 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.27 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.12 Other | | 0.04034 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123352 -330.01016 -330.01016 450.1174 -1.0174192 46.255046 1305.1146 -330.01016 0 1123400 -330.02051 -330.02051 27.240554 11.148972 22.566011 48.006679 -330.02051 0 1123500 -330.0207 -330.0207 -5.4148498 -2.5068773 -4.0092985 -9.7283736 -330.0207 0 1123600 -330.0207 -330.0207 2.1660757 4.2790379 1.6952203 0.523969 -330.0207 0 1123700 -330.0207 -330.0207 0.3520248 0.38662537 0.98682923 -0.31738021 -330.0207 0 1123800 -330.0207 -330.0207 -0.088698344 -0.10271472 -0.0774063 -0.085974015 -330.0207 0 1123842 -330.0207 -330.0207 0.00029953587 -0.0087709577 0.013308378 -0.0036388128 -330.0207 0 Loop time of 0.391031 on 1 procs for 490 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 = -330.010164569 -330.020699393 -330.020699393 Force two-norm initial, final = 1.67932 2.27984e-05 Force max component initial, final = 1.61821 1.65062e-05 Final line search alpha, max atom move = 1 1.65062e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31554 | 0.31554 | 0.31554 | 0.0 | 80.69 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 7.46 Comm | 0.012301 | 0.012301 | 0.012301 | 0.0 | 3.15 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.12 Other | | 0.03348 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1123842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123842 -329.93049 -329.93049 421.14969 -23.129096 53.14086 1233.4373 -329.93049 0 1123900 -329.93951 -329.93951 4.9919144 25.350137 24.9246 -35.298994 -329.93951 0 1124000 -329.93964 -329.93964 -0.59902205 -0.51458316 0.017314562 -1.2997976 -329.93964 0 1124100 -329.93964 -329.93964 2.0546699 1.7448485 1.9716855 2.4474759 -329.93964 0 1124200 -329.93964 -329.93964 0.015096145 -0.31936215 0.38177273 -0.01712214 -329.93964 0 1124300 -329.93964 -329.93964 0.0042408814 -0.021513755 -0.0086331938 0.042869593 -329.93964 0 1124400 -329.93964 -329.93964 0.0070568115 0.0085347738 0.0064952798 0.0061403811 -329.93964 0 1124500 -329.93964 -329.93964 6.5174532e-05 4.9244568e-05 8.551742e-05 6.0761607e-05 -329.93964 0 1124600 -329.93964 -329.93964 9.7752363e-08 4.9810666e-08 4.8582657e-08 1.9486377e-07 -329.93964 0 1124700 -329.93964 -329.93964 1.3717434e-08 4.6246313e-09 -3.3379848e-10 3.6861468e-08 -329.93964 0 1124701 -329.93964 -329.93964 -1.7389869e-08 -2.2714494e-08 -1.8346582e-08 -1.1108532e-08 -329.93964 0 Loop time of 0.598 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.930488652 -329.939641242 -329.939641242 Force two-norm initial, final = 1.58647 4.77241e-11 Force max component initial, final = 1.52986 2.81889e-11 Final line search alpha, max atom move = 1 2.81889e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49452 | 0.49452 | 0.49452 | 0.0 | 82.70 Neigh | 0.031268 | 0.031268 | 0.031268 | 0.0 | 5.23 Comm | 0.018509 | 0.018509 | 0.018509 | 0.0 | 3.10 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.12 Other | | 0.05285 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1124701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124701 -329.96451 -329.96451 -119.83888 -41.824149 35.261303 -352.95378 -329.96451 0 1124800 -329.96531 -329.96531 -1.9242775 4.88282 -11.483807 0.82815405 -329.96531 0 1124900 -329.96532 -329.96532 -0.046524758 0.015260291 0.13525695 -0.29009152 -329.96532 0 1125000 -329.96532 -329.96532 -0.024563682 -0.050716595 -0.017744515 -0.0052299367 -329.96532 0 1125100 -329.96532 -329.96532 -0.0065089776 0.10362723 -0.099915311 -0.023238848 -329.96532 0 1125200 -329.96532 -329.96532 -0.00025009914 -0.00011907349 0.000617285 -0.0012485089 -329.96532 0 1125300 -329.96532 -329.96532 -1.1733926e-05 -9.8403022e-06 -1.1461993e-05 -1.3899484e-05 -329.96532 0 1125397 -329.96532 -329.96532 -2.9720674e-08 -2.6381287e-08 -3.4390452e-08 -2.8390284e-08 -329.96532 0 Loop time of 0.446923 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964510132 -329.965315095 -329.965315095 Force two-norm initial, final = 0.457421 7.40071e-11 Force max component initial, final = 0.437925 4.26625e-11 Final line search alpha, max atom move = 1 4.26625e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37846 | 0.37846 | 0.37846 | 0.0 | 84.68 Neigh | 0.013879 | 0.013879 | 0.013879 | 0.0 | 3.11 Comm | 0.013605 | 0.013605 | 0.013605 | 0.0 | 3.04 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.04033 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1125397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125397 -329.88608 -329.88608 370.48958 -42.437649 52.925847 1100.9806 -329.88608 0 1125400 -329.88714 -329.88714 508.18661 416.36934 356.01959 752.1709 -329.88714 0 1125500 -329.89326 -329.89326 2.7654417 3.3866542 5.5236964 -0.6140256 -329.89326 0 1125600 -329.89329 -329.89329 -0.16964575 -0.31161891 0.16857021 -0.36588856 -329.89329 0 1125700 -329.89329 -329.89329 0.30949579 0.45621755 0.068936905 0.40333292 -329.89329 0 1125800 -329.89329 -329.89329 -0.081719355 -0.057274159 -0.14187291 -0.04601099 -329.89329 0 1125900 -329.89329 -329.89329 -0.00034087114 -0.00044226283 0.00018950283 -0.00076985341 -329.89329 0 1126000 -329.89329 -329.89329 -0.00010290168 -4.4489963e-05 -6.4121295e-05 -0.00020009377 -329.89329 0 1126100 -329.89329 -329.89329 -6.2435253e-08 1.2232924e-07 -7.8152354e-08 -2.3148265e-07 -329.89329 0 1126164 -329.89329 -329.89329 2.6099887e-09 -3.4837467e-09 -1.2822529e-10 1.1441938e-08 -329.89329 0 Loop time of 0.53661 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886084773 -329.893290427 -329.893290427 Force two-norm initial, final = 1.41646 4.7508e-11 Force max component initial, final = 1.36589 1.431e-11 Final line search alpha, max atom move = 1 1.431e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43993 | 0.43993 | 0.43993 | 0.0 | 81.98 Neigh | 0.029753 | 0.029753 | 0.029753 | 0.0 | 5.54 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 3.20 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.12 Other | | 0.04896 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126164 -329.82549 -329.82549 320.31759 -50.077227 44.948062 966.08195 -329.82549 0 1126200 -329.83069 -329.83069 -3.1626422 -12.798967 1.4314572 1.8795835 -329.83069 0 1126300 -329.83093 -329.83093 1.0196975 0.61997012 1.8349198 0.6042027 -329.83093 0 1126400 -329.83093 -329.83093 2.1523319 1.2957148 1.3460675 3.8152135 -329.83093 0 1126500 -329.83093 -329.83093 0.78334098 1.1118889 1.3931236 -0.15498964 -329.83093 0 1126600 -329.83093 -329.83093 0.0420668 0.057949675 -0.019710697 0.087961423 -329.83093 0 1126700 -329.83093 -329.83093 -0.0009715195 -0.0089575518 0.0015153518 0.0045276415 -329.83093 0 1126800 -329.83093 -329.83093 7.1644123e-05 0.00018862358 0.0002662959 -0.00023998712 -329.83093 0 1126859 -329.83093 -329.83093 -9.8105634e-06 8.8227405e-07 -0.00015977894 0.00012946497 -329.83093 0 Loop time of 0.564546 on 1 procs for 695 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 = -329.825488955 -329.830933489 -329.830933489 Force two-norm initial, final = 1.24274 2.57671e-07 Force max component initial, final = 1.1989 1.98333e-07 Final line search alpha, max atom move = 1 1.98333e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46432 | 0.46432 | 0.46432 | 0.0 | 82.25 Neigh | 0.028624 | 0.028624 | 0.028624 | 0.0 | 5.07 Comm | 0.015456 | 0.015456 | 0.015456 | 0.0 | 2.74 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.05544 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1126859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126859 -329.77496 -329.77496 260.10043 -60.612926 32.637778 808.27645 -329.77496 0 1126900 -329.77859 -329.77859 1.1073468 -18.548223 3.553377 18.316886 -329.77859 0 1127000 -329.77872 -329.77872 0.38751458 0.62574329 -0.51969315 1.0564936 -329.77872 0 1127100 -329.77872 -329.77872 0.90468669 1.907079 1.0074908 -0.2005097 -329.77872 0 1127200 -329.77872 -329.77872 1.3090765 1.8164402 1.8867763 0.224013 -329.77872 0 1127300 -329.77872 -329.77872 -0.056529199 -0.062993444 -0.056719318 -0.049874837 -329.77872 0 1127400 -329.77872 -329.77872 -0.00099508883 -0.0034111758 -0.0034819399 0.0039078492 -329.77872 0 1127497 -329.77872 -329.77872 5.5056063e-07 -7.8496269e-06 3.8399993e-06 5.6613095e-06 -329.77872 0 Loop time of 0.443226 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 = -329.774959666 -329.778724324 -329.778724324 Force two-norm initial, final = 1.04047 1.45106e-08 Force max component initial, final = 1.00333 9.74727e-09 Final line search alpha, max atom move = 1 9.74727e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36553 | 0.36553 | 0.36553 | 0.0 | 82.47 Neigh | 0.023133 | 0.023133 | 0.023133 | 0.0 | 5.22 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 3.19 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.11 Other | | 0.03985 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1127497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127497 -329.73419 -329.73419 201.95531 -58.366802 21.772463 642.46028 -329.73419 0 1127500 -329.73454 -329.73454 266.26269 210.76295 176.95806 411.06704 -329.73454 0 1127600 -329.73655 -329.73655 0.074352797 4.7346145 -0.37337979 -4.1381764 -329.73655 0 1127700 -329.73656 -329.73656 0.19929528 -0.42192812 0.37250602 0.64730793 -329.73656 0 1127800 -329.73656 -329.73656 0.040025572 0.040154697 -0.0018187268 0.081740747 -329.73656 0 1127900 -329.73656 -329.73656 3.3421047e-05 3.471319e-05 6.8514455e-05 -2.9645027e-06 -329.73656 0 1127945 -329.73656 -329.73656 1.1135489e-05 9.6071517e-05 -6.9693578e-05 7.0285284e-06 -329.73656 0 Loop time of 0.327186 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.734188526 -329.736556694 -329.736556694 Force two-norm initial, final = 0.827689 1.48458e-07 Force max component initial, final = 0.797676 1.19314e-07 Final line search alpha, max atom move = 1 1.19314e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26276 | 0.26276 | 0.26276 | 0.0 | 80.31 Neigh | 0.023883 | 0.023883 | 0.023883 | 0.0 | 7.30 Comm | 0.010874 | 0.010874 | 0.010874 | 0.0 | 3.32 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.12 Other | | 0.02921 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 67 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 : 1127945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127945 -329.7032 -329.7032 152.37089 -34.601232 14.142688 477.57121 -329.7032 0 1128000 -329.70447 -329.70447 -5.2920208 -5.1612239 -8.9253359 -1.7895027 -329.70447 0 1128100 -329.70451 -329.70451 3.037721 0.64651602 4.4941306 3.9725163 -329.70451 0 1128200 -329.70451 -329.70451 0.99276505 0.72999321 1.2818478 0.96645411 -329.70451 0 1128300 -329.70451 -329.70451 -0.28280818 -0.30714597 -0.27022239 -0.27105618 -329.70451 0 1128400 -329.70451 -329.70451 0.038045151 0.01495994 -0.020373429 0.11954894 -329.70451 0 1128500 -329.70451 -329.70451 0.035246535 -0.021344381 0.11143057 0.015653417 -329.70451 0 1128600 -329.70451 -329.70451 0.050884836 0.056321209 0.026084347 0.070248954 -329.70451 0 1128700 -329.70451 -329.70451 -0.0031536372 -0.031052617 -0.0011626742 0.02275438 -329.70451 0 1128728 -329.70451 -329.70451 -0.0063094178 0.01357132 -0.0026758964 -0.029823677 -329.70451 0 Loop time of 0.565833 on 1 procs for 783 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 = -329.703195408 -329.704511036 -329.704511036 Force two-norm initial, final = 0.614371 4.10753e-05 Force max component initial, final = 0.593053 3.70333e-05 Final line search alpha, max atom move = 1 3.70333e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46958 | 0.46958 | 0.46958 | 0.0 | 82.99 Neigh | 0.025638 | 0.025638 | 0.025638 | 0.0 | 4.53 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 3.14 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.13 Other | | 0.05202 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 79 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 : 1128728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128728 -329.68254 -329.68254 107.04262 -1.229237 8.6042482 313.75285 -329.68254 0 1128800 -329.68311 -329.68311 -5.4249906 -1.9143883 -7.279543 -7.0810406 -329.68311 0 1128900 -329.68312 -329.68312 1.029782 0.22641183 2.2298946 0.63303949 -329.68312 0 1129000 -329.68312 -329.68312 0.24383783 0.85315154 -0.064478495 -0.057159562 -329.68312 0 1129100 -329.68312 -329.68312 0.010287292 -0.12953001 0.26110457 -0.10071269 -329.68312 0 1129200 -329.68312 -329.68312 -0.005007146 -0.00586313 -0.0014614074 -0.0076969007 -329.68312 0 1129278 -329.68312 -329.68312 -0.00074308092 -0.00037961165 -0.0011806102 -0.0006690209 -329.68312 0 Loop time of 0.384854 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682537969 -329.683118491 -329.683118491 Force two-norm initial, final = 0.402833 1.76506e-06 Force max component initial, final = 0.389673 1.46645e-06 Final line search alpha, max atom move = 1 1.46645e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3222 | 0.3222 | 0.3222 | 0.0 | 83.72 Neigh | 0.014532 | 0.014532 | 0.014532 | 0.0 | 3.78 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 3.11 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.13 Other | | 0.03556 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1129278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129278 -329.67293 -329.67293 53.76958 12.39481 3.6376586 145.27627 -329.67293 0 1129300 -329.67306 -329.67306 -14.726738 -27.007608 -5.6516507 -11.520956 -329.67306 0 1129400 -329.67307 -329.67307 0.30514421 0.32368715 0.21070742 0.38103807 -329.67307 0 1129500 -329.67307 -329.67307 0.7712344 -0.055057293 1.3544813 1.0142792 -329.67307 0 1129600 -329.67307 -329.67307 0.17976619 0.32567833 -0.024868107 0.23848835 -329.67307 0 1129700 -329.67307 -329.67307 0.038693812 0.06536575 -0.15314797 0.20386366 -329.67307 0 1129800 -329.67307 -329.67307 0.0082071038 -0.0089220317 0.0055925157 0.027950827 -329.67307 0 1129876 -329.67307 -329.67307 0.0092775896 -0.0046208005 0.011577822 0.020875747 -329.67307 0 Loop time of 0.410555 on 1 procs for 598 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 = -329.672931601 -329.673069161 -329.673069161 Force two-norm initial, final = 0.187715 3.1661e-05 Force max component initial, final = 0.180447 2.59296e-05 Final line search alpha, max atom move = 1 2.59296e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35044 | 0.35044 | 0.35044 | 0.0 | 85.36 Neigh | 0.0086591 | 0.0086591 | 0.0086591 | 0.0 | 2.11 Comm | 0.012354 | 0.012354 | 0.012354 | 0.0 | 3.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.03848 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1129876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129876 -329.67472 -329.67472 -10.164569 -1.9507016 -1.1835156 -27.359491 -329.67472 0 1129900 -329.67473 -329.67473 0.15899547 5.6408939 -0.8142396 -4.3496678 -329.67473 0 1130000 -329.67473 -329.67473 -1.4593953 -0.54650009 -2.0142915 -1.8173944 -329.67473 0 1130100 -329.67473 -329.67473 -0.33883124 -0.44805306 -0.40994898 -0.15849168 -329.67473 0 1130200 -329.67473 -329.67473 -0.1631092 -0.19064594 -0.19061246 -0.1080692 -329.67473 0 1130300 -329.67473 -329.67473 4.0830033e-05 -0.00073695816 0.00090531808 -4.5869817e-05 -329.67473 0 1130323 -329.67473 -329.67473 -2.2703176e-07 -1.1257629e-05 7.576468e-06 3.0000657e-06 -329.67473 0 Loop time of 0.304473 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.674715397 -329.674733473 -329.674733473 Force two-norm initial, final = 0.0384082 4.45494e-08 Force max component initial, final = 0.0339847 1.39836e-08 Final line search alpha, max atom move = 1 1.39836e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26259 | 0.26259 | 0.26259 | 0.0 | 86.24 Neigh | 0.0040019 | 0.0040019 | 0.0040019 | 0.0 | 1.31 Comm | 0.0089586 | 0.0089586 | 0.0089586 | 0.0 | 2.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.13 Other | | 0.02846 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1130323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130323 -329.68778 -329.68778 -69.510041 -10.874534 -5.5030672 -192.15252 -329.68778 0 1130400 -329.68802 -329.68802 -0.32118873 -0.69731678 -0.0048917094 -0.26135769 -329.68802 0 1130500 -329.68802 -329.68802 -1.2700306 -1.6371727 -0.83552234 -1.3373967 -329.68802 0 1130600 -329.68802 -329.68802 0.0031646538 0.0040654236 -0.00045766875 0.0058862067 -329.68802 0 1130700 -329.68802 -329.68802 7.7743418e-05 0.00068143416 0.00058922993 -0.0010374338 -329.68802 0 1130728 -329.68802 -329.68802 1.8496063e-06 1.6929844e-05 -1.514137e-06 -9.8668877e-06 -329.68802 0 Loop time of 0.28285 on 1 procs for 405 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 = -329.687784361 -329.688020538 -329.688020538 Force two-norm initial, final = 0.247412 2.31918e-07 Force max component initial, final = 0.238681 8.31251e-08 Final line search alpha, max atom move = 1 8.31251e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23874 | 0.23874 | 0.23874 | 0.0 | 84.41 Neigh | 0.0090213 | 0.0090213 | 0.0090213 | 0.0 | 3.19 Comm | 0.0086012 | 0.0086012 | 0.0086012 | 0.0 | 3.04 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.12 Other | | 0.02606 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1130728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130728 -329.71166 -329.71166 -113.81214 9.3705912 -9.1541089 -341.6529 -329.71166 0 1130800 -329.71238 -329.71238 2.9918082 4.6226776 -3.0350334 7.3877804 -329.71238 0 1130900 -329.71239 -329.71239 0.01758671 -0.059184906 0.18028478 -0.068339743 -329.71239 0 1131000 -329.71239 -329.71239 0.38202706 0.53243299 0.24728813 0.36636006 -329.71239 0 1131100 -329.71239 -329.71239 -0.0047735919 -0.47038372 0.20680962 0.24925333 -329.71239 0 1131200 -329.71239 -329.71239 0.0027909246 0.0027902823 0.0030586336 0.002523858 -329.71239 0 1131229 -329.71239 -329.71239 -0.00015954396 -0.0032323373 0.00029900447 0.002454701 -329.71239 0 Loop time of 0.38227 on 1 procs for 501 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 = -329.711659492 -329.712394845 -329.712394845 Force two-norm initial, final = 0.438922 5.0766e-06 Force max component initial, final = 0.424355 4.01426e-06 Final line search alpha, max atom move = 1 4.01426e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31751 | 0.31751 | 0.31751 | 0.0 | 83.06 Neigh | 0.016494 | 0.016494 | 0.016494 | 0.0 | 4.31 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 3.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03585 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1131229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131229 -329.74567 -329.74567 -151.87534 39.783777 -13.137349 -482.27245 -329.74567 0 1131300 -329.74715 -329.74715 6.1024021 7.4815103 6.440759 4.3849369 -329.74715 0 1131400 -329.74716 -329.74716 -0.19137765 -1.5149833 -0.13470711 1.0755574 -329.74716 0 1131500 -329.74716 -329.74716 -0.089103022 -0.16328228 0.02602485 -0.13005164 -329.74716 0 1131600 -329.74716 -329.74716 -0.019881759 0.06747439 -0.021375876 -0.10574379 -329.74716 0 1131700 -329.74716 -329.74716 -0.00089104256 0.00083535348 0.008299685 -0.011808166 -329.74716 0 1131800 -329.74716 -329.74716 0.0032370487 0.0062277182 0.0018506185 0.0016328094 -329.74716 0 1131900 -329.74716 -329.74716 0.00015552149 -6.5097209e-05 0.00012777609 0.00040388558 -329.74716 0 1131905 -329.74716 -329.74716 -1.8676288e-05 0.00030668723 4.3796092e-05 -0.00040651218 -329.74716 0 Loop time of 0.501369 on 1 procs for 676 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745671653 -329.747161057 -329.747161057 Force two-norm initial, final = 0.621143 6.38075e-07 Force max component initial, final = 0.598951 5.04894e-07 Final line search alpha, max atom move = 1 5.04894e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41339 | 0.41339 | 0.41339 | 0.0 | 82.45 Neigh | 0.026077 | 0.026077 | 0.026077 | 0.0 | 5.20 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 3.16 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.12 Other | | 0.04536 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1131905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131905 -329.78949 -329.78949 -196.317 53.445235 -19.442417 -622.95382 -329.78949 0 1132000 -329.792 -329.792 -0.46613477 0.056055676 5.7092529 -7.1637128 -329.792 0 1132100 -329.79203 -329.79203 -1.5200984 1.3404359 -1.2854923 -4.6152389 -329.79203 0 1132200 -329.79203 -329.79203 0.046837162 0.050805277 0.057735045 0.031971164 -329.79203 0 1132300 -329.79203 -329.79203 -6.0460286e-05 -0.028370917 -0.006260001 0.034449537 -329.79203 0 1132400 -329.79203 -329.79203 -1.8588721e-06 -2.116664e-05 -1.9536187e-05 3.512621e-05 -329.79203 0 1132500 -329.79203 -329.79203 -2.9361802e-09 2.3831737e-09 9.63485e-09 -2.0826564e-08 -329.79203 0 1132600 -329.79203 -329.79203 -6.4171553e-10 1.2474362e-08 -7.3324327e-09 -7.0670755e-09 -329.79203 0 1132616 -329.79203 -329.79203 -3.4942517e-09 -2.635401e-09 -3.7527545e-09 -4.0945996e-09 -329.79203 0 Loop time of 0.498581 on 1 procs for 711 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 = -329.789490773 -329.792029962 -329.792029962 Force two-norm initial, final = 0.802352 8.23162e-12 Force max component initial, final = 0.77356 5.08498e-12 Final line search alpha, max atom move = 1 5.08498e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 80.43 Neigh | 0.039401 | 0.039401 | 0.039401 | 0.0 | 7.90 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 3.16 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04168 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1132616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132616 -329.8434 -329.8434 -249.46082 45.328627 -29.242163 -764.46892 -329.8434 0 1132700 -329.84729 -329.84729 2.0122016 3.7413002 -1.2360653 3.5313699 -329.84729 0 1132800 -329.84731 -329.84731 0.91848704 0.52408965 0.83815779 1.3932137 -329.84731 0 1132900 -329.84731 -329.84731 -0.10572102 0.30353502 -0.62307411 0.0023760356 -329.84731 0 1133000 -329.84731 -329.84731 0.035018942 -0.28897355 0.073008402 0.32102197 -329.84731 0 1133100 -329.84731 -329.84731 0.041395973 0.095069272 0.038362327 -0.0092436797 -329.84731 0 1133143 -329.84731 -329.84731 -0.026467262 -0.027314068 -0.047368852 -0.0047188667 -329.84731 0 Loop time of 0.354822 on 1 procs for 527 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 = -329.843397042 -329.847311769 -329.847311769 Force two-norm initial, final = 0.982725 9.1507e-05 Force max component initial, final = 0.949114 5.87965e-05 Final line search alpha, max atom move = 1 5.87965e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28972 | 0.28972 | 0.28972 | 0.0 | 81.65 Neigh | 0.023717 | 0.023717 | 0.023717 | 0.0 | 6.68 Comm | 0.011052 | 0.011052 | 0.011052 | 0.0 | 3.11 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.11 Other | | 0.02984 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1133143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133143 -329.90795 -329.90795 -302.47819 29.146764 -40.327501 -896.25383 -329.90795 0 1133200 -329.91338 -329.91338 -47.953206 -54.994213 -1.8205719 -87.044833 -329.91338 0 1133300 -329.91347 -329.91347 -2.5181611 -0.081335069 -5.3111272 -2.1620211 -329.91347 0 1133400 -329.91347 -329.91347 -0.35298952 -0.75140657 0.89722173 -1.2047837 -329.91347 0 1133500 -329.91347 -329.91347 -0.10336652 0.73856392 -1.7283565 0.67969304 -329.91347 0 1133600 -329.91348 -329.91348 0.038188655 0.024904017 0.04027139 0.049390558 -329.91348 0 1133700 -329.91348 -329.91348 0.00040474395 0.00093309402 0.00054202093 -0.00026088309 -329.91348 0 1133773 -329.91348 -329.91348 -0.00019019724 -0.00013615461 -0.00052275471 8.8317613e-05 -329.91348 0 Loop time of 0.434806 on 1 procs for 630 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 = -329.907948705 -329.913475202 -329.913475202 Force two-norm initial, final = 1.15095 7.25523e-07 Force max component initial, final = 1.11247 6.48682e-07 Final line search alpha, max atom move = 1 6.48682e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35043 | 0.35043 | 0.35043 | 0.0 | 80.59 Neigh | 0.033726 | 0.033726 | 0.033726 | 0.0 | 7.76 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.17 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.11 Other | | 0.0363 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1133773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133773 -329.98296 -329.98296 -340.57791 22.560977 -46.755586 -997.53913 -329.98296 0 1133800 -329.98961 -329.98961 -1.4897031 -12.169064 2.2328708 5.4670835 -329.98961 0 1133900 -329.99004 -329.99004 -2.6481415 -3.4425343 -0.05181535 -4.4500749 -329.99004 0 1134000 -329.99004 -329.99004 -1.322521 -0.85751088 -2.7149131 -0.39513911 -329.99004 0 1134100 -329.99004 -329.99004 -0.56729727 -0.55134197 -0.32560336 -0.82494647 -329.99004 0 1134200 -329.99004 -329.99004 -1.1593597 -1.0469162 -1.3170386 -1.1141242 -329.99004 0 1134300 -329.99004 -329.99004 0.0002086082 -0.00090488765 0.00041265398 0.0011180583 -329.99004 0 1134400 -329.99004 -329.99004 -1.3003698e-05 8.5065696e-06 8.3389573e-07 -4.8351559e-05 -329.99004 0 1134500 -329.99004 -329.99004 6.2301877e-08 -2.3114805e-06 -2.6056305e-06 5.1040166e-06 -329.99004 0 1134600 -329.99004 -329.99004 3.5817337e-09 3.8698161e-09 1.0378161e-09 5.8375688e-09 -329.99004 0 1134627 -329.99004 -329.99004 -1.6089737e-09 -2.3676987e-09 -3.6974723e-09 1.2382499e-09 -329.99004 0 Loop time of 0.586183 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 = -329.982955381 -329.990040231 -329.990040231 Force two-norm initial, final = 1.28136 6.28965e-12 Force max component initial, final = 1.23783 4.58674e-12 Final line search alpha, max atom move = 1 4.58674e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48978 | 0.48978 | 0.48978 | 0.0 | 83.55 Neigh | 0.026213 | 0.026213 | 0.026213 | 0.0 | 4.47 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 3.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.12 Other | | 0.05143 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134627 -330.06624 -330.06624 -358.02267 23.447125 -46.296666 -1051.2185 -330.06624 0 1134700 -330.07443 -330.07443 -38.667881 -60.443576 -42.763932 -12.796134 -330.07443 0 1134800 -330.07449 -330.07449 -1.5777616 -3.7023447 -0.24983789 -0.78110227 -330.07449 0 1134900 -330.0745 -330.0745 -1.5426756 0.61727744 -2.6851604 -2.5601439 -330.0745 0 1135000 -330.0745 -330.0745 -1.1201922 -1.3254396 -1.0563495 -0.97878739 -330.0745 0 1135100 -330.0745 -330.0745 -0.0091068036 -0.069282423 0.10159343 -0.059631422 -330.0745 0 1135200 -330.0745 -330.0745 -0.012520083 -0.01158142 -0.014459777 -0.01151905 -330.0745 0 1135300 -330.0745 -330.0745 -0.00011340037 -8.92516e-05 -0.00020264489 -4.8304609e-05 -330.0745 0 1135400 -330.0745 -330.0745 -2.8640204e-07 -9.2940958e-07 3.1929193e-07 -2.4908848e-07 -330.0745 0 1135404 -330.0745 -330.0745 -3.7370446e-07 -3.3094143e-07 -3.3701521e-07 -4.5315674e-07 -330.0745 0 Loop time of 0.530997 on 1 procs for 777 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 = -330.066236968 -330.074497457 -330.074497457 Force two-norm initial, final = 1.3518 8.12435e-10 Force max component initial, final = 1.30403 5.6225e-10 Final line search alpha, max atom move = 1 5.6225e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43383 | 0.43383 | 0.43383 | 0.0 | 81.70 Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 6.62 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.04496 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135404 -330.15344 -330.15344 -362.04038 10.864943 -42.20738 -1054.7787 -330.15344 0 1135500 -330.16225 -330.16225 -78.649683 -135.15147 -108.77405 7.9764692 -330.16225 0 1135600 -330.16231 -330.16231 -1.4211804 -1.1815187 -1.0580739 -2.0239487 -330.16231 0 1135700 -330.16231 -330.16231 -0.24961503 -0.64710163 -0.32843271 0.22668925 -330.16231 0 1135800 -330.16231 -330.16231 -0.036463841 -0.014498746 0.030661795 -0.12555457 -330.16231 0 1135877 -330.16231 -330.16231 0.00030585586 0.00037136392 0.00025051804 0.00029568561 -330.16231 0 Loop time of 0.340048 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153444954 -330.162313969 -330.162313969 Force two-norm initial, final = 1.35834 1.50023e-06 Force max component initial, final = 1.30802 4.60265e-07 Final line search alpha, max atom move = 1 4.60265e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26858 | 0.26858 | 0.26858 | 0.0 | 78.98 Neigh | 0.032058 | 0.032058 | 0.032058 | 0.0 | 9.43 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 3.26 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.10 Other | | 0.0279 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135877 -330.23883 -330.23883 -356.30473 -25.186558 -35.550519 -1008.1771 -330.23883 0 1135900 -330.24697 -330.24697 -32.149038 -70.571638 51.830448 -77.705923 -330.24697 0 1136000 -330.24756 -330.24756 -7.8048424 -8.1258844 -2.2170766 -13.071566 -330.24756 0 1136100 -330.24757 -330.24757 -1.1886621 0.1278111 -1.6394389 -2.0543585 -330.24757 0 1136200 -330.24757 -330.24757 -1.2683799 0.092892111 -1.6769326 -2.2210993 -330.24757 0 1136300 -330.24757 -330.24757 0.034379595 -0.38012392 0.0067698197 0.47649289 -330.24757 0 1136400 -330.24757 -330.24757 0.055409187 0.061758507 -0.0005584775 0.10502753 -330.24757 0 1136500 -330.24757 -330.24757 0.11444314 0.044276638 0.13381502 0.16523776 -330.24757 0 1136600 -330.24757 -330.24757 0.0001506146 0.016673916 0.011841439 -0.028063511 -330.24757 0 1136700 -330.24757 -330.24757 -6.3279133e-06 -3.6642297e-07 2.7545986e-06 -2.1371916e-05 -330.24757 0 1136800 -330.24757 -330.24757 -4.9574689e-09 -3.4044359e-08 -1.0383617e-07 1.2300812e-07 -330.24757 0 1136886 -330.24757 -330.24757 2.5552644e-09 1.7238104e-09 3.9307078e-09 2.011275e-09 -330.24757 0 Loop time of 0.754392 on 1 procs for 1009 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.238827298 -330.247572448 -330.247572448 Force two-norm initial, final = 1.3008 6.95422e-12 Force max component initial, final = 1.24984 4.87146e-12 Final line search alpha, max atom move = 1 4.87146e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61899 | 0.61899 | 0.61899 | 0.0 | 82.05 Neigh | 0.042697 | 0.042697 | 0.042697 | 0.0 | 5.66 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 3.11 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.06814 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1136886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136886 -330.31569 -330.31569 -330.93373 -73.933584 -21.69358 -897.17403 -330.31569 0 1136900 -330.32246 -330.32246 35.356804 40.030459 28.103571 37.936382 -330.32246 0 1137000 -330.32326 -330.32326 1.5689903 -0.64449312 1.139845 4.2116189 -330.32326 0 1137100 -330.32327 -330.32327 -0.19007461 -0.035029553 -1.2749105 0.73971624 -330.32327 0 1137200 -330.32327 -330.32327 -0.24807506 -0.33921394 -0.59988069 0.19486946 -330.32327 0 1137300 -330.32327 -330.32327 -0.0044826948 -0.0042109196 -0.0046404949 -0.0045966699 -330.32327 0 1137400 -330.32327 -330.32327 2.4102311e-08 -8.4919273e-07 8.480703e-07 7.3429362e-08 -330.32327 0 1137426 -330.32327 -330.32327 1.2458406e-08 1.1225888e-07 2.8374914e-08 -1.0325858e-07 -330.32327 0 Loop time of 0.388111 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31568604 -330.323268919 -330.323268919 Force two-norm initial, final = 1.16235 1.99604e-10 Force max component initial, final = 1.11189 1.39058e-10 Final line search alpha, max atom move = 1 1.39058e-10 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31541 | 0.31541 | 0.31541 | 0.0 | 81.27 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 6.70 Comm | 0.012324 | 0.012324 | 0.012324 | 0.0 | 3.18 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03383 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1137426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137426 -330.37647 -330.37647 -264.80426 -111.38845 6.8005078 -689.82482 -330.37647 0 1137500 -330.38149 -330.38149 2.2374944 -2.3297157 7.2729178 1.769281 -330.38149 0 1137600 -330.38156 -330.38156 1.4019363 -1.8298702 2.042966 3.9927132 -330.38156 0 1137700 -330.38156 -330.38156 0.44728429 0.90885202 0.24890182 0.18409904 -330.38156 0 1137800 -330.38156 -330.38156 -0.021930974 0.053865634 0.11917281 -0.23883136 -330.38156 0 1137900 -330.38156 -330.38156 0.020010718 -0.029369945 0.11748294 -0.028080837 -330.38156 0 1138000 -330.38156 -330.38156 -0.16222191 -0.10194269 -0.14985771 -0.23486533 -330.38156 0 1138100 -330.38156 -330.38156 -0.010491974 2.143194e-05 0.023615562 -0.055112917 -330.38156 0 1138200 -330.38156 -330.38156 0.0065432943 0.0081168579 0.007175972 0.0043370529 -330.38156 0 1138300 -330.38156 -330.38156 0.00045835406 0.0016329859 0.0010250184 -0.0012829421 -330.38156 0 1138400 -330.38156 -330.38156 8.6631835e-06 5.2151874e-05 -0.00014920175 0.00012303942 -330.38156 0 1138500 -330.38156 -330.38156 1.0278648e-06 -4.6205684e-06 6.9579131e-06 7.4624965e-07 -330.38156 0 1138600 -330.38156 -330.38156 3.838592e-09 2.1570997e-08 -3.4779158e-09 -6.5773048e-09 -330.38156 0 1138612 -330.38156 -330.38156 4.8797889e-09 -1.3296794e-09 1.6685531e-08 -7.1648444e-10 -330.38156 0 Loop time of 0.848606 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376467879 -330.381559931 -330.381559931 Force two-norm initial, final = 0.902845 2.22662e-11 Force max component initial, final = 0.854672 2.06661e-11 Final line search alpha, max atom move = 1 2.06661e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7095 | 0.7095 | 0.7095 | 0.0 | 83.61 Neigh | 0.035479 | 0.035479 | 0.035479 | 0.0 | 4.18 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 3.05 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.07653 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1138612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138612 -330.414 -330.414 -143.31008 -115.46462 50.805908 -365.27153 -330.414 0 1138700 -330.41573 -330.41573 -10.066419 -9.9246611 -10.31376 -9.9608357 -330.41573 0 1138800 -330.41575 -330.41575 -0.053023867 -2.4612847 1.4752073 0.8270058 -330.41575 0 1138900 -330.41575 -330.41575 0.40824281 0.11977395 0.65887374 0.44608074 -330.41575 0 1139000 -330.41575 -330.41575 0.0046663908 -0.0084818131 0.0020326474 0.020448338 -330.41575 0 1139100 -330.41575 -330.41575 4.8444068e-06 8.0449759e-05 8.5243813e-06 -7.444092e-05 -330.41575 0 1139200 -330.41575 -330.41575 -8.2395829e-07 -1.1751723e-06 -2.4830747e-07 -1.0483951e-06 -330.41575 0 1139261 -330.41575 -330.41575 7.9296991e-09 9.2772917e-09 1.6115826e-08 -1.6040206e-09 -330.41575 0 Loop time of 0.46783 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 = -330.413996199 -330.415752094 -330.415752094 Force two-norm initial, final = 0.499744 2.9448e-11 Force max component initial, final = 0.452449 1.99566e-11 Final line search alpha, max atom move = 1 1.99566e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38742 | 0.38742 | 0.38742 | 0.0 | 82.81 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 4.98 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 3.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.13 Other | | 0.04184 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1139261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139261 -330.42393 -330.42393 21.284705 -96.569651 112.75669 47.667079 -330.42393 0 1139300 -330.42411 -330.42411 -0.67239812 -0.57801302 -0.33403395 -1.1051474 -330.42411 0 1139400 -330.42412 -330.42412 -2.5170568 -0.17896598 -2.4529324 -4.9192721 -330.42412 0 1139500 -330.42412 -330.42412 -1.098536 -2.4681201 0.31317817 -1.1406661 -330.42412 0 1139600 -330.42412 -330.42412 -0.68735532 0.2398784 -1.1345949 -1.1673495 -330.42412 0 1139700 -330.42412 -330.42412 -1.8340075 -3.8600983 -1.4310251 -0.21089915 -330.42412 0 1139800 -330.42412 -330.42412 -0.53683947 -1.0975516 -0.1847079 -0.32825893 -330.42412 0 1139900 -330.42412 -330.42412 -0.27004589 -0.56538693 -0.094660677 -0.15009005 -330.42412 0 1140000 -330.42412 -330.42412 0.015536068 0.029266384 0.01543739 0.00190443 -330.42412 0 1140100 -330.42412 -330.42412 -0.0014060637 -0.00012547514 -0.0050495716 0.00095685549 -330.42412 0 1140200 -330.42412 -330.42412 1.8853642e-05 2.0593997e-05 3.8307993e-05 -2.3410623e-06 -330.42412 0 1140300 -330.42412 -330.42412 -1.8272371e-06 -2.3624063e-06 -1.4203041e-06 -1.699001e-06 -330.42412 0 1140376 -330.42412 -330.42412 -9.774138e-09 4.8930879e-09 8.0383476e-10 -3.5019337e-08 -330.42412 0 Loop time of 0.755857 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.42393217 -330.424120784 -330.424120784 Force two-norm initial, final = 0.199385 5.09598e-11 Force max component initial, final = 0.139647 4.33704e-11 Final line search alpha, max atom move = 1 4.33704e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65622 | 0.65622 | 0.65622 | 0.0 | 86.82 Neigh | 0.0062842 | 0.0062842 | 0.0062842 | 0.0 | 0.83 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.13 Other | | 0.07004 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1140376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140376 -330.40681 -330.40681 164.2047 -100.24528 173.96829 418.89108 -330.40681 0 1140400 -330.40819 -330.40819 22.27852 34.122217 -20.065329 52.778673 -330.40819 0 1140500 -330.4083 -330.4083 -5.3703985 -5.6845851 -10.160842 -0.2657678 -330.4083 0 1140600 -330.40831 -330.40831 0.30241541 1.2553479 -0.18963768 -0.15846402 -330.40831 0 1140700 -330.40831 -330.40831 0.37887417 -0.17595847 -0.00047185383 1.3130528 -330.40831 0 1140800 -330.40831 -330.40831 -0.1496952 -0.22853303 -0.01222112 -0.20833144 -330.40831 0 1140900 -330.40831 -330.40831 -0.043311978 -0.025826943 -0.088059034 -0.016049956 -330.40831 0 1141000 -330.40831 -330.40831 -0.044745503 -0.07267751 -0.059315102 -0.0022438968 -330.40831 0 1141100 -330.40831 -330.40831 0.049800048 0.050278676 0.050580395 0.048541073 -330.40831 0 1141200 -330.40831 -330.40831 1.8660671e-06 -3.9932361e-06 -1.5689044e-06 1.1160342e-05 -330.40831 0 1141300 -330.40831 -330.40831 1.5173833e-10 -1.7724002e-08 1.4851203e-08 3.328014e-09 -330.40831 0 1141392 -330.40831 -330.40831 6.7292774e-09 8.201553e-09 8.6296123e-09 3.3566668e-09 -330.40831 0 Loop time of 0.759234 on 1 procs for 1016 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 = -330.406808354 -330.408306159 -330.408306159 Force two-norm initial, final = 0.595697 1.68936e-11 Force max component initial, final = 0.518797 1.06875e-11 Final line search alpha, max atom move = 1 1.06875e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62514 | 0.62514 | 0.62514 | 0.0 | 82.34 Neigh | 0.0402 | 0.0402 | 0.0402 | 0.0 | 5.29 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 3.14 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.12 Other | | 0.06892 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1141392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141392 -330.37061 -330.37061 229.60653 -125.77857 198.87166 615.72648 -330.37061 0 1141400 -330.37274 -330.37274 116.31618 92.561206 176.5227 79.864644 -330.37274 0 1141500 -330.37355 -330.37355 15.527858 16.255698 12.468212 17.859666 -330.37355 0 1141600 -330.37357 -330.37357 -0.015608961 -0.013150492 -0.026493269 -0.0071831208 -330.37357 0 1141700 -330.37357 -330.37357 -0.22811829 -0.04967322 -0.3423347 -0.29234694 -330.37357 0 1141800 -330.37357 -330.37357 0.20741843 0.015734366 0.26360332 0.34291762 -330.37357 0 1141844 -330.37357 -330.37357 -0.007463547 -0.0089602537 0.0033203377 -0.016750725 -330.37357 0 Loop time of 0.355483 on 1 procs for 452 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370605474 -330.373572144 -330.373572144 Force two-norm initial, final = 0.847102 2.49566e-05 Force max component initial, final = 0.762668 2.0745e-05 Final line search alpha, max atom move = 1 2.0745e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28929 | 0.28929 | 0.28929 | 0.0 | 81.38 Neigh | 0.021827 | 0.021827 | 0.021827 | 0.0 | 6.14 Comm | 0.01136 | 0.01136 | 0.01136 | 0.0 | 3.20 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.12 Other | | 0.03248 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1141844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141844 -330.3234 -330.3234 250.50251 -145.39327 199.39166 697.50916 -330.3234 0 1141900 -330.327 -330.327 0.69147792 -13.174032 20.775519 -5.5270536 -330.327 0 1142000 -330.32704 -330.32704 -0.62394364 -3.0283182 1.077382 0.079105236 -330.32704 0 1142100 -330.32704 -330.32704 -0.088971115 -0.10995792 -0.011765279 -0.14519015 -330.32704 0 1142200 -330.32704 -330.32704 -0.029406052 -0.064928136 -0.064525446 0.041235427 -330.32704 0 1142300 -330.32704 -330.32704 -0.0012705545 0.0062850299 -0.017401466 0.0073047724 -330.32704 0 1142400 -330.32704 -330.32704 -7.5064801e-05 -7.2809344e-05 5.0116073e-05 -0.00020250113 -330.32704 0 1142500 -330.32704 -330.32704 2.2274611e-05 6.0623357e-05 -3.781101e-06 9.9815777e-06 -330.32704 0 1142589 -330.32704 -330.32704 1.1182306e-05 1.0376691e-05 1.013148e-05 1.3038748e-05 -330.32704 0 Loop time of 0.548399 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 = -330.3233989 -330.327043902 -330.327043902 Force two-norm initial, final = 0.951351 2.41828e-08 Force max component initial, final = 0.864101 1.61501e-08 Final line search alpha, max atom move = 1 1.61501e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 83.79 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.70 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.11 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05081 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1142589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142589 -330.27171 -330.27171 247.50165 -148.0631 185.89774 704.67031 -330.27171 0 1142600 -330.27491 -330.27491 -120.17083 -238.8705 -64.361563 -57.280439 -330.27491 0 1142700 -330.27531 -330.27531 0.90174237 -2.4898711 6.225476 -1.0303777 -330.27531 0 1142800 -330.27531 -330.27531 0.13679714 0.047746175 0.46083866 -0.098193422 -330.27531 0 1142900 -330.27531 -330.27531 0.11712179 0.2299008 0.15110539 -0.029640824 -330.27531 0 1143000 -330.27531 -330.27531 -0.014855518 -0.018437614 -0.0028484264 -0.023280513 -330.27531 0 1143041 -330.27531 -330.27531 1.0457466e-05 8.0863166e-06 7.498517e-06 1.5787565e-05 -330.27531 0 Loop time of 0.356591 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271707068 -330.275310971 -330.275310971 Force two-norm initial, final = 0.956219 3.03359e-08 Force max component initial, final = 0.873117 1.95583e-08 Final line search alpha, max atom move = 1 1.95583e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29242 | 0.29242 | 0.29242 | 0.0 | 82.00 Neigh | 0.019259 | 0.019259 | 0.019259 | 0.0 | 5.40 Comm | 0.01171 | 0.01171 | 0.01171 | 0.0 | 3.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.12 Other | | 0.03269 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1143041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143041 -330.22071 -330.22071 231.9354 -129.30458 165.04264 660.06816 -330.22071 0 1143100 -330.22372 -330.22372 -3.3572213 -16.020481 17.971774 -12.022958 -330.22372 0 1143200 -330.2238 -330.2238 -5.3525146 -8.5242193 -6.31615 -1.2171747 -330.2238 0 1143300 -330.2238 -330.2238 -0.61455669 -0.60778472 -0.62166149 -0.61422387 -330.2238 0 1143400 -330.2238 -330.2238 -0.10282912 0.60855429 0.57579152 -1.4928332 -330.2238 0 1143500 -330.2238 -330.2238 -0.18718635 -0.061645276 -0.27095799 -0.22895577 -330.2238 0 1143600 -330.2238 -330.2238 0.017692656 0.011138414 0.032805117 0.0091344368 -330.2238 0 1143700 -330.2238 -330.2238 0.0011245863 -0.0059956857 0.0044431029 0.0049263418 -330.2238 0 1143753 -330.2238 -330.2238 -5.0127596e-05 -0.00090864407 -0.0016468408 0.0024051021 -330.2238 0 Loop time of 0.544684 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 = -330.220713099 -330.223803334 -330.223803334 Force two-norm initial, final = 0.890503 4.56161e-06 Force max component initial, final = 0.817989 2.9801e-06 Final line search alpha, max atom move = 1 2.9801e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45197 | 0.45197 | 0.45197 | 0.0 | 82.98 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 4.38 Comm | 0.016981 | 0.016981 | 0.016981 | 0.0 | 3.12 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.0511 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1143753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143753 -330.17447 -330.17447 209.12501 -91.619016 140.18767 578.80638 -330.17447 0 1143800 -330.17677 -330.17677 -21.584345 -18.681559 -41.163877 -4.9075999 -330.17677 0 1143900 -330.17681 -330.17681 -0.093423767 -0.11400439 0.052594784 -0.21886169 -330.17681 0 1144000 -330.17681 -330.17681 0.062895763 -0.26235859 0.19930826 0.25173761 -330.17681 0 1144100 -330.17681 -330.17681 0.017148633 0.061900554 -0.026459032 0.016004377 -330.17681 0 1144200 -330.17681 -330.17681 -0.033236122 -0.025088641 -0.026032999 -0.048586726 -330.17681 0 1144300 -330.17681 -330.17681 -0.00037205346 0.00013624243 -0.0009417656 -0.00031063722 -330.17681 0 1144400 -330.17681 -330.17681 -1.2366957e-07 2.6781e-07 -2.0657684e-06 1.4269497e-06 -330.17681 0 1144500 -330.17681 -330.17681 -3.554309e-07 -7.876472e-09 -6.1443602e-07 -4.439802e-07 -330.17681 0 1144542 -330.17681 -330.17681 -6.2221197e-08 -3.045991e-08 -4.2362056e-08 -1.1384162e-07 -330.17681 0 Loop time of 0.596315 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 = -330.174469249 -330.176812619 -330.176812619 Force two-norm initial, final = 0.774939 1.56609e-10 Force max component initial, final = 0.7174 1.41086e-10 Final line search alpha, max atom move = 1 1.41086e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49922 | 0.49922 | 0.49922 | 0.0 | 83.72 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 3.49 Comm | 0.018554 | 0.018554 | 0.018554 | 0.0 | 3.11 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.05687 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1144542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144542 -330.13596 -330.13596 177.8369 -48.514735 111.27758 470.74786 -330.13596 0 1144600 -330.13748 -330.13748 1.413552 4.1309921 -3.1527746 3.2624383 -330.13748 0 1144700 -330.13749 -330.13749 -1.0858253 -1.5572883 -1.1673715 -0.53281625 -330.13749 0 1144800 -330.1375 -330.1375 -0.71797639 -0.32400145 -1.0832611 -0.74666657 -330.1375 0 1144900 -330.1375 -330.1375 2.7266809 1.6633255 2.8846061 3.632111 -330.1375 0 1145000 -330.1375 -330.1375 0.0084337727 0.029472888 -0.38548012 0.38130855 -330.1375 0 1145100 -330.1375 -330.1375 0.0090067001 0.011631733 0.013092405 0.0022959622 -330.1375 0 1145169 -330.1375 -330.1375 0.00037529594 0.00022952333 5.6716616e-05 0.00083964788 -330.1375 0 Loop time of 0.449049 on 1 procs for 627 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 = -330.135956637 -330.137499005 -330.137499005 Force two-norm initial, final = 0.62546 2.15191e-06 Force max component initial, final = 0.583555 1.04079e-06 Final line search alpha, max atom move = 1 1.04079e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38012 | 0.38012 | 0.38012 | 0.0 | 84.65 Neigh | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.80 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 3.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.14 Other | | 0.04183 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1145169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145169 -330.10707 -330.10707 136.20489 -13.47485 78.376544 343.71299 -330.10707 0 1145200 -330.10786 -330.10786 -0.46466162 3.2973752 -1.7538645 -2.9374955 -330.10786 0 1145300 -330.10789 -330.10789 -0.024247696 0.27665374 0.028054746 -0.37745157 -330.10789 0 1145400 -330.1079 -330.1079 -0.0057123273 0.057310073 -0.10892223 0.034475176 -330.1079 0 1145500 -330.1079 -330.1079 -0.00010909178 0.00092361592 0.00021770646 -0.0014685977 -330.1079 0 1145600 -330.1079 -330.1079 4.0158353e-06 -2.8194478e-05 3.6381717e-05 3.860267e-06 -330.1079 0 1145700 -330.1079 -330.1079 5.0573992e-08 1.7983631e-07 1.3096823e-07 -1.5908257e-07 -330.1079 0 1145723 -330.1079 -330.1079 -1.6884295e-08 -5.5324159e-08 2.7407255e-08 -2.2735983e-08 -330.1079 0 Loop time of 0.441341 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 = -330.107069628 -330.107895286 -330.107895286 Force two-norm initial, final = 0.454034 8.43134e-11 Force max component initial, final = 0.426136 6.86007e-11 Final line search alpha, max atom move = 1 6.86007e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3651 | 0.3651 | 0.3651 | 0.0 | 82.73 Neigh | 0.018794 | 0.018794 | 0.018794 | 0.0 | 4.26 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 3.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04272 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1145723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145723 -330.08895 -330.08895 84.963652 6.2604624 43.972554 204.65794 -330.08895 0 1145800 -330.08925 -330.08925 5.9936928 10.89329 5.9226834 1.1651054 -330.08925 0 1145900 -330.08925 -330.08925 -0.098306738 -0.015169732 -0.20570599 -0.074044495 -330.08925 0 1146000 -330.08925 -330.08925 -0.02051764 -0.047433744 -0.028408703 0.014289526 -330.08925 0 1146100 -330.08925 -330.08925 0.00033440183 -0.024508677 0.014034391 0.011477491 -330.08925 0 1146200 -330.08925 -330.08925 0.0002456378 -0.0026870546 -0.0042490466 0.0076730146 -330.08925 0 1146300 -330.08925 -330.08925 3.6261548e-05 3.0506056e-05 4.1457153e-05 3.6821437e-05 -330.08925 0 1146400 -330.08925 -330.08925 4.5156542e-08 8.3597127e-07 -3.4785804e-07 -3.526436e-07 -330.08925 0 1146500 -330.08925 -330.08925 -8.1474787e-09 -5.7591727e-08 4.2084844e-08 -8.9355526e-09 -330.08925 0 1146571 -330.08925 -330.08925 1.0491067e-08 9.531163e-09 7.8768121e-09 1.4065227e-08 -330.08925 0 Loop time of 0.577251 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088952437 -330.089251269 -330.089251269 Force two-norm initial, final = 0.269625 2.33203e-11 Force max component initial, final = 0.253762 1.74397e-11 Final line search alpha, max atom move = 1 1.74397e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 85.40 Neigh | 0.012717 | 0.012717 | 0.012717 | 0.0 | 2.20 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 3.02 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.13 Other | | 0.05324 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1146571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146571 -330.08225 -330.08225 23.294089 2.4327136 9.8767099 57.572844 -330.08225 0 1146600 -330.08228 -330.08228 0.95807879 1.1808174 0.60216416 1.0912548 -330.08228 0 1146700 -330.08228 -330.08228 -0.07874543 -0.3525732 0.13965627 -0.023319358 -330.08228 0 1146800 -330.08228 -330.08228 -0.017832482 -0.14576213 0.036919159 0.055345522 -330.08228 0 1146900 -330.08228 -330.08228 -0.031817793 -0.1630791 -0.099870732 0.16749646 -330.08228 0 1146965 -330.08228 -330.08228 -0.010684624 -0.0080164097 -0.0097708808 -0.014266581 -330.08228 0 Loop time of 0.286175 on 1 procs for 394 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 = -330.082246435 -330.082279332 -330.082279332 Force two-norm initial, final = 0.0762847 4.26746e-05 Force max component initial, final = 0.0713915 1.76908e-05 Final line search alpha, max atom move = 1 1.76908e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24231 | 0.24231 | 0.24231 | 0.0 | 84.67 Neigh | 0.0071294 | 0.0071294 | 0.0071294 | 0.0 | 2.49 Comm | 0.0087304 | 0.0087304 | 0.0087304 | 0.0 | 3.05 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.14 Other | | 0.02752 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 20 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 : 1146965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146965 -330.0871 -330.0871 -42.170387 -12.481987 -23.570968 -90.458205 -330.0871 0 1147000 -330.08717 -330.08717 -0.21361406 -2.6467416 4.8761812 -2.8702818 -330.08717 0 1147100 -330.08718 -330.08718 0.31087326 0.38387555 0.2756501 0.27309413 -330.08718 0 1147200 -330.08718 -330.08718 0.091326211 0.095288077 0.1621132 0.01657736 -330.08718 0 1147300 -330.08718 -330.08718 0.10222849 0.12470127 0.16877859 0.013205621 -330.08718 0 1147400 -330.08718 -330.08718 -0.002638754 -0.034328894 -0.015217682 0.041630314 -330.08718 0 1147500 -330.08718 -330.08718 0.17546826 0.21683388 0.19656535 0.11300554 -330.08718 0 1147600 -330.08718 -330.08718 -0.016929744 -0.0010827314 0.0049927412 -0.054699241 -330.08718 0 1147700 -330.08718 -330.08718 0.0032064915 -0.021937008 -0.036389264 0.067945746 -330.08718 0 1147800 -330.08718 -330.08718 -7.2411009e-06 0.00016379045 -0.00021801318 3.2499433e-05 -330.08718 0 1147806 -330.08718 -330.08718 1.0736927e-06 2.0593759e-06 1.6716328e-05 -1.5554626e-05 -330.08718 0 Loop time of 0.567796 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087098907 -330.087175652 -330.087175652 Force two-norm initial, final = 0.122676 1.41869e-07 Force max component initial, final = 0.112172 3.58825e-08 Final line search alpha, max atom move = 1 3.58825e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49241 | 0.49241 | 0.49241 | 0.0 | 86.72 Neigh | 0.0045867 | 0.0045867 | 0.0045867 | 0.0 | 0.81 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 2.93 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.13 Other | | 0.05326 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1147806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147806 -330.10325 -330.10325 -99.021493 -10.658776 -56.187773 -230.21793 -330.10325 0 1147900 -330.10366 -330.10366 0.016813905 -0.57421164 -1.406221 2.0308744 -330.10366 0 1148000 -330.10367 -330.10367 0.42753229 0.96261708 0.1624696 0.1575102 -330.10367 0 1148100 -330.10367 -330.10367 0.030567407 0.07951991 0.042284056 -0.030101746 -330.10367 0 1148200 -330.10367 -330.10367 -0.018596799 -0.040142043 -0.039072654 0.023424301 -330.10367 0 1148300 -330.10367 -330.10367 0.079923002 0.087356643 0.065925538 0.086486824 -330.10367 0 1148400 -330.10367 -330.10367 -0.00035311895 0.0015580764 0.0036684053 -0.0062858386 -330.10367 0 1148500 -330.10367 -330.10367 -0.0034730537 -0.0055372268 -0.0065419095 0.0016599753 -330.10367 0 1148600 -330.10367 -330.10367 8.6195914e-07 -1.4841303e-05 -3.0914283e-06 2.0518609e-05 -330.10367 0 1148700 -330.10367 -330.10367 -8.2114603e-08 -6.9741615e-08 -8.7905169e-08 -8.8697026e-08 -330.10367 0 Loop time of 0.631309 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.103250858 -330.103667159 -330.103667159 Force two-norm initial, final = 0.306074 2.04177e-10 Force max component initial, final = 0.28547 1.09985e-10 Final line search alpha, max atom move = 1 1.09985e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53598 | 0.53598 | 0.53598 | 0.0 | 84.90 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 2.64 Comm | 0.019099 | 0.019099 | 0.019099 | 0.0 | 3.03 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.12 Other | | 0.05866 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1148700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148700 -330.13004 -330.13004 -145.39206 10.795452 -87.674942 -359.2967 -330.13004 0 1148800 -330.13104 -330.13104 -0.49776192 0.6127022 -1.6103515 -0.49563645 -330.13104 0 1148900 -330.13104 -330.13104 -0.13951318 -0.25721716 -0.073701113 -0.087621263 -330.13104 0 1149000 -330.13104 -330.13104 -0.02354484 -0.040973791 -0.0219765 -0.0076842303 -330.13104 0 1149100 -330.13104 -330.13104 -0.012167955 -0.0097902657 -0.0052882224 -0.021425378 -330.13104 0 1149200 -330.13104 -330.13104 -3.0221724e-05 0.00032205183 -0.00022632443 -0.00018639257 -330.13104 0 1149300 -330.13104 -330.13104 -4.3541789e-05 -3.6665425e-05 -5.4876298e-05 -3.9083643e-05 -330.13104 0 1149400 -330.13104 -330.13104 -8.7764674e-07 -5.0874169e-07 -1.3412105e-06 -7.82988e-07 -330.13104 0 1149500 -330.13104 -330.13104 4.5774986e-10 -3.1480823e-09 8.5465508e-09 -4.025219e-09 -330.13104 0 1149510 -330.13104 -330.13104 1.1220938e-10 -2.7965856e-09 -1.0391152e-08 1.3524366e-08 -330.13104 0 Loop time of 0.562638 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 = -330.130044849 -330.131040285 -330.131040285 Force two-norm initial, final = 0.476514 2.59814e-11 Force max component initial, final = 0.44549 1.67694e-11 Final line search alpha, max atom move = 1 1.67694e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47735 | 0.47735 | 0.47735 | 0.0 | 84.84 Neigh | 0.014896 | 0.014896 | 0.014896 | 0.0 | 2.65 Comm | 0.017189 | 0.017189 | 0.017189 | 0.0 | 3.06 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.13 Other | | 0.05236 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1149510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149510 -330.16639 -330.16639 -183.03126 43.16558 -116.12526 -476.13411 -330.16639 0 1149600 -330.16811 -330.16811 -7.1066876 5.0377411 -18.821623 -7.5361808 -330.16811 0 1149700 -330.16814 -330.16814 -0.12810977 -1.1966869 0.64545748 0.16690013 -330.16814 0 1149800 -330.16814 -330.16814 -0.40913511 0.30482711 -0.93740794 -0.59482449 -330.16814 0 1149900 -330.16814 -330.16814 0.08527684 0.19027167 -0.17835988 0.24391873 -330.16814 0 1150000 -330.16814 -330.16814 0.025638931 -0.035102395 0.014875662 0.097143527 -330.16814 0 1150100 -330.16814 -330.16814 0.0026479421 0.0015476253 -3.9640219e-05 0.0064358411 -330.16814 0 1150200 -330.16814 -330.16814 0.00013052726 0.00012485965 0.00012624255 0.00014047958 -330.16814 0 1150300 -330.16814 -330.16814 1.5616785e-07 2.2681494e-06 -3.6866765e-07 -1.4309782e-06 -330.16814 0 1150400 -330.16814 -330.16814 5.0985474e-08 6.2482026e-08 5.9995634e-08 3.0478763e-08 -330.16814 0 1150423 -330.16814 -330.16814 -8.179625e-10 -9.9174204e-10 -4.5936297e-10 -1.0027825e-09 -330.16814 0 Loop time of 0.671969 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 = -330.166393245 -330.16814045 -330.16814045 Force two-norm initial, final = 0.632651 3.89025e-12 Force max component initial, final = 0.590285 1.24328e-12 Final line search alpha, max atom move = 1 1.24328e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54486 | 0.54486 | 0.54486 | 0.0 | 81.08 Neigh | 0.043204 | 0.043204 | 0.043204 | 0.0 | 6.43 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 3.26 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.06099 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150423 -330.21048 -330.21048 -211.62271 79.981212 -140.08582 -574.76352 -330.21048 0 1150500 -330.21301 -330.21301 6.324765 6.9113875 -5.4249528 17.48786 -330.21301 0 1150600 -330.21304 -330.21304 0.28660319 0.030500458 -2.079039 2.9083481 -330.21304 0 1150700 -330.21305 -330.21305 1.8796159 0.99622314 2.8684327 1.7741919 -330.21305 0 1150800 -330.21305 -330.21305 -0.0016302877 -0.014201052 0.0048388377 0.004471351 -330.21305 0 1150831 -330.21305 -330.21305 0.0011229516 0.028800586 0.0078488691 -0.0332806 -330.21305 0 Loop time of 0.312559 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.210479386 -330.213045744 -330.213045744 Force two-norm initial, final = 0.766548 6.15843e-05 Force max component initial, final = 0.712451 4.1258e-05 Final line search alpha, max atom move = 1 4.1258e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23847 | 0.23847 | 0.23847 | 0.0 | 76.30 Neigh | 0.03645 | 0.03645 | 0.03645 | 0.0 | 11.66 Comm | 0.010751 | 0.010751 | 0.010751 | 0.0 | 3.44 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.11 Other | | 0.02648 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1150831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150831 -330.25945 -330.25945 -231.95152 109.74643 -160.51082 -645.09018 -330.25945 0 1150900 -330.26272 -330.26272 19.728057 25.404316 26.719465 7.0603907 -330.26272 0 1151000 -330.26275 -330.26275 -1.0684003 -2.4636145 -0.85322555 0.11163896 -330.26275 0 1151100 -330.26275 -330.26275 -0.46640562 -0.42821152 -0.18440381 -0.78660153 -330.26275 0 1151200 -330.26275 -330.26275 -0.054082306 -0.044102351 -0.055775033 -0.062369534 -330.26275 0 1151300 -330.26275 -330.26275 -0.00045219403 -0.00059748169 -0.00050203576 -0.00025706465 -330.26275 0 1151369 -330.26275 -330.26275 5.6286292e-05 -4.4287006e-05 0.00023660966 -2.3463777e-05 -330.26275 0 Loop time of 0.369365 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 = -330.259454999 -330.262749386 -330.262749386 Force two-norm initial, final = 0.86422 3.17911e-07 Force max component initial, final = 0.799485 2.93203e-07 Final line search alpha, max atom move = 1 2.93203e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30297 | 0.30297 | 0.30297 | 0.0 | 82.03 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 5.78 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 3.15 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.12 Other | | 0.03286 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1151369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151369 -330.30929 -330.30929 -240.99468 124.93949 -177.35129 -670.57223 -330.30929 0 1151400 -330.31271 -330.31271 -43.353526 20.168677 -38.367954 -111.8613 -330.31271 0 1151500 -330.31298 -330.31298 -3.2300658 -6.0132729 -2.1788788 -1.4980458 -330.31298 0 1151600 -330.31298 -330.31298 -0.96461307 -0.28931416 -1.8388427 -0.76568232 -330.31298 0 1151700 -330.31298 -330.31298 -0.45049879 -0.84788055 -0.038330483 -0.46528534 -330.31298 0 1151800 -330.31298 -330.31298 0.073133129 0.30570157 -0.052191173 -0.034111013 -330.31298 0 1151900 -330.31298 -330.31298 0.021019493 0.072437043 0.077793535 -0.087172097 -330.31298 0 1152000 -330.31298 -330.31298 0.0047596992 -0.014139942 0.023183142 0.0052358979 -330.31298 0 1152100 -330.31298 -330.31298 -0.00083375287 -0.0018120361 0.00016158546 -0.00085080794 -330.31298 0 1152200 -330.31298 -330.31298 4.8132121e-08 4.1526658e-08 8.1172062e-08 2.1697643e-08 -330.31298 0 1152300 -330.31298 -330.31298 -4.479175e-09 -4.9012503e-09 -4.9098885e-09 -3.6263863e-09 -330.31298 0 Loop time of 0.643876 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.309292532 -330.312983486 -330.312983486 Force two-norm initial, final = 0.903631 1.01598e-11 Force max component initial, final = 0.830907 6.08322e-12 Final line search alpha, max atom move = 1 6.08322e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53795 | 0.53795 | 0.53795 | 0.0 | 83.55 Neigh | 0.025797 | 0.025797 | 0.025797 | 0.0 | 4.01 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 3.10 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.13 Other | | 0.05918 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 78 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 : 1152300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152300 -330.35442 -330.35442 -230.18458 127.76609 -187.05194 -631.2679 -330.35442 0 1152400 -330.35787 -330.35787 -3.63457 -8.2354812 2.1625019 -4.8307306 -330.35787 0 1152500 -330.3579 -330.3579 -0.55171756 -0.45686129 -0.65393327 -0.54435814 -330.3579 0 1152600 -330.3579 -330.3579 -0.034846746 0.0089283807 -0.092503124 -0.020965495 -330.3579 0 1152700 -330.3579 -330.3579 -0.037559616 -0.060603369 -0.033558135 -0.018517343 -330.3579 0 1152800 -330.3579 -330.3579 -0.010985826 -0.0064575544 -0.015517555 -0.010982369 -330.3579 0 1152900 -330.3579 -330.3579 -0.00097576982 0.0024948365 -0.0026876661 -0.0027344799 -330.3579 0 1152913 -330.3579 -330.3579 0.001259416 0.0021294774 0.0012104009 0.00043836971 -330.3579 0 Loop time of 0.440797 on 1 procs for 613 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 = -330.354421463 -330.357895388 -330.357895388 Force two-norm initial, final = 0.859881 3.27149e-06 Force max component initial, final = 0.78205 2.63679e-06 Final line search alpha, max atom move = 1 2.63679e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35731 | 0.35731 | 0.35731 | 0.0 | 81.06 Neigh | 0.028986 | 0.028986 | 0.028986 | 0.0 | 6.58 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 3.22 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.12 Other | | 0.03969 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 91 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 : 1152913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152913 -330.38757 -330.38757 -188.52882 123.07658 -183.24909 -505.41393 -330.38757 0 1153000 -330.39 -330.39 -0.71111129 0.31388521 -0.77815275 -1.6690663 -330.39 0 1153100 -330.39003 -330.39003 -2.4607814 -2.3258158 -4.2820532 -0.77447529 -330.39003 0 1153200 -330.39003 -330.39003 -0.66437919 -1.0547857 -1.0052798 0.066927928 -330.39003 0 1153300 -330.39003 -330.39003 0.18568968 0.11706663 0.16825961 0.27174279 -330.39003 0 1153400 -330.39003 -330.39003 -5.1042323e-05 8.3396749e-05 -0.00071486892 0.0004783452 -330.39003 0 1153444 -330.39003 -330.39003 0.00057730933 0.0010105085 0.0021385164 -0.0014170969 -330.39003 0 Loop time of 0.377982 on 1 procs for 531 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 = -330.38756829 -330.390032366 -330.390032366 Force two-norm initial, final = 0.706913 3.49965e-06 Force max component initial, final = 0.626017 2.64879e-06 Final line search alpha, max atom move = 1 2.64879e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30182 | 0.30182 | 0.30182 | 0.0 | 79.85 Neigh | 0.030494 | 0.030494 | 0.030494 | 0.0 | 8.07 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 3.28 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.12 Other | | 0.03274 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1153444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153444 -330.40067 -330.40067 -99.644564 119.744 -157.06171 -261.61599 -330.40067 0 1153500 -330.40151 -330.40151 10.868353 7.9827761 13.21162 11.410663 -330.40151 0 1153600 -330.40154 -330.40154 1.3312989 3.9153527 0.32983657 -0.25129246 -330.40154 0 1153700 -330.40154 -330.40154 0.9340402 -0.077290219 2.1089917 0.77041911 -330.40154 0 1153800 -330.40154 -330.40154 0.56616882 0.56449149 0.81006533 0.32394964 -330.40154 0 1153900 -330.40154 -330.40154 1.0240513 1.2205628 1.4986107 0.35298048 -330.40154 0 1154000 -330.40154 -330.40154 0.037185532 0.080654545 0.11012609 -0.079224035 -330.40154 0 1154100 -330.40154 -330.40154 0.026700131 0.022127055 0.0046864642 0.053286873 -330.40154 0 1154200 -330.40154 -330.40154 0.0041215019 -0.0040366287 0.010386492 0.0060146421 -330.40154 0 1154201 -330.40154 -330.40154 -0.0019941481 -0.0015052138 0.00037167055 -0.0048489011 -330.40154 0 Loop time of 0.525827 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400667519 -330.401542424 -330.401542424 Force two-norm initial, final = 0.418837 8.38358e-06 Force max component initial, final = 0.323991 6.00552e-06 Final line search alpha, max atom move = 1 6.00552e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4372 | 0.4372 | 0.4372 | 0.0 | 83.15 Neigh | 0.023308 | 0.023308 | 0.023308 | 0.0 | 4.43 Comm | 0.016539 | 0.016539 | 0.016539 | 0.0 | 3.15 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.13 Other | | 0.04798 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1154201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154201 -330.38696 -330.38696 76.902933 153.22819 -103.36993 180.85053 -330.38696 0 1154300 -330.38749 -330.38749 -1.2880037 -1.0016934 -0.82983463 -2.0324832 -330.38749 0 1154400 -330.3875 -330.3875 -0.18723059 0.82971837 -1.9351492 0.54373902 -330.3875 0 1154500 -330.3875 -330.3875 -0.79405474 -0.082706746 -0.71339319 -1.5860643 -330.3875 0 1154600 -330.3875 -330.3875 0.18967371 0.12960465 0.098023218 0.34139327 -330.3875 0 1154700 -330.3875 -330.3875 -0.077056913 -0.08301804 -0.1054644 -0.042688296 -330.3875 0 1154800 -330.3875 -330.3875 -0.048330277 -0.02664978 -0.046927007 -0.071414043 -330.3875 0 1154857 -330.3875 -330.3875 -0.0040422088 -0.010744767 -0.008179808 0.006797949 -330.3875 0 Loop time of 0.461612 on 1 procs for 656 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 = -330.386960604 -330.387501922 -330.387501922 Force two-norm initial, final = 0.331579 2.52622e-05 Force max component initial, final = 0.223948 1.33044e-05 Final line search alpha, max atom move = 1 1.33044e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3877 | 0.3877 | 0.3877 | 0.0 | 83.99 Neigh | 0.014983 | 0.014983 | 0.014983 | 0.0 | 3.25 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.13 Other | | 0.04393 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1154857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154857 -330.34305 -330.34305 306.036 209.76403 -43.604906 751.94888 -330.34305 0 1154900 -330.34719 -330.34719 -13.384281 3.5994377 -37.890926 -5.8613551 -330.34719 0 1155000 -330.34737 -330.34737 -0.57712131 2.052475 -5.6664284 1.8825895 -330.34737 0 1155100 -330.34737 -330.34737 -0.8605211 -0.81681453 -0.9307574 -0.83399137 -330.34737 0 1155200 -330.34737 -330.34737 -0.058810952 0.33795119 0.19124891 -0.70563295 -330.34737 0 1155300 -330.34737 -330.34737 -0.29939858 -0.29837967 -0.12060561 -0.47921047 -330.34737 0 1155400 -330.34737 -330.34737 -0.0081436258 -0.0051391173 -0.0018336477 -0.017458112 -330.34737 0 1155500 -330.34737 -330.34737 -0.00065601916 -0.00056476822 0.00051711441 -0.0019204037 -330.34737 0 1155600 -330.34737 -330.34737 3.3824608e-05 0.00035701302 -0.0003721343 0.0001165951 -330.34737 0 1155700 -330.34737 -330.34737 -7.3843288e-10 -6.2731487e-09 -1.0852566e-08 1.4910417e-08 -330.34737 0 1155738 -330.34737 -330.34737 -7.9633004e-08 -9.2869279e-08 -6.95012e-08 -7.6528532e-08 -330.34737 0 Loop time of 0.601349 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 = -330.343053131 -330.347372471 -330.347372471 Force two-norm initial, final = 1.00435 1.75804e-10 Force max component initial, final = 0.931201 1.15035e-10 Final line search alpha, max atom move = 1 1.15035e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49721 | 0.49721 | 0.49721 | 0.0 | 82.68 Neigh | 0.02962 | 0.02962 | 0.02962 | 0.0 | 4.93 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 3.18 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05451 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1155738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155738 -330.27749 -330.27749 416.69683 176.94608 0.80154836 1072.3429 -330.27749 0 1155800 -330.28538 -330.28538 -1.6532523 -3.2575066 -0.54244689 -1.1598033 -330.28538 0 1155900 -330.28552 -330.28552 -13.958215 -28.992683 -1.1934892 -11.688472 -330.28552 0 1156000 -330.28553 -330.28553 -0.34147708 -0.83083776 -0.0041159944 -0.18947747 -330.28553 0 1156100 -330.28553 -330.28553 -0.056776905 0.19662784 0.10523681 -0.47219537 -330.28553 0 1156200 -330.28553 -330.28553 -0.00014881036 -0.022421389 0.016709922 0.0052650361 -330.28553 0 1156300 -330.28553 -330.28553 -5.8063024e-05 -6.4740145e-05 -5.5528615e-05 -5.3920312e-05 -330.28553 0 1156400 -330.28553 -330.28553 -3.3111482e-07 -1.565886e-06 3.2975595e-06 -2.725018e-06 -330.28553 0 1156461 -330.28553 -330.28553 5.3143506e-08 5.0766203e-08 4.7365647e-08 6.129867e-08 -330.28553 0 Loop time of 0.498592 on 1 procs for 723 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 = -330.277487493 -330.285525823 -330.285525823 Force two-norm initial, final = 1.39833 1.33632e-10 Force max component initial, final = 1.32827 7.5912e-11 Final line search alpha, max atom move = 1 7.5912e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40891 | 0.40891 | 0.40891 | 0.0 | 82.01 Neigh | 0.028008 | 0.028008 | 0.028008 | 0.0 | 5.62 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 3.21 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.04493 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1156461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156461 -330.19953 -330.19953 452.30146 105.29153 28.629395 1222.9835 -330.19953 0 1156500 -330.20921 -330.20921 -15.990388 23.143498 -66.617727 -4.4969359 -330.20921 0 1156600 -330.20952 -330.20952 0.51861206 1.1487081 -1.2677204 1.6748485 -330.20952 0 1156700 -330.20952 -330.20952 1.2030215 1.3456204 1.9118737 0.35157057 -330.20952 0 1156800 -330.20953 -330.20953 -0.60271998 0.38517009 -1.5330166 -0.66031345 -330.20953 0 1156900 -330.20953 -330.20953 -0.028473384 -0.021140543 -0.043616648 -0.020662962 -330.20953 0 1157000 -330.20953 -330.20953 0.0068613207 0.0074958382 -0.019977022 0.033065146 -330.20953 0 1157100 -330.20953 -330.20953 0.00023527956 0.00024361137 0.00029605996 0.00016616735 -330.20953 0 1157172 -330.20953 -330.20953 -0.00017638145 -0.00019099868 -0.00016399706 -0.00017414861 -330.20953 0 Loop time of 0.475788 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199525789 -330.209525975 -330.209525975 Force two-norm initial, final = 1.58081 3.80014e-07 Force max component initial, final = 1.51531 2.36778e-07 Final line search alpha, max atom move = 1 2.36778e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38847 | 0.38847 | 0.38847 | 0.0 | 81.65 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 6.06 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 3.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04193 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157172 -330.11616 -330.11616 449.21049 32.798913 42.198809 1272.6338 -330.11616 0 1157200 -330.1262 -330.1262 -7.5782268 -8.1637474 -16.773172 2.2022392 -330.1262 0 1157300 -330.12662 -330.12662 -0.69385955 -7.7165893 0.63984382 4.9951669 -330.12662 0 1157400 -330.12663 -330.12663 -0.11390035 0.1893461 -0.17576003 -0.35528713 -330.12663 0 1157500 -330.12663 -330.12663 0.010736366 -0.073198913 0.099313042 0.0060949679 -330.12663 0 1157600 -330.12663 -330.12663 -0.010194155 -0.011439425 -0.01084313 -0.0082999079 -330.12663 0 1157700 -330.12663 -330.12663 -0.00011035702 -0.00012782653 4.2676459e-05 -0.00024592098 -330.12663 0 1157800 -330.12663 -330.12663 -4.076807e-06 -2.0463362e-07 -4.9942844e-06 -7.031503e-06 -330.12663 0 1157825 -330.12663 -330.12663 -3.4848605e-08 -4.6808443e-07 3.1470805e-07 4.8830558e-08 -330.12663 0 Loop time of 0.456252 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 = -330.116160603 -330.126626316 -330.126626316 Force two-norm initial, final = 1.63967 1.20103e-09 Force max component initial, final = 1.57733 5.80489e-10 Final line search alpha, max atom move = 1 5.80489e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37402 | 0.37402 | 0.37402 | 0.0 | 81.98 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 5.51 Comm | 0.014576 | 0.014576 | 0.014576 | 0.0 | 3.19 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.0418 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1157825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157825 -330.033 -330.033 430.0794 -17.341438 49.031635 1258.548 -330.033 0 1157900 -330.04287 -330.04287 -7.1636852 -23.943944 17.245395 -14.792507 -330.04287 0 1158000 -330.04291 -330.04291 -0.39758656 -0.17029135 -0.34556512 -0.6769032 -330.04291 0 1158100 -330.04291 -330.04291 -0.62500086 -0.42790349 -0.62394613 -0.82315295 -330.04291 0 1158200 -330.04292 -330.04292 0.58074134 0.47616604 0.35942026 0.90663771 -330.04292 0 1158300 -330.04292 -330.04292 0.040501746 -0.1151471 0.16643018 0.070222159 -330.04292 0 1158400 -330.04292 -330.04292 0.016157151 0.036368076 0.011675122 0.00042825542 -330.04292 0 1158500 -330.04292 -330.04292 -0.028821634 -0.039428878 -0.03246845 -0.014567576 -330.04292 0 1158600 -330.04292 -330.04292 -1.02635e-05 -5.4034768e-05 0.00044216175 -0.00041891748 -330.04292 0 1158700 -330.04292 -330.04292 -2.9034193e-08 -7.9652352e-07 1.1949223e-07 5.8992871e-07 -330.04292 0 1158723 -330.04292 -330.04292 2.2987279e-08 -1.8286672e-07 -3.5105545e-07 6.0288401e-07 -330.04292 0 Loop time of 0.622004 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 = -330.032995368 -330.042916102 -330.042916102 Force two-norm initial, final = 1.6203 1.24321e-09 Force max component initial, final = 1.56038 7.47308e-10 Final line search alpha, max atom move = 1 7.47308e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51752 | 0.51752 | 0.51752 | 0.0 | 83.20 Neigh | 0.026009 | 0.026009 | 0.026009 | 0.0 | 4.18 Comm | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.15 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.12 Other | | 0.05794 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 77 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 : 1158723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158723 -329.95461 -329.95461 404.50149 -38.107135 53.231593 1198.38 -329.95461 0 1158800 -329.96329 -329.96329 -16.867424 -27.527542 6.4178283 -29.492558 -329.96329 0 1158900 -329.96335 -329.96335 -1.7787205 -1.8514363 -2.0368579 -1.4478674 -329.96335 0 1159000 -329.96335 -329.96335 -0.95828421 -0.5814953 -1.1133473 -1.1800101 -329.96335 0 1159100 -329.96335 -329.96335 0.039906439 0.0075981915 0.053767735 0.05835339 -329.96335 0 1159200 -329.96335 -329.96335 -0.050141158 -0.1796419 -0.061737481 0.090955912 -329.96335 0 1159300 -329.96335 -329.96335 -0.061702821 -0.058896032 -0.076527032 -0.0496854 -329.96335 0 1159400 -329.96335 -329.96335 -0.044870559 -0.032605684 -0.10256538 0.00055938518 -329.96335 0 1159500 -329.96335 -329.96335 -0.00016247651 0.0098477696 -0.0070767279 -0.0032584712 -329.96335 0 1159600 -329.96335 -329.96335 4.1512809e-06 4.2037121e-06 4.5284831e-06 3.7216476e-06 -329.96335 0 1159700 -329.96335 -329.96335 -8.394901e-08 -1.1700201e-07 -6.7431583e-08 -6.7413435e-08 -329.96335 0 1159787 -329.96335 -329.96335 2.2303097e-09 1.1601213e-09 3.1624787e-09 2.3683291e-09 -329.96335 0 Loop time of 0.707916 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.954609611 -329.96335088 -329.96335088 Force two-norm initial, final = 1.54239 5.91618e-12 Force max component initial, final = 1.48626 3.9233e-12 Final line search alpha, max atom move = 1 3.9233e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.592 | 0.592 | 0.592 | 0.0 | 83.63 Neigh | 0.029099 | 0.029099 | 0.029099 | 0.0 | 4.11 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 3.08 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.06396 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1159787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159787 -329.99186 -329.99186 -136.55516 -46.210213 31.119699 -394.57498 -329.99186 0 1159800 -329.99278 -329.99278 -10.805818 -10.188993 -4.7422081 -17.486253 -329.99278 0 1159900 -329.99289 -329.99289 0.20110108 0.331094 -0.62571163 0.89792088 -329.99289 0 1160000 -329.99289 -329.99289 -0.46824046 -0.1733581 -0.55045986 -0.68090343 -329.99289 0 1160100 -329.99289 -329.99289 -0.092530323 -0.13602077 -0.050690245 -0.090879953 -329.99289 0 1160200 -329.99289 -329.99289 -0.022752195 -0.025952532 0.00013713995 -0.042441193 -329.99289 0 1160297 -329.99289 -329.99289 0.00047577494 0.0011437396 -0.0016082626 0.0018918478 -329.99289 0 Loop time of 0.333999 on 1 procs for 510 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 = -329.991862017 -329.992893117 -329.992893117 Force two-norm initial, final = 0.510839 6.57776e-06 Force max component initial, final = 0.489519 2.34721e-06 Final line search alpha, max atom move = 1 2.34721e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2767 | 0.2767 | 0.2767 | 0.0 | 82.85 Neigh | 0.016882 | 0.016882 | 0.016882 | 0.0 | 5.05 Comm | 0.010454 | 0.010454 | 0.010454 | 0.0 | 3.13 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.11 Other | | 0.02951 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1160297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160297 -329.91486 -329.91486 358.82396 -52.284075 55.459528 1073.2964 -329.91486 0 1160300 -329.91588 -329.91588 499.07309 409.22952 345.9188 742.07095 -329.91588 0 1160400 -329.92177 -329.92177 -6.3827276 -7.487451 -3.9611663 -7.6995655 -329.92177 0 1160500 -329.92179 -329.92179 0.12632916 0.10858861 0.18920855 0.081190332 -329.92179 0 1160600 -329.92179 -329.92179 0.044253487 -0.19285952 0.11642064 0.20919934 -329.92179 0 1160700 -329.92179 -329.92179 -0.18366609 -0.28459087 -0.14767825 -0.11872917 -329.92179 0 1160739 -329.92179 -329.92179 -0.0012997723 0.0025690289 -0.0081475216 0.0016791759 -329.92179 0 Loop time of 0.304279 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.914863299 -329.92179297 -329.92179297 Force two-norm initial, final = 1.38207 1.08621e-05 Force max component initial, final = 1.3314 1.01094e-05 Final line search alpha, max atom move = 1 1.01094e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2417 | 0.2417 | 0.2417 | 0.0 | 79.43 Neigh | 0.026058 | 0.026058 | 0.026058 | 0.0 | 8.56 Comm | 0.010041 | 0.010041 | 0.010041 | 0.0 | 3.30 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.12 Other | | 0.02604 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1160739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160739 -329.85452 -329.85452 316.89432 -51.452149 51.5084 950.62671 -329.85452 0 1160800 -329.85976 -329.85976 0.15306994 -1.1182007 4.1272614 -2.5498508 -329.85976 0 1160900 -329.85985 -329.85985 1.2037043 1.2916843 -0.38460125 2.7040297 -329.85985 0 1161000 -329.85985 -329.85985 -0.03445614 -0.040793687 -0.52419861 0.46162388 -329.85985 0 1161100 -329.85985 -329.85985 -0.34773258 -0.78060188 -0.54463611 0.28204025 -329.85985 0 1161200 -329.85985 -329.85985 0.0011115018 -0.0092583896 0.010211781 0.0023811145 -329.85985 0 1161300 -329.85985 -329.85985 -9.4501463e-07 3.3515731e-05 -5.1648484e-05 1.5297709e-05 -329.85985 0 1161400 -329.85985 -329.85985 -3.1311788e-06 -3.1529471e-06 2.0721299e-06 -8.3127193e-06 -329.85985 0 1161500 -329.85985 -329.85985 5.0649791e-08 5.5901284e-07 -3.0988654e-08 -3.7607482e-07 -329.85985 0 1161555 -329.85985 -329.85985 -3.8900148e-09 -6.2443619e-09 -5.7935179e-09 3.6783542e-10 -329.85985 0 Loop time of 0.564687 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8545236 -329.859849255 -329.859849255 Force two-norm initial, final = 1.22368 1.25997e-11 Force max component initial, final = 1.17957 7.75139e-12 Final line search alpha, max atom move = 1 7.75139e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46577 | 0.46577 | 0.46577 | 0.0 | 82.48 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 5.12 Comm | 0.018006 | 0.018006 | 0.018006 | 0.0 | 3.19 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.0512 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1161555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161555 -329.80417 -329.80417 262.26868 -57.029655 42.387969 801.44772 -329.80417 0 1161600 -329.80775 -329.80775 -37.49826 -16.178906 -62.134784 -34.181091 -329.80775 0 1161700 -329.8079 -329.8079 3.6516142 4.3904992 3.5860253 2.9783183 -329.8079 0 1161800 -329.8079 -329.8079 -0.010687984 0.84637247 0.24698361 -1.12542 -329.8079 0 1161900 -329.8079 -329.8079 -0.2840304 -0.0024416536 -1.1424716 0.29282202 -329.8079 0 1162000 -329.8079 -329.8079 0.088087448 0.16341039 0.094630118 0.0062218375 -329.8079 0 1162100 -329.8079 -329.8079 -0.010658936 0.017308921 -0.018584593 -0.030701135 -329.8079 0 1162200 -329.8079 -329.8079 -1.2356337e-05 -2.6564699e-05 -0.00010151146 9.1007143e-05 -329.8079 0 1162237 -329.8079 -329.8079 6.8360519e-05 3.8390935e-05 0.00017919827 -1.2507651e-05 -329.8079 0 Loop time of 0.510902 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 = -329.804172189 -329.807903656 -329.807903656 Force two-norm initial, final = 1.03203 2.59101e-07 Force max component initial, final = 0.994725 2.2246e-07 Final line search alpha, max atom move = 1 2.2246e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40931 | 0.40931 | 0.40931 | 0.0 | 80.12 Neigh | 0.038096 | 0.038096 | 0.038096 | 0.0 | 7.46 Comm | 0.016816 | 0.016816 | 0.016816 | 0.0 | 3.29 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.12 Other | | 0.04595 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 101 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 : 1162237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162237 -329.76361 -329.76361 205.87745 -54.631347 32.223152 640.04054 -329.76361 0 1162300 -329.76593 -329.76593 10.823185 6.6078001 14.429717 11.432038 -329.76593 0 1162400 -329.76597 -329.76597 0.068594438 -0.14441331 0.25393709 0.09625953 -329.76597 0 1162500 -329.76597 -329.76597 0.81066013 1.0233779 1.0031958 0.40540664 -329.76597 0 1162600 -329.76597 -329.76597 -1.2822466 -0.68840209 -1.1924349 -1.9659029 -329.76597 0 1162700 -329.76597 -329.76597 -0.00028720346 0.0016750902 -0.0030901768 0.00055347621 -329.76597 0 1162800 -329.76597 -329.76597 -1.4353561e-05 -3.2967629e-05 4.5048461e-05 -5.5141515e-05 -329.76597 0 1162900 -329.76597 -329.76597 -5.2534901e-06 -4.5637034e-05 2.247073e-05 7.4058338e-06 -329.76597 0 1163000 -329.76597 -329.76597 -6.739013e-07 -1.7509777e-07 -1.1099265e-06 -7.3667968e-07 -329.76597 0 1163028 -329.76597 -329.76597 -9.1163918e-08 -3.9655442e-07 3.8724281e-08 8.4338384e-08 -329.76597 0 Loop time of 0.531161 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 = -329.763608301 -329.765972264 -329.765972264 Force two-norm initial, final = 0.824667 5.20671e-10 Force max component initial, final = 0.794569 4.9243e-10 Final line search alpha, max atom move = 1 4.9243e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44073 | 0.44073 | 0.44073 | 0.0 | 82.97 Neigh | 0.025625 | 0.025625 | 0.025625 | 0.0 | 4.82 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.04742 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1163028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163028 -329.73283 -329.73283 155.977 -32.235514 23.345158 476.82135 -329.73283 0 1163100 -329.73412 -329.73412 -1.5975532 -1.9621142 -2.1687028 -0.66184269 -329.73412 0 1163200 -329.73414 -329.73414 1.6665289 0.9415122 3.6196004 0.4384742 -329.73414 0 1163300 -329.73414 -329.73414 -0.02016951 -0.068346461 0.085321005 -0.077483073 -329.73414 0 1163400 -329.73414 -329.73414 -0.0023099935 -0.011850291 -0.0039111018 0.0088314125 -329.73414 0 1163500 -329.73414 -329.73414 -4.9242795e-05 -0.00067237385 -0.00039795038 0.00092259584 -329.73414 0 1163600 -329.73414 -329.73414 -6.1459935e-06 -3.4450873e-05 -3.9856447e-06 1.9998537e-05 -329.73414 0 1163700 -329.73414 -329.73414 3.3493552e-08 4.2225284e-08 2.7259998e-08 3.0995372e-08 -329.73414 0 1163751 -329.73414 -329.73414 -2.2436206e-09 -9.8825669e-09 -1.0502139e-08 1.3653845e-08 -329.73414 0 Loop time of 0.48523 on 1 procs for 723 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 = -329.732827912 -329.734143625 -329.734143625 Force two-norm initial, final = 0.613512 6.58351e-11 Force max component initial, final = 0.592047 1.98483e-11 Final line search alpha, max atom move = 1 1.98483e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39796 | 0.39796 | 0.39796 | 0.0 | 82.02 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 6.02 Comm | 0.015271 | 0.015271 | 0.015271 | 0.0 | 3.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.12 Other | | 0.04209 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1163751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163751 -329.71238 -329.71238 109.5171 -0.046896647 15.408467 313.18974 -329.71238 0 1163800 -329.71294 -329.71294 9.1464587 15.947356 2.4580059 9.0340146 -329.71294 0 1163900 -329.71295 -329.71295 -0.050508337 -0.16802475 -0.10355373 0.12005346 -329.71295 0 1164000 -329.71295 -329.71295 -0.1771695 -0.27771694 -0.64813863 0.39434708 -329.71295 0 1164100 -329.71295 -329.71295 -0.041306977 -0.052339591 -0.10943331 0.037851966 -329.71295 0 1164200 -329.71295 -329.71295 0.13542894 0.21732274 0.064362205 0.12460189 -329.71295 0 1164300 -329.71295 -329.71295 4.2066374e-05 0.00010067742 -9.690978e-05 0.00012243148 -329.71295 0 1164400 -329.71295 -329.71295 1.909154e-06 -3.7768457e-05 1.8028728e-05 2.5467191e-05 -329.71295 0 1164500 -329.71295 -329.71295 -2.0800036e-06 5.2368236e-06 -8.9054275e-06 -2.5714069e-06 -329.71295 0 1164600 -329.71295 -329.71295 -6.9138203e-09 6.2771808e-09 1.3696857e-08 -4.0715499e-08 -329.71295 0 1164639 -329.71295 -329.71295 -2.798882e-10 6.489915e-09 -3.057959e-09 -4.2716205e-09 -329.71295 0 Loop time of 0.566512 on 1 procs for 888 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 = -329.712375711 -329.712953997 -329.712953997 Force two-norm initial, final = 0.402262 1.13805e-11 Force max component initial, final = 0.388926 8.0602e-12 Final line search alpha, max atom move = 1 8.0602e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48433 | 0.48433 | 0.48433 | 0.0 | 85.49 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.34 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 3.00 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05111 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1164639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164639 -329.70298 -329.70298 54.619563 12.631446 7.2017068 144.02553 -329.70298 0 1164700 -329.70311 -329.70311 -1.0318455 -1.017156 -0.58762339 -1.4907571 -329.70311 0 1164800 -329.70311 -329.70311 -0.47321484 -0.98083126 -0.31471099 -0.12410227 -329.70311 0 1164900 -329.70311 -329.70311 -0.89198511 -0.54752803 -0.68451848 -1.4439088 -329.70311 0 1165000 -329.70311 -329.70311 0.014781296 0.91594037 -1.1880907 0.31649425 -329.70311 0 1165100 -329.70311 -329.70311 0.017238934 -0.11971931 -0.1955997 0.3670358 -329.70311 0 1165200 -329.70311 -329.70311 0.028970064 0.010446615 -0.0070370888 0.083500665 -329.70311 0 1165300 -329.70311 -329.70311 -0.0085717134 0.005876088 0.011435698 -0.043026926 -329.70311 0 1165400 -329.70311 -329.70311 -8.4489103e-05 -0.00013601971 -0.00030034528 0.00018289768 -329.70311 0 1165500 -329.70311 -329.70311 1.7000734e-06 3.8598052e-05 -2.8205705e-05 -5.2921272e-06 -329.70311 0 1165600 -329.70311 -329.70311 1.4979818e-08 2.4506911e-08 6.0305682e-08 -3.9873139e-08 -329.70311 0 1165617 -329.70311 -329.70311 -5.4320423e-09 1.0452721e-08 -1.9286822e-09 -2.4820166e-08 -329.70311 0 Loop time of 0.624005 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 = -329.702975472 -329.703109956 -329.703109956 Force two-norm initial, final = 0.186161 5.35251e-11 Force max component initial, final = 0.178871 3.08252e-11 Final line search alpha, max atom move = 1 3.08252e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53812 | 0.53812 | 0.53812 | 0.0 | 86.24 Neigh | 0.009691 | 0.009691 | 0.009691 | 0.0 | 1.55 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 2.95 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.13 Other | | 0.05679 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 28 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 : 1165617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165617 -329.70496 -329.70496 -11.061292 -2.2912941 -1.4066229 -29.485958 -329.70496 0 1165700 -329.70498 -329.70498 -0.58429833 -0.24319273 0.035759681 -1.5454619 -329.70498 0 1165800 -329.70498 -329.70498 -0.26561274 -0.67642369 0.054853962 -0.1752685 -329.70498 0 1165900 -329.70498 -329.70498 -0.093737316 -0.40661834 0.40638983 -0.28098344 -329.70498 0 1166000 -329.70498 -329.70498 -0.50382821 -0.39451649 -0.62383475 -0.49313338 -329.70498 0 1166100 -329.70498 -329.70498 2.1843866e-05 0.0013199066 0.00041796322 -0.0016723383 -329.70498 0 1166189 -329.70498 -329.70498 -0.0010555648 -0.0011503133 -0.0027638705 0.00074748944 -329.70498 0 Loop time of 0.362756 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704959239 -329.704978747 -329.704978747 Force two-norm initial, final = 0.041117 3.87088e-06 Force max component initial, final = 0.0366217 3.4327e-06 Final line search alpha, max atom move = 1 3.4327e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3155 | 0.3155 | 0.3155 | 0.0 | 86.97 Neigh | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.87 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.93 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.13 Other | | 0.03291 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 10 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 : 1166189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166189 -329.71819 -329.71819 -71.706375 -10.899678 -9.3834986 -194.83595 -329.71819 0 1166200 -329.71841 -329.71841 20.150696 42.077003 19.794127 -1.4190415 -329.71841 0 1166300 -329.71844 -329.71844 -0.067298558 0.07381792 0.0097157015 -0.2854293 -329.71844 0 1166400 -329.71844 -329.71844 -0.10903194 -0.27197459 0.096193278 -0.15131452 -329.71844 0 1166500 -329.71844 -329.71844 -0.0098169711 0.01288033 -0.023536643 -0.018794601 -329.71844 0 1166600 -329.71844 -329.71844 0.017505731 -0.10545004 0.078418811 0.079548425 -329.71844 0 1166700 -329.71844 -329.71844 0.00052668136 0.0007083874 0.0011912483 -0.00031959164 -329.71844 0 1166800 -329.71844 -329.71844 2.7505347e-06 -1.8149377e-05 3.8066225e-05 -1.1665244e-05 -329.71844 0 1166900 -329.71844 -329.71844 -3.9790263e-07 -5.0800095e-08 -7.5500045e-07 -3.8790735e-07 -329.71844 0 1166963 -329.71844 -329.71844 -6.1926582e-09 -3.3715124e-09 -2.4822222e-09 -1.272424e-08 -329.71844 0 Loop time of 0.501555 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 = -329.718191558 -329.718437973 -329.718437973 Force two-norm initial, final = 0.251143 2.52766e-11 Force max component initial, final = 0.241985 1.58035e-11 Final line search alpha, max atom move = 1 1.58035e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4281 | 0.4281 | 0.4281 | 0.0 | 85.35 Neigh | 0.012558 | 0.012558 | 0.012558 | 0.0 | 2.50 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.97 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.12 Other | | 0.04528 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1166963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166963 -329.74214 -329.74214 -117.15213 9.33459 -16.005876 -344.7851 -329.74214 0 1167000 -329.74287 -329.74287 -4.0897264 2.4973247 -3.0027177 -11.763786 -329.74287 0 1167100 -329.7429 -329.7429 -1.4922957 -6.2772836 4.1085418 -2.3081455 -329.7429 0 1167200 -329.7429 -329.7429 -0.42227922 0.044305518 -1.2648429 -0.046300258 -329.7429 0 1167300 -329.7429 -329.7429 -0.29614315 -0.7489933 0.09151452 -0.23095065 -329.7429 0 1167400 -329.7429 -329.7429 -0.00026316767 -0.00075708572 -0.00087571958 0.00084330231 -329.7429 0 1167500 -329.7429 -329.7429 -3.4393075e-05 -4.3884061e-05 -1.6549283e-05 -4.2745882e-05 -329.7429 0 1167593 -329.7429 -329.7429 3.9379233e-06 1.2408472e-06 -2.803503e-06 1.3376426e-05 -329.7429 0 Loop time of 0.420626 on 1 procs for 630 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 = -329.742144647 -329.742900808 -329.742900808 Force two-norm initial, final = 0.443321 1.7078e-08 Force max component initial, final = 0.428192 1.66128e-08 Final line search alpha, max atom move = 1 1.66128e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35253 | 0.35253 | 0.35253 | 0.0 | 83.81 Neigh | 0.017599 | 0.017599 | 0.017599 | 0.0 | 4.18 Comm | 0.012862 | 0.012862 | 0.012862 | 0.0 | 3.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.12 Other | | 0.03699 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167593 -329.77612 -329.77612 -156.79801 37.711622 -22.134753 -485.97089 -329.77612 0 1167600 -329.77733 -329.77733 -19.202568 -17.601644 2.4199721 -42.426033 -329.77733 0 1167700 -329.77764 -329.77764 -2.7942386 -10.421121 -3.6832121 5.7216168 -329.77764 0 1167800 -329.77765 -329.77765 -0.050381515 0.10640271 -0.18817865 -0.069368607 -329.77765 0 1167900 -329.77765 -329.77765 0.0025724674 0.049575448 -0.057535437 0.015677391 -329.77765 0 1168000 -329.77765 -329.77765 -1.2120636e-05 0.00039228523 -0.0003561634 -7.2483738e-05 -329.77765 0 1168100 -329.77765 -329.77765 2.5146556e-07 5.7291631e-07 3.3900449e-07 -1.5752413e-07 -329.77765 0 1168200 -329.77765 -329.77765 5.466063e-09 8.2263204e-09 1.9540127e-09 6.2178559e-09 -329.77765 0 1168245 -329.77765 -329.77765 -1.2495786e-09 -1.9714703e-09 -1.8117057e-09 3.4440153e-11 -329.77765 0 Loop time of 0.431739 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776123637 -329.777646243 -329.777646243 Force two-norm initial, final = 0.626109 4.36821e-12 Force max component initial, final = 0.603468 2.44762e-12 Final line search alpha, max atom move = 1 2.44762e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35989 | 0.35989 | 0.35989 | 0.0 | 83.36 Neigh | 0.020673 | 0.020673 | 0.020673 | 0.0 | 4.79 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 3.05 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Other | | 0.03734 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1168245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168245 -329.81983 -329.81983 -202.35273 48.672788 -29.244524 -626.48646 -329.81983 0 1168300 -329.82238 -329.82238 -2.2809485 -1.3538188 -4.475505 -1.0135216 -329.82238 0 1168400 -329.82241 -329.82241 0.97849341 1.2513185 1.5747183 0.10944345 -329.82241 0 1168500 -329.82241 -329.82241 0.89341162 0.73812155 0.89187162 1.0502417 -329.82241 0 1168600 -329.82241 -329.82241 -0.10977291 -0.10662701 -0.10145865 -0.12123306 -329.82241 0 1168700 -329.82241 -329.82241 0.0040702615 0.0054600974 -0.0040667478 0.010817435 -329.82241 0 1168800 -329.82241 -329.82241 -0.0003084673 -0.0041903648 0.002071737 0.0011932259 -329.82241 0 1168855 -329.82241 -329.82241 -3.3826608e-05 0.00013008414 2.095381e-05 -0.00025251777 -329.82241 0 Loop time of 0.422394 on 1 procs for 610 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 = -329.819830132 -329.822411271 -329.822411271 Force two-norm initial, final = 0.806866 9.86058e-07 Force max component initial, final = 0.777846 3.13554e-07 Final line search alpha, max atom move = 1 3.13554e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34923 | 0.34923 | 0.34923 | 0.0 | 82.68 Neigh | 0.022903 | 0.022903 | 0.022903 | 0.0 | 5.42 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 3.09 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.0366 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1168855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168855 -329.87357 -329.87357 -254.1556 40.647168 -37.726947 -765.38702 -329.87357 0 1168900 -329.8774 -329.8774 2.4902221 -30.726817 23.010718 15.186766 -329.8774 0 1169000 -329.87751 -329.87751 -0.27703447 1.0950057 1.4829015 -3.4090106 -329.87751 0 1169100 -329.87751 -329.87751 -0.041859788 0.21544666 -0.23430183 -0.1067242 -329.87751 0 1169200 -329.87751 -329.87751 -0.17461615 -0.16790912 -0.60155515 0.24561581 -329.87751 0 1169300 -329.87751 -329.87751 -0.0028187888 -0.0020969913 -0.0056261286 -0.00073324657 -329.87751 0 1169400 -329.87751 -329.87751 -0.00012318413 -0.00014903553 1.5373943e-06 -0.00022205424 -329.87751 0 1169500 -329.87751 -329.87751 -1.5368114e-07 7.4363871e-07 -1.6144439e-06 4.0976182e-07 -329.87751 0 1169567 -329.87751 -329.87751 -1.4120868e-08 -1.2377574e-08 -1.9329859e-08 -1.065517e-08 -329.87751 0 Loop time of 0.483993 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 = -329.873572437 -329.877513534 -329.877513534 Force two-norm initial, final = 0.984029 5.14399e-11 Force max component initial, final = 0.950128 2.39899e-11 Final line search alpha, max atom move = 1 2.39899e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40311 | 0.40311 | 0.40311 | 0.0 | 83.29 Neigh | 0.023722 | 0.023722 | 0.023722 | 0.0 | 4.90 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 3.06 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.04166 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1169567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169567 -329.93776 -329.93776 -301.35108 30.86988 -45.067777 -889.85536 -329.93776 0 1169600 -329.94295 -329.94295 -24.52853 5.4457662 -31.597024 -47.434331 -329.94295 0 1169700 -329.94322 -329.94322 -2.6982852 -3.7160308 -2.1538125 -2.2250123 -329.94322 0 1169800 -329.94323 -329.94323 -3.5224841 -6.075864 -5.6282252 1.1366371 -329.94323 0 1169900 -329.94323 -329.94323 -0.2474215 -0.55905673 -0.48984007 0.30663231 -329.94323 0 1170000 -329.94323 -329.94323 -0.48693922 -0.70996762 -0.29974137 -0.45110868 -329.94323 0 1170100 -329.94323 -329.94323 0.0020709675 -0.016677778 0.0049269948 0.017963686 -329.94323 0 1170200 -329.94323 -329.94323 -0.014801308 0.093019632 -0.14867072 0.011247161 -329.94323 0 1170300 -329.94323 -329.94323 -0.0020048242 0.016341689 -0.074215137 0.051858976 -329.94323 0 1170377 -329.94323 -329.94323 4.8897998e-05 0.00038879446 0.00043400783 -0.0006761083 -329.94323 0 Loop time of 0.587016 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 = -329.937760378 -329.943233004 -329.943233004 Force two-norm initial, final = 1.14314 2.33081e-06 Force max component initial, final = 1.10438 8.39215e-07 Final line search alpha, max atom move = 1 8.39215e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48494 | 0.48494 | 0.48494 | 0.0 | 82.61 Neigh | 0.030221 | 0.030221 | 0.030221 | 0.0 | 5.15 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 3.13 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.05265 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1170377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170377 -330.01173 -330.01173 -331.30319 33.22624 -47.698856 -979.43695 -330.01173 0 1170400 -330.0181 -330.0181 42.640658 75.431776 69.773635 -17.283436 -330.0181 0 1170500 -330.01859 -330.01859 -0.64959832 1.6327491 4.9429706 -8.5245146 -330.01859 0 1170600 -330.01861 -330.01861 -2.0678883 -4.7562324 -3.908191 2.4607586 -330.01861 0 1170700 -330.01861 -330.01861 -0.87650192 -0.51223408 -0.8121687 -1.305103 -330.01861 0 1170800 -330.01861 -330.01861 0.057805217 0.19539217 -0.16753257 0.14555605 -330.01861 0 1170900 -330.01861 -330.01861 0.018817559 0.06797018 0.0085671346 -0.020084639 -330.01861 0 1171000 -330.01861 -330.01861 0.00072078201 0.00090416043 0.00064952206 0.00060866355 -330.01861 0 1171100 -330.01861 -330.01861 -0.00037906211 -0.00069261595 -0.00076171756 0.00031714718 -330.01861 0 1171200 -330.01861 -330.01861 8.9632155e-09 7.2829057e-08 -4.4005204e-08 -1.9342069e-09 -330.01861 0 1171227 -330.01861 -330.01861 9.8263175e-09 5.3311328e-09 1.4452468e-08 9.6953517e-09 -330.01861 0 Loop time of 0.596685 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 = -330.01172957 -330.018606669 -330.018606669 Force two-norm initial, final = 1.25874 2.59505e-11 Force max component initial, final = 1.21521 1.79262e-11 Final line search alpha, max atom move = 1 1.79262e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49195 | 0.49195 | 0.49195 | 0.0 | 82.45 Neigh | 0.033182 | 0.033182 | 0.033182 | 0.0 | 5.56 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 3.11 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.13 Other | | 0.05205 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 99 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 : 1171227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171227 -330.09271 -330.09271 -342.79554 37.954287 -46.323 -1020.0179 -330.09271 0 1171300 -330.10048 -330.10048 37.995083 50.023798 6.7793023 57.182149 -330.10048 0 1171400 -330.10056 -330.10056 1.8313631 2.4237916 -0.36874941 3.4390472 -330.10056 0 1171500 -330.10056 -330.10056 1.6393191 1.1344619 3.6519206 0.13157472 -330.10056 0 1171600 -330.10057 -330.10057 1.252756 3.3746673 -3.5808387 3.9644395 -330.10057 0 1171700 -330.10057 -330.10057 -0.52938208 -0.75465492 -0.8460965 0.012605195 -330.10057 0 1171800 -330.10057 -330.10057 -0.026588472 -0.018208227 -0.013399894 -0.048157294 -330.10057 0 1171900 -330.10057 -330.10057 -0.011652332 -0.048816716 0.05907666 -0.045216941 -330.10057 0 1172000 -330.10057 -330.10057 -0.00021861596 0.0026029018 -0.0007089077 -0.0025498419 -330.10057 0 1172100 -330.10057 -330.10057 -8.2302307e-06 -1.933456e-05 -2.3751675e-05 1.8395543e-05 -330.10057 0 1172200 -330.10057 -330.10057 2.7604674e-08 -2.8650753e-09 5.0407555e-08 3.5271541e-08 -330.10057 0 1172300 -330.10057 -330.10057 6.2560436e-09 3.6700105e-08 1.6079404e-08 -3.4011378e-08 -330.10057 0 1172396 -330.10057 -330.10057 -1.4313513e-09 -6.5609022e-09 5.1244823e-09 -2.857634e-09 -330.10057 0 Loop time of 0.843661 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.092708413 -330.100569518 -330.100569518 Force two-norm initial, final = 1.31259 1.23216e-11 Force max component initial, final = 1.26518 8.13342e-12 Final line search alpha, max atom move = 1 8.13342e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70424 | 0.70424 | 0.70424 | 0.0 | 83.47 Neigh | 0.037202 | 0.037202 | 0.037202 | 0.0 | 4.41 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 3.04 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.13 Other | | 0.07536 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 100 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 : 1172396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172396 -330.17589 -330.17589 -343.17199 24.661203 -44.193037 -1009.9841 -330.17589 0 1172400 -330.17855 -330.17855 -953.01759 -1555.3516 -1161.5297 -142.17151 -330.17855 0 1172500 -330.18412 -330.18412 9.5189367 21.257663 11.740733 -4.4415856 -330.18412 0 1172600 -330.18415 -330.18415 -0.3113977 -0.012592273 -0.82321651 -0.09838432 -330.18415 0 1172700 -330.18415 -330.18415 0.18224989 -0.1309313 0.19591624 0.48176472 -330.18415 0 1172800 -330.18415 -330.18415 -0.025517547 -0.13005629 0.022286567 0.031217087 -330.18415 0 1172900 -330.18415 -330.18415 0.0066167259 0.021589954 -0.0025805439 0.00084076764 -330.18415 0 1173000 -330.18415 -330.18415 0.036799814 0.0075152237 0.056115419 0.0467688 -330.18415 0 1173100 -330.18415 -330.18415 0.00028906369 0.034201795 -0.013758857 -0.019575747 -330.18415 0 1173200 -330.18415 -330.18415 -2.4263051e-07 2.8765781e-05 -4.1142852e-06 -2.5379388e-05 -330.18415 0 1173300 -330.18415 -330.18415 4.0021213e-08 2.7132777e-08 2.4147361e-08 6.8783501e-08 -330.18415 0 1173331 -330.18415 -330.18415 -3.9060891e-09 -4.6856783e-09 -3.0140749e-09 -4.0185142e-09 -330.18415 0 Loop time of 0.632318 on 1 procs for 935 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 = -330.175894764 -330.184148432 -330.184148432 Force two-norm initial, final = 1.30151 1.15543e-11 Force max component initial, final = 1.25235 5.80688e-12 Final line search alpha, max atom move = 1 5.80688e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52629 | 0.52629 | 0.52629 | 0.0 | 83.23 Neigh | 0.031867 | 0.031867 | 0.031867 | 0.0 | 5.04 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 3.04 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.05406 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1173331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173331 -330.25518 -330.25518 -333.29769 -12.259663 -40.700553 -946.93285 -330.25518 0 1173400 -330.26292 -330.26292 6.4227152 6.6689771 2.8050193 9.7941492 -330.26292 0 1173500 -330.26304 -330.26304 -0.28184355 -0.12709492 -0.020023727 -0.698412 -330.26304 0 1173600 -330.26305 -330.26305 -0.14903666 0.05306892 -0.57889422 0.078715315 -330.26305 0 1173700 -330.26305 -330.26305 0.01496246 -0.10178563 0.051523586 0.095149423 -330.26305 0 1173800 -330.26305 -330.26305 0.045311377 0.057155167 0.064976707 0.013802258 -330.26305 0 1173900 -330.26305 -330.26305 0.00030145723 -0.0017621869 -0.0032647255 0.0059312841 -330.26305 0 1174000 -330.26305 -330.26305 -7.9388153e-05 -0.0043007987 0.0010542855 0.0030083487 -330.26305 0 1174100 -330.26305 -330.26305 -9.0979265e-11 6.8857479e-09 3.8021213e-08 -4.5179898e-08 -330.26305 0 1174143 -330.26305 -330.26305 9.7871643e-09 -2.7083448e-08 3.1445954e-08 2.4998987e-08 -330.26305 0 Loop time of 0.563083 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255180345 -330.263047302 -330.263047302 Force two-norm initial, final = 1.22221 1.15853e-10 Force max component initial, final = 1.17382 3.89699e-11 Final line search alpha, max atom move = 1 3.89699e-11 Iterations, force evaluations = 812 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46185 | 0.46185 | 0.46185 | 0.0 | 82.02 Neigh | 0.034652 | 0.034652 | 0.034652 | 0.0 | 6.15 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 3.11 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.11 Other | | 0.0483 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 107 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 : 1174143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174143 -330.32358 -330.32358 -301.56871 -60.832622 -30.666137 -813.20737 -330.32358 0 1174200 -330.32978 -330.32978 -37.11727 -28.671463 -54.000524 -28.679823 -330.32978 0 1174300 -330.32997 -330.32997 -0.98900702 1.597384 2.5357124 -7.1001174 -330.32997 0 1174400 -330.32999 -330.32999 0.020311651 0.17913146 0.70458939 -0.8227859 -330.32999 0 1174500 -330.32999 -330.32999 -0.019669721 -0.020405367 -0.035111008 -0.0034927895 -330.32999 0 1174600 -330.32999 -330.32999 -0.016906657 -0.014277314 -0.018782414 -0.017660244 -330.32999 0 1174700 -330.32999 -330.32999 -0.00054145443 0.00042019009 -0.00050751532 -0.001537038 -330.32999 0 1174800 -330.32999 -330.32999 -3.1172662e-06 9.2674373e-06 -1.3433492e-05 -5.1857445e-06 -330.32999 0 1174895 -330.32999 -330.32999 4.164154e-08 4.42847e-08 3.2956116e-08 4.7683803e-08 -330.32999 0 Loop time of 0.523883 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323581473 -330.329988702 -330.329988702 Force two-norm initial, final = 1.0537 9.37947e-10 Force max component initial, final = 1.00777 2.50993e-10 Final line search alpha, max atom move = 1 2.50993e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42166 | 0.42166 | 0.42166 | 0.0 | 80.49 Neigh | 0.040882 | 0.040882 | 0.040882 | 0.0 | 7.80 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 3.19 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.0439 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 128 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 : 1174895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174895 -330.37365 -330.37365 -225.51826 -95.79586 -6.1180158 -574.6409 -330.37365 0 1174900 -330.37614 -330.37614 -131.22356 -57.018205 -566.55069 229.89822 -330.37614 0 1175000 -330.37733 -330.37733 0.23582019 0.74564295 3.4733363 -3.5115187 -330.37733 0 1175100 -330.37735 -330.37735 -1.5617422 -2.461767 -0.54365291 -1.6798065 -330.37735 0 1175200 -330.37735 -330.37735 0.1076238 0.16951678 0.068063025 0.085291587 -330.37735 0 1175300 -330.37735 -330.37735 0.031438067 0.097959419 0.14368212 -0.14732733 -330.37735 0 1175400 -330.37735 -330.37735 -9.1943707e-05 -0.00029271575 0.0019947472 -0.0019778625 -330.37735 0 1175402 -330.37735 -330.37735 -2.2924693e-05 -0.00010480377 3.4569091e-05 1.460602e-06 -330.37735 0 Loop time of 0.414307 on 1 procs for 507 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 = -330.373648613 -330.377353144 -330.377353144 Force two-norm initial, final = 0.753183 6.23906e-07 Force max component initial, final = 0.711934 1.38624e-07 Final line search alpha, max atom move = 1 1.38624e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32537 | 0.32537 | 0.32537 | 0.0 | 78.53 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 9.18 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.13 Other | | 0.03638 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175402 -330.39909 -330.39909 -90.923975 -94.490893 38.138176 -216.41921 -330.39909 0 1175500 -330.39983 -330.39983 -2.4631662 -10.779072 4.8535558 -1.4639828 -330.39983 0 1175600 -330.39984 -330.39984 0.36548038 -4.6729518 1.5319353 4.2374577 -330.39984 0 1175700 -330.39984 -330.39984 0.59206766 -0.13810372 1.0660995 0.84820717 -330.39984 0 1175800 -330.39984 -330.39984 0.12327268 0.15277906 0.060964886 0.15607409 -330.39984 0 1175900 -330.39984 -330.39984 0.091689811 -0.0086099368 0.18157753 0.10210184 -330.39984 0 1176000 -330.39984 -330.39984 0.062770336 0.10961006 0.038621828 0.040079121 -330.39984 0 1176100 -330.39984 -330.39984 0.10475994 -0.010721663 0.2315343 0.09346718 -330.39984 0 1176200 -330.39984 -330.39984 0.01288508 0.014844326 0.0098995459 0.01391137 -330.39984 0 1176300 -330.39984 -330.39984 -5.6974133e-07 -1.2601306e-05 -2.8262222e-05 3.9154304e-05 -330.39984 0 1176400 -330.39984 -330.39984 -2.3304104e-07 -2.2277794e-07 -1.2648761e-07 -3.4985758e-07 -330.39984 0 1176431 -330.39984 -330.39984 4.4652379e-08 6.4497658e-08 4.6583474e-08 2.2876006e-08 -330.39984 0 Loop time of 0.684827 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399087089 -330.399843327 -330.399843327 Force two-norm initial, final = 0.310701 1.67287e-10 Force max component initial, final = 0.268067 7.98854e-11 Final line search alpha, max atom move = 1 7.98854e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58385 | 0.58385 | 0.58385 | 0.0 | 85.26 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.84 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 2.97 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.11 Other | | 0.0602 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1176431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176431 -330.3962 -330.3962 92.310789 -71.761288 107.12605 241.56761 -330.3962 0 1176500 -330.3968 -330.3968 -8.1413396 -9.6223507 12.201796 -27.003464 -330.3968 0 1176600 -330.39681 -330.39681 -1.9609907 -0.87628833 -0.85006005 -4.1566237 -330.39681 0 1176700 -330.39681 -330.39681 -0.27125464 -0.36130129 -0.32941935 -0.12304329 -330.39681 0 1176800 -330.39681 -330.39681 -0.17130307 -0.056095057 -0.1493176 -0.30849654 -330.39681 0 1176900 -330.39681 -330.39681 -0.00053130656 -0.00032463201 -0.00070958777 -0.00055969991 -330.39681 0 1176979 -330.39681 -330.39681 3.3543177e-08 -1.1736475e-05 -5.620436e-06 1.7457541e-05 -330.39681 0 Loop time of 0.371696 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39620493 -330.39681114 -330.39681114 Force two-norm initial, final = 0.352348 3.02108e-08 Force max component initial, final = 0.299189 2.16202e-08 Final line search alpha, max atom move = 1 2.16202e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30896 | 0.30896 | 0.30896 | 0.0 | 83.12 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 5.08 Comm | 0.011339 | 0.011339 | 0.011339 | 0.0 | 3.05 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.12 Other | | 0.03199 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1176979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176979 -330.36842 -330.36842 209.58442 -86.44223 157.38597 557.80952 -330.36842 0 1177000 -330.37071 -330.37071 8.3556283 22.484189 -19.957425 22.54012 -330.37071 0 1177100 -330.37089 -330.37089 -0.45341783 -1.3135831 -0.02712474 -0.019545602 -330.37089 0 1177200 -330.37089 -330.37089 0.71798173 1.1445846 0.32023545 0.68912514 -330.37089 0 1177300 -330.37089 -330.37089 -0.42572732 -0.25111057 -0.68325257 -0.34281883 -330.37089 0 1177400 -330.37089 -330.37089 0.00085834095 0.0069800829 -0.016779066 0.012374006 -330.37089 0 1177500 -330.37089 -330.37089 0.00060074792 -0.00037831537 0.00021722952 0.0019633296 -330.37089 0 1177562 -330.37089 -330.37089 7.9864204e-06 5.292429e-05 -8.6390398e-05 5.7425369e-05 -330.37089 0 Loop time of 0.385537 on 1 procs for 583 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 = -330.368424406 -330.370892109 -330.370892109 Force two-norm initial, final = 0.753759 1.48594e-07 Force max component initial, final = 0.690913 1.07008e-07 Final line search alpha, max atom move = 1 1.07008e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32234 | 0.32234 | 0.32234 | 0.0 | 83.61 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 4.55 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 3.04 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.0334 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1177562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177562 -330.32463 -330.32463 257.69784 -114.5463 176.22918 711.41065 -330.32463 0 1177600 -330.32831 -330.32831 57.267929 97.311054 59.664844 14.82789 -330.32831 0 1177700 -330.32842 -330.32842 1.9631786 2.4107177 -2.375908 5.8547261 -330.32842 0 1177800 -330.32842 -330.32842 -1.2080106 -0.37643201 -1.4074532 -1.8401466 -330.32842 0 1177900 -330.32842 -330.32842 0.22801296 -0.56554002 0.66698459 0.5825943 -330.32842 0 1178000 -330.32842 -330.32842 0.021800864 -0.013388159 0.048427171 0.03036358 -330.32842 0 1178100 -330.32842 -330.32842 0.039820984 0.044545575 0.039412655 0.035504722 -330.32842 0 1178200 -330.32842 -330.32842 0.0023783655 -0.0085276738 0.025883017 -0.010220247 -330.32842 0 1178300 -330.32842 -330.32842 0.025830918 0.024138426 0.023464626 0.0298897 -330.32842 0 1178356 -330.32842 -330.32842 -8.556209e-05 -0.0001761652 -0.00012204541 4.1524342e-05 -330.32842 0 Loop time of 0.52215 on 1 procs for 794 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 = -330.32463361 -330.328424044 -330.328424044 Force two-norm initial, final = 0.954711 6.71175e-07 Force max component initial, final = 0.881295 2.18335e-07 Final line search alpha, max atom move = 1 2.18335e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43893 | 0.43893 | 0.43893 | 0.0 | 84.06 Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 4.04 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 3.04 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.12 Other | | 0.04552 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1178356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178356 -330.27228 -330.27228 269.56019 -133.11853 175.77705 766.02206 -330.27228 0 1178400 -330.27642 -330.27642 -11.333483 14.035577 -49.486179 1.450154 -330.27642 0 1178500 -330.2765 -330.2765 -3.7174127 0.447026 -7.5565816 -4.0426825 -330.2765 0 1178600 -330.27651 -330.27651 0.4451002 0.29667842 -0.07255845 1.1111806 -330.27651 0 1178700 -330.27651 -330.27651 0.020090648 -1.0607232 -0.03546448 1.1564597 -330.27651 0 1178800 -330.27651 -330.27651 -0.00792052 -0.069717048 0.12280956 -0.076854076 -330.27651 0 1178900 -330.27651 -330.27651 -0.0083303448 -0.0095163926 -0.0064681191 -0.0090065226 -330.27651 0 1179000 -330.27651 -330.27651 -4.2162163e-05 0.00051115034 -0.00023916655 -0.00039847028 -330.27651 0 1179100 -330.27651 -330.27651 -2.9179786e-07 1.1435628e-05 -1.241056e-05 9.9538024e-08 -330.27651 0 1179193 -330.27651 -330.27651 1.2891633e-08 8.8057812e-09 1.7400412e-08 1.2468707e-08 -330.27651 0 Loop time of 0.587461 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272276422 -330.276511658 -330.276511658 Force two-norm initial, final = 1.02581 2.95454e-11 Force max component initial, final = 0.949111 2.1561e-11 Final line search alpha, max atom move = 1 2.1561e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48485 | 0.48485 | 0.48485 | 0.0 | 82.53 Neigh | 0.031877 | 0.031877 | 0.031877 | 0.0 | 5.43 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 3.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.05153 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179193 -330.21739 -330.21739 261.82333 -133.2133 164.11626 754.56703 -330.21739 0 1179200 -330.22022 -330.22022 -23.373711 -30.094209 14.320794 -54.347718 -330.22022 0 1179300 -330.22138 -330.22138 4.3462246 3.5125624 5.1458803 4.3802311 -330.22138 0 1179400 -330.22138 -330.22138 0.28804669 0.70517298 0.1580067 0.00096038144 -330.22138 0 1179500 -330.22138 -330.22138 -0.006020954 -0.038740194 0.068615903 -0.047938571 -330.22138 0 1179600 -330.22138 -330.22138 7.3552216e-05 -9.8428802e-05 5.072751e-05 0.00026835794 -330.22138 0 1179700 -330.22138 -330.22138 7.4832453e-06 -0.00010107999 1.2380291e-05 0.00011114943 -330.22138 0 1179800 -330.22138 -330.22138 1.7724094e-06 2.0575958e-06 2.2411456e-06 1.0184868e-06 -330.22138 0 1179900 -330.22138 -330.22138 -1.6790397e-08 -2.6164884e-08 -7.5366638e-08 5.1160331e-08 -330.22138 0 1180000 -330.22138 -330.22138 -5.0662117e-09 -1.8429224e-09 -5.9012127e-09 -7.4545e-09 -330.22138 0 1180009 -330.22138 -330.22138 5.288219e-10 -9.0937999e-10 -2.9547729e-09 5.4506186e-09 -330.22138 0 Loop time of 0.550047 on 1 procs for 816 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.217389845 -330.221382371 -330.221382371 Force two-norm initial, final = 1.00809 9.48366e-12 Force max component initial, final = 0.935086 6.75349e-12 Final line search alpha, max atom move = 1 6.75349e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46286 | 0.46286 | 0.46286 | 0.0 | 84.15 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 3.82 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 3.05 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.04858 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1180009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180009 -330.16475 -330.16475 243.7331 -112.05074 146.62691 696.62315 -330.16475 0 1180100 -330.16806 -330.16806 -2.8156171 -4.7718918 0.45096377 -4.1259232 -330.16806 0 1180200 -330.16808 -330.16808 0.3883208 -0.60047094 3.2472614 -1.4818281 -330.16808 0 1180300 -330.16808 -330.16808 0.32357429 1.1007654 -0.29907579 0.16903322 -330.16808 0 1180400 -330.16808 -330.16808 0.028093841 0.066331833 0.026376055 -0.0084263647 -330.16808 0 1180469 -330.16808 -330.16808 0.0074773035 0.0086596214 0.005423952 0.0083483371 -330.16808 0 Loop time of 0.319961 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 = -330.164747327 -330.168078235 -330.168078235 Force two-norm initial, final = 0.926883 1.73692e-05 Force max component initial, final = 0.863435 1.07372e-05 Final line search alpha, max atom move = 1 1.07372e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25727 | 0.25727 | 0.25727 | 0.0 | 80.41 Neigh | 0.024661 | 0.024661 | 0.024661 | 0.0 | 7.71 Comm | 0.010358 | 0.010358 | 0.010358 | 0.0 | 3.24 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.11 Other | | 0.02723 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1180469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180469 -330.11801 -330.11801 217.72777 -76.766914 125.1553 604.79491 -330.11801 0 1180500 -330.1204 -330.1204 -2.50342 3.6088134 -1.8931875 -9.2258858 -330.1204 0 1180600 -330.12049 -330.12049 -0.19862069 -0.13251962 -0.75701196 0.29366951 -330.12049 0 1180700 -330.12049 -330.12049 -0.0073235856 0.026642888 0.075881192 -0.12449484 -330.12049 0 1180800 -330.12049 -330.12049 0.0089275217 0.038987137 -0.016289219 0.004084647 -330.12049 0 1180900 -330.12049 -330.12049 -1.7326592e-05 8.8420962e-06 -9.8414551e-06 -5.0980418e-05 -330.12049 0 1180942 -330.12049 -330.12049 1.1547741e-08 1.4929854e-07 1.4633305e-07 -2.6098837e-07 -330.12049 0 Loop time of 0.316682 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.118013896 -330.120490653 -330.120490653 Force two-norm initial, final = 0.80041 9.01814e-10 Force max component initial, final = 0.749748 3.23509e-10 Final line search alpha, max atom move = 1 3.23509e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26489 | 0.26489 | 0.26489 | 0.0 | 83.65 Neigh | 0.014022 | 0.014022 | 0.014022 | 0.0 | 4.43 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 3.03 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.12 Other | | 0.0277 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1180942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180942 -330.0797 -330.0797 181.51433 -42.150806 98.898938 487.79484 -330.0797 0 1181000 -330.08126 -330.08126 -5.0042758 0.78011852 -4.5938945 -11.199051 -330.08126 0 1181100 -330.0813 -330.0813 -0.0060613229 -0.073537129 -0.33851908 0.39387224 -330.0813 0 1181200 -330.0813 -330.0813 -0.00492397 -0.035523519 0.077281374 -0.056529764 -330.0813 0 1181300 -330.0813 -330.0813 -0.0042933248 -0.0056973109 -0.0041869367 -0.0029957268 -330.0813 0 1181400 -330.0813 -330.0813 -6.6841618e-05 -6.8318454e-05 -0.00010841811 -2.3788287e-05 -330.0813 0 1181500 -330.0813 -330.0813 -2.0853186e-07 -1.0726485e-07 2.2905129e-07 -7.4738201e-07 -330.0813 0 1181600 -330.0813 -330.0813 -1.2050533e-08 -3.1742251e-08 1.1958565e-08 -1.6367914e-08 -330.0813 0 1181650 -330.0813 -330.0813 7.9028105e-10 -1.7607498e-09 4.826315e-09 -6.947221e-10 -330.0813 0 Loop time of 0.465567 on 1 procs for 708 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 = -330.079696206 -330.081296248 -330.081296248 Force two-norm initial, final = 0.642349 8.71583e-12 Force max component initial, final = 0.604804 5.98477e-12 Final line search alpha, max atom move = 1 5.98477e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 84.08 Neigh | 0.018222 | 0.018222 | 0.018222 | 0.0 | 3.91 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.02 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.04118 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1181650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181650 -330.05126 -330.05126 136.65884 -13.764606 69.063538 354.67758 -330.05126 0 1181700 -330.05208 -330.05208 -4.8506924 2.2144342 -7.2597573 -9.506754 -330.05208 0 1181800 -330.05211 -330.05211 -0.047257358 -0.14714955 -0.13942585 0.14480333 -330.05211 0 1181900 -330.05211 -330.05211 0.064263645 0.064732792 -0.015095915 0.14315406 -330.05211 0 1182000 -330.05211 -330.05211 0.35445048 0.30469135 0.62543105 0.13322904 -330.05211 0 1182062 -330.05211 -330.05211 -0.074614452 -0.061745237 -0.087184683 -0.074913436 -330.05211 0 Loop time of 0.287329 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.051261583 -330.05210575 -330.05210575 Force two-norm initial, final = 0.46491 0.000172049 Force max component initial, final = 0.439818 0.000108125 Final line search alpha, max atom move = 1 0.000108125 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23229 | 0.23229 | 0.23229 | 0.0 | 80.84 Neigh | 0.020674 | 0.020674 | 0.020674 | 0.0 | 7.20 Comm | 0.0092225 | 0.0092225 | 0.0092225 | 0.0 | 3.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.12 Other | | 0.02472 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 61 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 : 1182062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182062 -330.03369 -330.03369 85.21204 4.893682 38.681714 212.06072 -330.03369 0 1182100 -330.03398 -330.03398 2.5736387 15.989792 0.80919422 -9.0780702 -330.03398 0 1182200 -330.03399 -330.03399 -0.46052975 0.17935236 -1.156835 -0.40410656 -330.03399 0 1182300 -330.03399 -330.03399 -0.062910495 -0.046452658 -0.1169351 -0.025343728 -330.03399 0 1182400 -330.03399 -330.03399 -0.060522359 -0.066055542 -0.065290066 -0.050221468 -330.03399 0 1182500 -330.03399 -330.03399 -0.00038047996 -0.012837858 -0.0010080752 0.012704493 -330.03399 0 1182600 -330.03399 -330.03399 -1.3429502e-05 -3.7809773e-05 -2.4937663e-05 2.245893e-05 -330.03399 0 1182700 -330.03399 -330.03399 -1.8639569e-07 1.4498394e-07 -6.0654124e-07 -9.7629769e-08 -330.03399 0 1182800 -330.03399 -330.03399 1.1116329e-10 4.6424095e-09 1.0998484e-08 -1.5307404e-08 -330.03399 0 1182804 -330.03399 -330.03399 1.1761223e-08 1.3496618e-08 1.8326207e-08 3.460844e-09 -330.03399 0 Loop time of 0.472356 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033689206 -330.03399232 -330.03399232 Force two-norm initial, final = 0.277074 3.66953e-11 Force max component initial, final = 0.262995 2.27297e-11 Final line search alpha, max atom move = 1 2.27297e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40593 | 0.40593 | 0.40593 | 0.0 | 85.94 Neigh | 0.0095818 | 0.0095818 | 0.0095818 | 0.0 | 2.03 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 2.97 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.12 Other | | 0.04211 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1182804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182804 -330.02762 -330.02762 24.700577 2.6969282 9.2754355 62.129368 -330.02762 0 1182900 -330.02765 -330.02765 0.13451525 -0.098940078 -0.1038153 0.60630115 -330.02765 0 1183000 -330.02765 -330.02765 -0.012187275 0.12601941 0.58657073 -0.74915197 -330.02765 0 1183100 -330.02765 -330.02765 -0.37640914 -0.23734529 -0.36774382 -0.52413829 -330.02765 0 1183200 -330.02765 -330.02765 0.25340353 0.64174632 0.17542458 -0.056960299 -330.02765 0 1183300 -330.02765 -330.02765 -0.0090513954 0.035402619 -0.03515421 -0.027402596 -330.02765 0 1183400 -330.02765 -330.02765 -0.00015731061 -0.0029792485 -6.8266134e-05 0.0025755828 -330.02765 0 1183500 -330.02765 -330.02765 0.0021446133 0.0031400661 0.0016944247 0.001599349 -330.02765 0 1183501 -330.02765 -330.02765 -0.00025870551 0.00042462033 -0.0002112817 -0.00098945515 -330.02765 0 Loop time of 0.448713 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.027618818 -330.027652216 -330.027652216 Force two-norm initial, final = 0.0814136 1.67488e-06 Force max component initial, final = 0.0770574 1.22719e-06 Final line search alpha, max atom move = 1 1.22719e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38752 | 0.38752 | 0.38752 | 0.0 | 86.36 Neigh | 0.0071445 | 0.0071445 | 0.0071445 | 0.0 | 1.59 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 2.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.04037 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1183501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183501 -330.03318 -330.03318 -39.383605 -9.4751396 -19.607159 -89.068516 -330.03318 0 1183600 -330.03326 -330.03326 1.5007155 1.4246953 2.1979593 0.87949185 -330.03326 0 1183700 -330.03326 -330.03326 -0.80640171 -0.48196652 -0.87938575 -1.0578529 -330.03326 0 1183800 -330.03326 -330.03326 -0.23987812 0.043418685 -0.097400457 -0.66565257 -330.03326 0 1183900 -330.03326 -330.03326 -0.0092503897 0.062474045 -0.0029223341 -0.08730288 -330.03326 0 1184000 -330.03326 -330.03326 -0.00098283645 -0.00077576652 -0.00085773119 -0.0013150116 -330.03326 0 1184088 -330.03326 -330.03326 -3.5431711e-06 1.9796014e-05 3.5087734e-05 -6.5513262e-05 -330.03326 0 Loop time of 0.39455 on 1 procs for 587 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 = -330.033183065 -330.033261979 -330.033261979 Force two-norm initial, final = 0.119925 1.064e-07 Force max component initial, final = 0.110472 8.12558e-08 Final line search alpha, max atom move = 1 8.12558e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33716 | 0.33716 | 0.33716 | 0.0 | 85.45 Neigh | 0.0090759 | 0.0090759 | 0.0090759 | 0.0 | 2.30 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.12 Other | | 0.03603 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1184088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184088 -330.05005 -330.05005 -95.628981 -5.8556122 -48.235149 -232.79618 -330.05005 0 1184100 -330.05044 -330.05044 19.393907 -21.669732 43.914157 35.937295 -330.05044 0 1184200 -330.05048 -330.05048 -0.77856982 -2.3735894 -0.27001711 0.30789706 -330.05048 0 1184300 -330.05048 -330.05048 0.029559972 0.020466767 -0.039910922 0.10812407 -330.05048 0 1184400 -330.05048 -330.05048 0.019062495 0.0080159811 0.023812269 0.025359235 -330.05048 0 1184500 -330.05048 -330.05048 -0.0010952449 -0.0053814429 -0.0030230009 0.0051187092 -330.05048 0 1184593 -330.05048 -330.05048 -7.9648321e-08 -5.3148829e-07 -5.1145653e-07 8.0399986e-07 -330.05048 0 Loop time of 0.332854 on 1 procs for 505 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 = -330.050054377 -330.050481053 -330.050481053 Force two-norm initial, final = 0.307273 1.93288e-09 Force max component initial, final = 0.288727 9.97178e-10 Final line search alpha, max atom move = 1 9.97178e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27961 | 0.27961 | 0.27961 | 0.0 | 84.00 Neigh | 0.013347 | 0.013347 | 0.013347 | 0.0 | 4.01 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 3.04 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.02929 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1184593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184593 -330.07756 -330.07756 -143.6438 13.311588 -76.626351 -367.61665 -330.07756 0 1184600 -330.07838 -330.07838 -14.262154 -7.3820333 -4.6181654 -30.786262 -330.07838 0 1184700 -330.07858 -330.07858 -0.76024355 0.29352522 -2.077667 -0.49658892 -330.07858 0 1184800 -330.07859 -330.07859 -0.051167057 -0.4286266 0.079620672 0.19550476 -330.07859 0 1184900 -330.07859 -330.07859 -0.012613272 -0.0070283472 -0.10007369 0.069262219 -330.07859 0 1185000 -330.07859 -330.07859 -0.021314345 -0.14941663 0.064769998 0.020703594 -330.07859 0 1185100 -330.07859 -330.07859 -0.0021566039 -0.0030941908 -0.0056688499 0.0022932289 -330.07859 0 1185200 -330.07859 -330.07859 2.377908e-05 3.4179997e-05 1.3914279e-05 2.3242963e-05 -330.07859 0 1185295 -330.07859 -330.07859 5.9044899e-09 6.9012429e-09 4.7531741e-09 6.0590528e-09 -330.07859 0 Loop time of 0.498479 on 1 procs for 702 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 = -330.077558242 -330.078587342 -330.078587342 Force two-norm initial, final = 0.48418 1.98399e-11 Force max component initial, final = 0.455902 8.55721e-12 Final line search alpha, max atom move = 1 8.55721e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41333 | 0.41333 | 0.41333 | 0.0 | 82.92 Neigh | 0.023557 | 0.023557 | 0.023557 | 0.0 | 4.73 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 3.13 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.12 Other | | 0.04528 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185295 -330.11481 -330.11481 -186.14971 37.429597 -102.93743 -492.94129 -330.11481 0 1185300 -330.11603 -330.11603 -21.575597 -395.48118 293.39547 37.358915 -330.11603 0 1185400 -330.11664 -330.11664 5.5689853 1.7026451 8.0116401 6.9926707 -330.11664 0 1185500 -330.11664 -330.11664 -0.046560898 -0.24966951 0.13607386 -0.026087039 -330.11664 0 1185600 -330.11664 -330.11664 0.16334141 0.11654586 0.10794963 0.26552875 -330.11664 0 1185700 -330.11664 -330.11664 0.0068504004 0.006538284 5.9263029e-05 0.013953654 -330.11664 0 1185748 -330.11664 -330.11664 -0.0017509731 -0.0083817253 0.0041479572 -0.0010191513 -330.11664 0 Loop time of 0.31153 on 1 procs for 453 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114806027 -330.116641037 -330.116641037 Force two-norm initial, final = 0.649512 1.21206e-05 Force max component initial, final = 0.611249 1.03908e-05 Final line search alpha, max atom move = 1 1.03908e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25168 | 0.25168 | 0.25168 | 0.0 | 80.79 Neigh | 0.022637 | 0.022637 | 0.022637 | 0.0 | 7.27 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 3.22 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.11 Other | | 0.02677 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1185748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185748 -330.16039 -330.16039 -219.75394 66.471427 -124.53971 -601.19352 -330.16039 0 1185800 -330.16303 -330.16303 -16.210562 -35.255288 -19.300045 5.9236462 -330.16303 0 1185900 -330.16313 -330.16313 -1.9266226 -1.7645377 -1.945273 -2.070057 -330.16313 0 1186000 -330.16313 -330.16313 -0.0057061288 0.070288036 -0.69355943 0.60615301 -330.16313 0 1186100 -330.16313 -330.16313 5.4680518e-05 -0.0015598224 2.4242003e-05 0.0016996219 -330.16313 0 1186200 -330.16313 -330.16313 -2.2382544e-06 -1.760616e-06 -1.8963399e-06 -3.0578074e-06 -330.16313 0 1186290 -330.16313 -330.16313 -7.670187e-09 -1.1661059e-09 3.6966108e-09 -2.5541066e-08 -330.16313 0 Loop time of 0.384575 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.160389935 -330.163128162 -330.163128162 Force two-norm initial, final = 0.793219 4.69182e-11 Force max component initial, final = 0.745364 3.16695e-11 Final line search alpha, max atom move = 1 3.16695e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30472 | 0.30472 | 0.30472 | 0.0 | 79.24 Neigh | 0.033779 | 0.033779 | 0.033779 | 0.0 | 8.78 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 3.32 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.11 Other | | 0.03278 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1186290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186290 -330.21186 -330.21186 -242.71947 94.500746 -141.64911 -681.01004 -330.21186 0 1186300 -330.21471 -330.21471 -1.1860366 118.84505 95.348875 -217.75204 -330.21471 0 1186400 -330.21539 -330.21539 -13.701506 -6.0332753 -15.885447 -19.185796 -330.21539 0 1186500 -330.21543 -330.21543 -0.41223605 -1.0429103 0.40067745 -0.59447525 -330.21543 0 1186600 -330.21543 -330.21543 -0.17279812 -0.39416857 -0.10625786 -0.01796795 -330.21543 0 1186700 -330.21543 -330.21543 -0.15205007 -0.19598239 -0.2280243 -0.032143507 -330.21543 0 1186800 -330.21543 -330.21543 0.00060242324 0.034819234 -0.0089853574 -0.024026607 -330.21543 0 1186900 -330.21543 -330.21543 5.3856569e-05 9.0226844e-05 -4.6519477e-05 0.00011786234 -330.21543 0 1187000 -330.21543 -330.21543 9.3853981e-06 7.8459212e-06 9.8345767e-06 1.0475696e-05 -330.21543 0 1187026 -330.21543 -330.21543 1.3067793e-05 8.4657042e-06 2.3944926e-05 6.7927474e-06 -330.21543 0 Loop time of 0.49891 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.211858906 -330.215429509 -330.215429509 Force two-norm initial, final = 0.900831 3.27575e-08 Force max component initial, final = 0.844165 2.96771e-08 Final line search alpha, max atom move = 1 2.96771e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 80.23 Neigh | 0.038411 | 0.038411 | 0.038411 | 0.0 | 7.70 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 3.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.04348 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187026 -330.26551 -330.26551 -254.02859 110.82645 -155.16636 -717.74584 -330.26551 0 1187100 -330.26954 -330.26954 5.4049377 -3.1883062 11.958202 7.4449171 -330.26954 0 1187200 -330.26961 -330.26961 5.9527114 3.680942 8.4454306 5.7317616 -330.26961 0 1187300 -330.26961 -330.26961 0.095187779 0.1122745 -0.15621539 0.32950423 -330.26961 0 1187400 -330.26961 -330.26961 -0.66625813 -0.52385026 -0.70537331 -0.76955083 -330.26961 0 1187412 -330.26961 -330.26961 -0.039995126 -0.045710297 -0.026339545 -0.047935537 -330.26961 0 Loop time of 0.28241 on 1 procs for 386 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 = -330.265505083 -330.269606318 -330.269606318 Force two-norm initial, final = 0.952792 0.000100786 Force max component initial, final = 0.889522 5.94189e-05 Final line search alpha, max atom move = 1 5.94189e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22176 | 0.22176 | 0.22176 | 0.0 | 78.52 Neigh | 0.02647 | 0.02647 | 0.02647 | 0.0 | 9.37 Comm | 0.0094321 | 0.0094321 | 0.0094321 | 0.0 | 3.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.11 Other | | 0.02439 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1187412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187412 -330.31612 -330.31612 -247.65119 113.88932 -162.82112 -694.02178 -330.31612 0 1187500 -330.32015 -330.32015 7.0233676 12.477148 6.6615584 1.9313965 -330.32015 0 1187600 -330.32018 -330.32018 -0.47048831 -1.7077598 2.3703778 -2.0740829 -330.32018 0 1187700 -330.32018 -330.32018 -0.72430178 -0.13544068 -1.0818312 -0.95563342 -330.32018 0 1187800 -330.32018 -330.32018 0.12563616 0.55105391 0.097089903 -0.27123534 -330.32018 0 1187843 -330.32018 -330.32018 -0.0034482143 -0.00064270696 -0.00024217651 -0.0094597595 -330.32018 0 Loop time of 0.323447 on 1 procs for 431 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.316124974 -330.320176265 -330.320176265 Force two-norm initial, final = 0.926522 1.92497e-05 Force max component initial, final = 0.85994 1.17236e-05 Final line search alpha, max atom move = 1 1.17236e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25694 | 0.25694 | 0.25694 | 0.0 | 79.44 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 8.24 Comm | 0.010592 | 0.010592 | 0.010592 | 0.0 | 3.27 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.12 Other | | 0.02882 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187843 -330.35684 -330.35684 -214.31176 107.85974 -159.23247 -591.56255 -330.35684 0 1187900 -330.35996 -330.35996 41.813832 16.892882 46.264523 62.284092 -330.35996 0 1188000 -330.36004 -330.36004 2.2829614 2.0824611 1.1573827 3.6090404 -330.36004 0 1188100 -330.36004 -330.36004 0.60390224 1.5831065 0.26231003 -0.033709865 -330.36004 0 1188200 -330.36004 -330.36004 -0.56707831 -0.25711567 0.49093201 -1.9350513 -330.36004 0 1188300 -330.36004 -330.36004 -0.030116067 -0.091853058 0.0091663419 -0.0076614851 -330.36004 0 1188400 -330.36004 -330.36004 0.0016748786 -0.0036653179 0.0082400948 0.00044985892 -330.36004 0 1188499 -330.36004 -330.36004 0.0032612211 0.0033170353 0.0032346008 0.0032320271 -330.36004 0 Loop time of 0.46795 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 = -330.356838848 -330.36004391 -330.36004391 Force two-norm initial, final = 0.798788 7.04904e-06 Force max component initial, final = 0.732838 4.10722e-06 Final line search alpha, max atom move = 1 4.10722e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38049 | 0.38049 | 0.38049 | 0.0 | 81.31 Neigh | 0.029713 | 0.029713 | 0.029713 | 0.0 | 6.35 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.23 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.12 Other | | 0.04196 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1188499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188499 -330.3797 -330.3797 -140.24041 100.27509 -137.01865 -383.97768 -330.3797 0 1188500 -330.37978 -330.37978 138.39755 253.03944 122.77872 39.374496 -330.37978 0 1188600 -330.38126 -330.38126 -2.5863277 -4.4313072 -0.1861695 -3.1415064 -330.38126 0 1188700 -330.38129 -330.38129 -1.1323564 -0.72972189 -0.15931193 -2.5080353 -330.38129 0 1188800 -330.38129 -330.38129 -0.027892118 0.00014565626 -0.094993103 0.011171092 -330.38129 0 1188900 -330.38129 -330.38129 -0.022529856 0.056855627 0.11194349 -0.23638869 -330.38129 0 1189000 -330.38129 -330.38129 -1.9419619e-05 0.0012639162 -0.0019806397 0.00065846464 -330.38129 0 1189100 -330.38129 -330.38129 8.5125117e-06 -9.6040487e-05 -7.4338543e-05 0.00019591656 -330.38129 0 1189111 -330.38129 -330.38129 -9.7467807e-05 -5.9906488e-05 -3.7247209e-05 -0.00019524973 -330.38129 0 Loop time of 0.427383 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379698735 -330.381287932 -330.381287932 Force two-norm initial, final = 0.539215 2.59244e-07 Force max component initial, final = 0.475592 2.41866e-07 Final line search alpha, max atom move = 1 2.41866e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34368 | 0.34368 | 0.34368 | 0.0 | 80.42 Neigh | 0.032015 | 0.032015 | 0.032015 | 0.0 | 7.49 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 3.24 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.12 Other | | 0.03722 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1189111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189111 -330.37763 -330.37763 4.6157897 114.90749 -88.821699 -12.238427 -330.37763 0 1189200 -330.37787 -330.37787 0.99941983 2.3894871 0.77815835 -0.16938592 -330.37787 0 1189300 -330.37787 -330.37787 -0.76524486 -1.1990027 -0.67234103 -0.42439085 -330.37787 0 1189400 -330.37788 -330.37788 -0.40933901 -0.37852966 -0.63435489 -0.21513248 -330.37788 0 1189500 -330.37788 -330.37788 -0.074949968 -0.051228189 0.00061722994 -0.17423895 -330.37788 0 1189600 -330.37788 -330.37788 -0.0048166161 -0.0018897205 -0.0039692787 -0.0085908491 -330.37788 0 1189700 -330.37788 -330.37788 -0.0019532513 -0.0011837503 -0.0020521669 -0.0026238367 -330.37788 0 1189800 -330.37788 -330.37788 -3.6562057e-06 -2.7796372e-06 -4.0534916e-06 -4.1354883e-06 -330.37788 0 1189860 -330.37788 -330.37788 1.7655224e-07 1.8862265e-07 1.4439231e-07 1.9664175e-07 -330.37788 0 Loop time of 0.472599 on 1 procs for 749 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 = -330.377633012 -330.377875954 -330.377875954 Force two-norm initial, final = 0.188186 1.33811e-09 Force max component initial, final = 0.142305 3.01191e-10 Final line search alpha, max atom move = 1 3.01191e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40223 | 0.40223 | 0.40223 | 0.0 | 85.11 Neigh | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.62 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 3.02 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.04305 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1189860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189860 -330.34572 -330.34572 237.94963 174.62693 -27.662925 566.8849 -330.34572 0 1189900 -330.34828 -330.34828 10.467531 4.6241836 7.4235631 19.354846 -330.34828 0 1190000 -330.34836 -330.34836 -0.17005226 -0.42869444 -0.2232227 0.14176036 -330.34836 0 1190100 -330.34836 -330.34836 -2.9158768 -0.93435554 -4.0286968 -3.784578 -330.34836 0 1190200 -330.34836 -330.34836 -0.21696549 -0.087624202 0.32496444 -0.88823671 -330.34836 0 1190300 -330.34836 -330.34836 -0.20829465 0.017578496 -0.80429406 0.16183162 -330.34836 0 1190400 -330.34836 -330.34836 -0.053308202 -0.062992628 -0.065280274 -0.031651703 -330.34836 0 1190500 -330.34836 -330.34836 -0.070041558 -0.16655253 -0.02272208 -0.02085006 -330.34836 0 1190600 -330.34836 -330.34836 -0.071437239 -0.078788409 -0.082925192 -0.052598115 -330.34836 0 1190700 -330.34836 -330.34836 -1.7979143e-06 2.9986216e-06 -0.00012190434 0.00011351198 -330.34836 0 1190800 -330.34836 -330.34836 -1.3914091e-06 -1.4261976e-06 -1.3192358e-06 -1.4287939e-06 -330.34836 0 1190900 -330.34836 -330.34836 6.6249925e-08 4.7467245e-08 1.6107803e-07 -9.7954967e-09 -330.34836 0 1190987 -330.34836 -330.34836 9.3883793e-09 8.60406e-09 1.1641111e-08 7.9199665e-09 -330.34836 0 Loop time of 0.717147 on 1 procs for 1127 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345724254 -330.348359466 -330.348359466 Force two-norm initial, final = 0.763419 2.21776e-11 Force max component initial, final = 0.70205 1.44211e-11 Final line search alpha, max atom move = 1 1.44211e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60755 | 0.60755 | 0.60755 | 0.0 | 84.72 Neigh | 0.021565 | 0.021565 | 0.021565 | 0.0 | 3.01 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 3.08 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.12 Other | | 0.06495 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1190987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190987 -330.28925 -330.28925 375.23942 157.97338 15.072828 952.67205 -330.28925 0 1191000 -330.29497 -330.29497 64.382817 1.5433436 13.903608 177.7015 -330.29497 0 1191100 -330.29574 -330.29574 -2.8358834 -6.9241423 -0.3530822 -1.2304256 -330.29574 0 1191200 -330.29574 -330.29574 -0.44990981 0.37249439 -0.60561949 -1.1166043 -330.29574 0 1191300 -330.29575 -330.29575 -0.26742322 -0.33150521 0.052443183 -0.52320762 -330.29575 0 1191400 -330.29575 -330.29575 0.20651668 0.23883549 0.10773333 0.27298122 -330.29575 0 1191500 -330.29575 -330.29575 0.0058469971 0.024606687 -0.029719253 0.022653557 -330.29575 0 1191600 -330.29575 -330.29575 0.0042066772 0.0061255176 0.0026390124 0.0038555015 -330.29575 0 1191700 -330.29575 -330.29575 0.00028597768 0.0045844365 0.0040640277 -0.0077905312 -330.29575 0 1191800 -330.29575 -330.29575 2.3842542e-05 1.9220015e-05 2.7711327e-05 2.4596284e-05 -330.29575 0 1191900 -330.29575 -330.29575 1.3051241e-08 3.9096143e-08 1.3129881e-08 -1.3072301e-08 -330.29575 0 1191954 -330.29575 -330.29575 7.8929293e-10 1.7394379e-09 7.0385317e-10 -7.541224e-11 -330.29575 0 Loop time of 0.62541 on 1 procs for 967 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 = -330.289245503 -330.29574521 -330.29574521 Force two-norm initial, final = 1.24284 6.80025e-12 Force max component initial, final = 1.18004 2.89777e-12 Final line search alpha, max atom move = 1 2.89777e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52652 | 0.52652 | 0.52652 | 0.0 | 84.19 Neigh | 0.021898 | 0.021898 | 0.021898 | 0.0 | 3.50 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 3.11 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.13 Other | | 0.05661 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1191954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191954 -330.2181 -330.2181 420.76279 88.83648 37.966805 1135.4851 -330.2181 0 1192000 -330.22667 -330.22667 3.1207722 -16.790402 -1.2009066 27.353625 -330.22667 0 1192100 -330.22686 -330.22686 2.1206472 2.8764789 8.6178707 -5.1324079 -330.22686 0 1192200 -330.22687 -330.22687 -0.40906689 -0.96132963 -0.34081838 0.074947345 -330.22687 0 1192300 -330.22687 -330.22687 0.2502209 1.3182511 0.032895457 -0.60048385 -330.22687 0 1192400 -330.22687 -330.22687 -0.26760208 -0.12143261 -0.27903742 -0.40233622 -330.22687 0 1192500 -330.22687 -330.22687 -0.28615609 -0.7083398 -0.18675926 0.036630776 -330.22687 0 1192600 -330.22687 -330.22687 -0.050661083 0.02164708 -0.13275499 -0.040875334 -330.22687 0 1192672 -330.22687 -330.22687 -0.054891579 -0.0010954029 -0.079860383 -0.083718952 -330.22687 0 Loop time of 0.478175 on 1 procs for 718 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 = -330.218100579 -330.226868777 -330.226868777 Force two-norm initial, final = 1.46756 0.000143813 Force max component initial, final = 1.40686 0.000103704 Final line search alpha, max atom move = 1 0.000103704 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38883 | 0.38883 | 0.38883 | 0.0 | 81.32 Neigh | 0.031442 | 0.031442 | 0.031442 | 0.0 | 6.58 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 3.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04185 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192672 -330.13949 -330.13949 423.15345 16.751567 47.39944 1205.3093 -330.13949 0 1192700 -330.14864 -330.14864 5.6677251 -1.029069 0.63828798 17.393956 -330.14864 0 1192800 -330.14902 -330.14902 0.22139769 3.4093788 4.2220498 -6.9672356 -330.14902 0 1192900 -330.14903 -330.14903 -0.09358017 1.1679157 0.064580417 -1.5132367 -330.14903 0 1193000 -330.14903 -330.14903 -0.83033371 -0.90214202 -1.0315026 -0.55735651 -330.14903 0 1193100 -330.14903 -330.14903 -0.060408895 -0.065019835 -0.058856649 -0.057350202 -330.14903 0 1193189 -330.14903 -330.14903 0.011550226 0.013614399 0.015385739 0.0056505393 -330.14903 0 Loop time of 0.362863 on 1 procs for 517 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 = -330.13949365 -330.149026168 -330.149026168 Force two-norm initial, final = 1.55343 3.64343e-05 Force max component initial, final = 1.49382 1.9074e-05 Final line search alpha, max atom move = 1 1.9074e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28687 | 0.28687 | 0.28687 | 0.0 | 79.06 Neigh | 0.031981 | 0.031981 | 0.031981 | 0.0 | 8.81 Comm | 0.012133 | 0.012133 | 0.012133 | 0.0 | 3.34 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03137 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193189 -330.05937 -330.05937 407.9969 -33.275591 51.357145 1205.9092 -330.05937 0 1193200 -330.06756 -330.06756 -104.81407 -135.04733 -57.497464 -121.89742 -330.06756 0 1193300 -330.0686 -330.0686 5.8207687 -13.363903 43.555583 -12.729375 -330.0686 0 1193400 -330.06861 -330.06861 1.4220682 1.2322242 2.0883609 0.94561957 -330.06861 0 1193500 -330.06861 -330.06861 -0.68779585 -1.0576036 0.55597502 -1.561759 -330.06861 0 1193600 -330.06861 -330.06861 0.0038326395 0.041342452 -0.10758272 0.077738184 -330.06861 0 1193700 -330.06861 -330.06861 -0.030584686 -0.024770425 -0.018258022 -0.048725612 -330.06861 0 1193752 -330.06861 -330.06861 -0.001470766 -0.0068432607 -0.003232916 0.0056638787 -330.06861 0 Loop time of 0.383408 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059372383 -330.068613397 -330.068613397 Force two-norm initial, final = 1.55375 1.18916e-05 Force max component initial, final = 1.49501 8.48859e-06 Final line search alpha, max atom move = 1 8.48859e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31236 | 0.31236 | 0.31236 | 0.0 | 81.47 Neigh | 0.024021 | 0.024021 | 0.024021 | 0.0 | 6.27 Comm | 0.012418 | 0.012418 | 0.012418 | 0.0 | 3.24 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.11 Other | | 0.0341 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1193752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193752 -329.98267 -329.98267 386.45232 -53.062085 54.17713 1158.2419 -329.98267 0 1193800 -329.99069 -329.99069 25.735267 12.157488 40.692791 24.35552 -329.99069 0 1193900 -329.99093 -329.99093 0.72425316 0.78031767 0.42212153 0.97032028 -329.99093 0 1194000 -329.99094 -329.99094 -1.7605557 0.26002666 -2.1314889 -3.4102049 -329.99094 0 1194100 -329.99094 -329.99094 -0.22386094 -0.14049126 -0.026502886 -0.50458868 -329.99094 0 1194200 -329.99094 -329.99094 -0.19835198 -0.2238083 -0.18498014 -0.1862675 -329.99094 0 1194300 -329.99094 -329.99094 -0.026595027 -0.0052422608 0.041040981 -0.1155838 -329.99094 0 1194400 -329.99094 -329.99094 -0.022597574 -0.046710754 -0.020917958 -0.00016400808 -329.99094 0 1194500 -329.99094 -329.99094 0.00042319385 0.00076119231 0.00074309839 -0.00023470916 -329.99094 0 1194596 -329.99094 -329.99094 -1.0526889e-05 0.00023970208 0.00026661659 -0.00053789934 -329.99094 0 Loop time of 0.565205 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.982666693 -329.990941252 -329.990941252 Force two-norm initial, final = 1.49219 8.43322e-07 Force max component initial, final = 1.43635 6.66926e-07 Final line search alpha, max atom move = 1 6.66926e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46599 | 0.46599 | 0.46599 | 0.0 | 82.45 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 5.43 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 3.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.11 Other | | 0.04991 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1194596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194596 -330.02292 -330.02292 -151.7939 -49.051884 25.640268 -431.97009 -330.02292 0 1194600 -330.02333 -330.02333 -354.19377 -361.48219 -635.10928 -65.989831 -330.02333 0 1194700 -330.02419 -330.02419 -0.67222276 -0.46912976 -3.8430086 2.29547 -330.02419 0 1194800 -330.02419 -330.02419 0.58720371 0.30704544 1.3816252 0.072940521 -330.02419 0 1194900 -330.02419 -330.02419 0.33698671 0.75118134 0.20883641 0.050942381 -330.02419 0 1195000 -330.02419 -330.02419 0.0024798677 0.084896867 -0.0042140342 -0.07324323 -330.02419 0 1195100 -330.02419 -330.02419 -0.0032413948 -0.049420968 0.037770174 0.0019266093 -330.02419 0 1195158 -330.02419 -330.02419 -0.027041978 -0.014091384 0.0092762153 -0.076310767 -330.02419 0 Loop time of 0.373394 on 1 procs for 562 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 = -330.022922943 -330.024191136 -330.024191136 Force two-norm initial, final = 0.558878 0.000102331 Force max component initial, final = 0.535852 9.46685e-05 Final line search alpha, max atom move = 1 9.46685e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.309 | 0.309 | 0.309 | 0.0 | 82.76 Neigh | 0.018994 | 0.018994 | 0.018994 | 0.0 | 5.09 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 3.14 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.13 Other | | 0.0331 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1195158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195158 -329.94762 -329.94762 347.10736 -62.222098 61.668606 1041.8756 -329.94762 0 1195200 -329.95402 -329.95402 -32.490653 -22.578615 -51.983823 -22.909523 -329.95402 0 1195300 -329.95423 -329.95423 -1.2007604 -0.95841447 0.70979471 -3.3536613 -329.95423 0 1195400 -329.95424 -329.95424 1.213028 0.90073129 1.4764932 1.2618596 -329.95424 0 1195500 -329.95424 -329.95424 0.22797728 0.11207272 0.10738687 0.46447226 -329.95424 0 1195600 -329.95424 -329.95424 -0.15823472 -0.11586456 -0.22567061 -0.13316899 -329.95424 0 1195700 -329.95424 -329.95424 0.0036556526 0.0060371063 -0.0024428715 0.0073727229 -329.95424 0 1195800 -329.95424 -329.95424 2.1971442e-06 -0.00023198664 -0.00013660199 0.00037518006 -329.95424 0 1195845 -329.95424 -329.95424 -1.8076941e-05 -0.00025821333 0.00036037137 -0.00015638886 -329.95424 0 Loop time of 0.493473 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.947616354 -329.954238256 -329.954238256 Force two-norm initial, final = 1.34343 6.21102e-07 Force max component initial, final = 1.29226 4.47088e-07 Final line search alpha, max atom move = 1 4.47088e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40124 | 0.40124 | 0.40124 | 0.0 | 81.31 Neigh | 0.031507 | 0.031507 | 0.031507 | 0.0 | 6.38 Comm | 0.015875 | 0.015875 | 0.015875 | 0.0 | 3.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.12 Other | | 0.04413 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195845 -329.88752 -329.88752 313.19778 -53.524604 61.268677 931.84927 -329.88752 0 1195900 -329.89259 -329.89259 -17.40803 -11.638394 -22.748223 -17.837473 -329.89259 0 1196000 -329.8927 -329.8927 1.1416354 0.082656844 0.14251203 3.1997374 -329.8927 0 1196100 -329.8927 -329.8927 0.36272119 0.28512727 0.17803832 0.62499797 -329.8927 0 1196200 -329.8927 -329.8927 -0.056863131 -0.076767763 -0.039363315 -0.054458316 -329.8927 0 1196300 -329.8927 -329.8927 0.038101481 0.050948164 0.025855559 0.037500719 -329.8927 0 1196400 -329.8927 -329.8927 -7.3795942e-05 -3.153216e-05 3.6231989e-06 -0.00019347886 -329.8927 0 1196467 -329.8927 -329.8927 -7.3966052e-05 -4.062535e-05 -7.1944385e-05 -0.00010932842 -329.8927 0 Loop time of 0.410649 on 1 procs for 622 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 = -329.887515478 -329.892698196 -329.892698196 Force two-norm initial, final = 1.20088 2.40568e-07 Force max component initial, final = 1.15611 1.35622e-07 Final line search alpha, max atom move = 1 1.35622e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34074 | 0.34074 | 0.34074 | 0.0 | 82.98 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 4.93 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 3.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.12 Other | | 0.03616 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1196467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196467 -329.83718 -329.83718 264.39861 -53.363918 54.347055 792.2127 -329.83718 0 1196500 -329.84066 -329.84066 11.101625 -0.78934776 46.76367 -12.669449 -329.84066 0 1196600 -329.84086 -329.84086 -2.0806662 -5.1251695 -2.4940464 1.3772174 -329.84086 0 1196700 -329.84086 -329.84086 -0.40049501 1.7265714 -1.1117919 -1.8162646 -329.84086 0 1196800 -329.84086 -329.84086 -0.72545436 -0.27661933 -0.81352546 -1.0862183 -329.84086 0 1196900 -329.84086 -329.84086 0.0026303436 0.0083594835 -0.006926507 0.0064580542 -329.84086 0 1196941 -329.84086 -329.84086 -0.001837804 0.0010770963 -0.006483431 -0.00010707742 -329.84086 0 Loop time of 0.326141 on 1 procs for 474 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 = -329.837175677 -329.84086214 -329.84086214 Force two-norm initial, final = 1.021 1.29381e-05 Force max component initial, final = 0.983121 8.04746e-06 Final line search alpha, max atom move = 1 8.04746e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26142 | 0.26142 | 0.26142 | 0.0 | 80.16 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 7.88 Comm | 0.010609 | 0.010609 | 0.010609 | 0.0 | 3.25 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.12 Other | | 0.02792 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 77 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 : 1196941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196941 -329.79662 -329.79662 209.67508 -50.656165 43.613187 636.06823 -329.79662 0 1197000 -329.79894 -329.79894 3.7799589 2.128299 4.9298603 4.2817175 -329.79894 0 1197100 -329.79898 -329.79898 -0.86221587 0.060757201 -1.6360341 -1.0113707 -329.79898 0 1197200 -329.79898 -329.79898 -0.086285825 -0.17524329 0.17979383 -0.26340802 -329.79898 0 1197300 -329.79898 -329.79898 0.00096958667 0.015127457 -0.014298871 0.0020801739 -329.79898 0 1197377 -329.79898 -329.79898 -0.00031690824 -0.00033352927 -0.00028624034 -0.00033095512 -329.79898 0 Loop time of 0.301515 on 1 procs for 436 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 = -329.796622101 -329.798977144 -329.798977144 Force two-norm initial, final = 0.820037 8.11298e-07 Force max component initial, final = 0.789524 4.14108e-07 Final line search alpha, max atom move = 1 4.14108e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24423 | 0.24423 | 0.24423 | 0.0 | 81.00 Neigh | 0.02131 | 0.02131 | 0.02131 | 0.0 | 7.07 Comm | 0.0096302 | 0.0096302 | 0.0096302 | 0.0 | 3.19 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.12 Other | | 0.02593 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1197377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197377 -329.76589 -329.76589 159.20353 -30.111493 32.478859 475.24322 -329.76589 0 1197400 -329.76708 -329.76708 -11.853172 58.393463 -32.018962 -61.934016 -329.76708 0 1197500 -329.7672 -329.7672 -2.6718288 -0.041756757 -0.79709194 -7.1766376 -329.7672 0 1197600 -329.7672 -329.7672 -0.70306516 -1.2230804 -1.2283356 0.34222054 -329.7672 0 1197700 -329.7672 -329.7672 -0.067352 -0.03284293 -0.056209532 -0.11300354 -329.7672 0 1197800 -329.7672 -329.7672 0.00012717822 0.0079004889 0.015391676 -0.02291063 -329.7672 0 1197900 -329.7672 -329.7672 -0.00033199982 -0.014341946 0.033682918 -0.020336972 -329.7672 0 1198000 -329.7672 -329.7672 -0.022893135 -0.021274622 -0.028903161 -0.018501623 -329.7672 0 1198100 -329.7672 -329.7672 7.9507997e-06 2.1329773e-05 6.0955914e-06 -3.5729652e-06 -329.7672 0 1198200 -329.7672 -329.7672 6.5572143e-08 9.1356713e-08 5.480834e-08 5.0551376e-08 -329.7672 0 1198300 -329.7672 -329.7672 9.2929384e-09 1.0296295e-08 -1.1111006e-08 2.8693526e-08 -329.7672 0 1198323 -329.7672 -329.7672 2.6591888e-09 2.8197277e-09 5.1789951e-09 -2.1156473e-11 -329.7672 0 Loop time of 0.678271 on 1 procs for 946 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.765885297 -329.767199217 -329.767199217 Force two-norm initial, final = 0.611864 1.01437e-11 Force max component initial, final = 0.590004 6.43047e-12 Final line search alpha, max atom move = 1 6.43047e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57055 | 0.57055 | 0.57055 | 0.0 | 84.12 Neigh | 0.02226 | 0.02226 | 0.02226 | 0.0 | 3.28 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 3.09 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.06352 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1198323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198323 -329.74551 -329.74551 111.49461 0.4777243 21.574115 312.43198 -329.74551 0 1198400 -329.74608 -329.74608 -6.2484964 -12.471599 -6.2701104 -0.0037799934 -329.74608 0 1198500 -329.74609 -329.74609 0.061521868 0.0031714947 0.42204342 -0.24064931 -329.74609 0 1198600 -329.74609 -329.74609 0.36788312 0.75145908 0.25349699 0.098693297 -329.74609 0 1198700 -329.74609 -329.74609 0.00039162309 -0.0026826937 0.0032848143 0.00057274866 -329.74609 0 1198800 -329.74609 -329.74609 1.3893086e-05 2.4107909e-05 2.4994826e-06 1.5071866e-05 -329.74609 0 1198900 -329.74609 -329.74609 -3.1651198e-07 3.9759308e-07 4.4040153e-07 -1.7875306e-06 -329.74609 0 1199000 -329.74609 -329.74609 -2.5342351e-09 -3.6804801e-09 3.3421764e-09 -7.2644014e-09 -329.74609 0 1199026 -329.74609 -329.74609 -1.1274711e-09 -1.3575589e-08 7.5257026e-09 2.6674729e-09 -329.74609 0 Loop time of 0.458783 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 = -329.74551318 -329.746088677 -329.746088677 Force two-norm initial, final = 0.401551 2.65483e-11 Force max component initial, final = 0.387931 1.6858e-11 Final line search alpha, max atom move = 1 1.6858e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38537 | 0.38537 | 0.38537 | 0.0 | 84.00 Neigh | 0.018072 | 0.018072 | 0.018072 | 0.0 | 3.94 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.13 Other | | 0.04069 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 57 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 : 1199026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199026 -329.73624 -329.73624 55.340698 12.422616 10.245337 143.35414 -329.73624 0 1199100 -329.73637 -329.73637 -4.2046604 -5.5563852 0.12717568 -7.1847718 -329.73637 0 1199200 -329.73637 -329.73637 -1.1746976 -0.93658203 -0.77220584 -1.8153048 -329.73637 0 1199300 -329.73637 -329.73637 -0.53053027 -0.36255812 0.26596359 -1.4949963 -329.73637 0 1199400 -329.73637 -329.73637 0.17835455 0.34772462 0.28055177 -0.09321274 -329.73637 0 1199500 -329.73637 -329.73637 0.022439383 0.0328214 0.031398023 0.0030987271 -329.73637 0 1199600 -329.73637 -329.73637 0.0035704684 -0.0020125692 0.0044535359 0.0082704384 -329.73637 0 1199692 -329.73637 -329.73637 0.00046589542 0.0012262822 0.0013666436 -0.0011952396 -329.73637 0 Loop time of 0.423213 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.736237983 -329.736369731 -329.736369731 Force two-norm initial, final = 0.185304 2.74562e-06 Force max component initial, final = 0.178013 1.69716e-06 Final line search alpha, max atom move = 1 1.69716e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36472 | 0.36472 | 0.36472 | 0.0 | 86.18 Neigh | 0.0074322 | 0.0074322 | 0.0074322 | 0.0 | 1.76 Comm | 0.012438 | 0.012438 | 0.012438 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.03802 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199692 -329.73839 -329.73839 -11.429241 -2.4795165 -1.5203085 -30.287897 -329.73839 0 1199700 -329.7384 -329.7384 5.9140926 3.2385313 10.134123 4.3696232 -329.7384 0 1199800 -329.73841 -329.73841 1.2209942 0.33741615 1.3474323 1.9781343 -329.73841 0 1199900 -329.73841 -329.73841 -0.76650533 -0.64421131 -0.3226795 -1.3326252 -329.73841 0 1200000 -329.73841 -329.73841 0.61335727 0.68726972 0.20270725 0.95009485 -329.73841 0 1200100 -329.73841 -329.73841 -0.0004733082 -0.02732062 0.006184345 0.019716351 -329.73841 0 1200200 -329.73841 -329.73841 1.9012367e-06 4.733592e-05 -0.00011289695 7.1264738e-05 -329.73841 0 1200300 -329.73841 -329.73841 -3.2810587e-06 -5.5904987e-06 -6.6005074e-06 2.34783e-06 -329.73841 0 1200326 -329.73841 -329.73841 5.730546e-09 -9.9605591e-07 4.3135512e-07 5.8189243e-07 -329.73841 0 Loop time of 0.39939 on 1 procs for 634 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738387253 -329.738408014 -329.738408014 Force two-norm initial, final = 0.0423263 2.87202e-09 Force max component initial, final = 0.0376126 1.23693e-09 Final line search alpha, max atom move = 1 1.23693e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34547 | 0.34547 | 0.34547 | 0.0 | 86.50 Neigh | 0.0057499 | 0.0057499 | 0.0057499 | 0.0 | 1.44 Comm | 0.011754 | 0.011754 | 0.011754 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.13 Other | | 0.03582 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1200326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200326 -329.75179 -329.75179 -72.886846 -10.254483 -12.666429 -195.73963 -329.75179 0 1200400 -329.75204 -329.75204 -2.0605891 -5.6804929 -2.9513457 2.4500714 -329.75204 0 1200500 -329.75204 -329.75204 1.3239482 0.72596873 0.34143526 2.9044408 -329.75204 0 1200600 -329.75204 -329.75204 0.0024800909 -0.67396553 0.69868942 -0.017283615 -329.75204 0 1200700 -329.75205 -329.75205 0.59498228 0.59489199 0.36081974 0.82923512 -329.75205 0 1200800 -329.75205 -329.75205 0.0015256607 0.025862955 0.013898721 -0.035184694 -329.75205 0 1200900 -329.75205 -329.75205 -0.077338809 -0.086562465 -0.043586322 -0.10186764 -329.75205 0 1200988 -329.75205 -329.75205 0.0017519259 0.0032887002 0.0069064152 -0.0049393376 -329.75205 0 Loop time of 0.498502 on 1 procs for 662 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 = -329.75179055 -329.752045099 -329.752045099 Force two-norm initial, final = 0.252678 1.93915e-05 Force max component initial, final = 0.243074 8.57589e-06 Final line search alpha, max atom move = 1 8.57589e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4034 | 0.4034 | 0.4034 | 0.0 | 80.92 Neigh | 0.03308 | 0.03308 | 0.03308 | 0.0 | 6.64 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 3.22 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.12 Other | | 0.04526 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200988 -329.77587 -329.77587 -119.65804 9.7166508 -22.523157 -346.16762 -329.77587 0 1201000 -329.77654 -329.77654 68.785133 3.8727503 171.08581 31.39684 -329.77654 0 1201100 -329.77664 -329.77664 2.519547 5.4596448 0.34761467 1.7513817 -329.77664 0 1201200 -329.77664 -329.77664 0.10731687 0.73463293 -0.56636081 0.15367847 -329.77664 0 1201300 -329.77664 -329.77664 0.018606477 -0.027289399 0.024962421 0.05814641 -329.77664 0 1201400 -329.77664 -329.77664 0.0089636775 0.073378938 -0.075557628 0.029069723 -329.77664 0 1201500 -329.77664 -329.77664 0.040186888 0.040180786 0.033296469 0.047083409 -329.77664 0 1201600 -329.77664 -329.77664 0.014687685 0.013782425 0.016034505 0.014246126 -329.77664 0 1201700 -329.77664 -329.77664 0.017604597 0.035013957 0.03488176 -0.017081926 -329.77664 0 1201800 -329.77664 -329.77664 9.9553562e-07 5.2691276e-07 1.4815776e-06 9.7811649e-07 -329.77664 0 1201831 -329.77664 -329.77664 5.7951678e-08 -2.0509453e-07 -1.9854652e-07 5.7749608e-07 -329.77664 0 Loop time of 0.55512 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775866465 -329.776639977 -329.776639977 Force two-norm initial, final = 0.445702 2.35462e-09 Force max component initial, final = 0.42985 7.17121e-10 Final line search alpha, max atom move = 1 7.17121e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46937 | 0.46937 | 0.46937 | 0.0 | 84.55 Neigh | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.47 Comm | 0.016831 | 0.016831 | 0.016831 | 0.0 | 3.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.04885 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1201831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201831 -329.8099 -329.8099 -161.56475 35.296481 -31.717997 -488.27272 -329.8099 0 1201900 -329.81142 -329.81142 -24.804329 -24.466312 -33.213024 -16.733652 -329.81142 0 1202000 -329.81145 -329.81145 0.0073329641 0.097324224 -0.85270454 0.7773792 -329.81145 0 1202100 -329.81145 -329.81145 0.62268512 0.81872113 -0.20444358 1.2537778 -329.81145 0 1202200 -329.81145 -329.81145 0.34991456 0.011798974 1.2528542 -0.21490952 -329.81145 0 1202297 -329.81145 -329.81145 0.0076537446 0.0264862 0.0029022038 -0.0064271699 -329.81145 0 Loop time of 0.327186 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.809897772 -329.811451333 -329.811451333 Force two-norm initial, final = 0.629585 5.4561e-05 Force max component initial, final = 0.606242 3.28784e-05 Final line search alpha, max atom move = 1 3.28784e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26215 | 0.26215 | 0.26215 | 0.0 | 80.12 Neigh | 0.02653 | 0.02653 | 0.02653 | 0.0 | 8.11 Comm | 0.010566 | 0.010566 | 0.010566 | 0.0 | 3.23 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.10 Other | | 0.02753 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1202297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202297 -329.8536 -329.8536 -208.92493 43.122945 -40.932584 -628.96514 -329.8536 0 1202300 -329.85397 -329.85397 221.43775 19.398926 132.66757 512.24675 -329.85397 0 1202400 -329.85622 -329.85622 16.266772 7.7234777 21.598274 19.478564 -329.85622 0 1202500 -329.85622 -329.85622 -1.0349838 -0.32125721 -0.77583416 -2.0078599 -329.85622 0 1202600 -329.85622 -329.85622 -1.9861448 -1.5905023 -1.0353878 -3.3325444 -329.85622 0 1202700 -329.85623 -329.85623 0.61729341 -0.39952209 1.027764 1.2236384 -329.85623 0 1202800 -329.85623 -329.85623 0.4548988 0.85593034 0.15747071 0.35129536 -329.85623 0 1202900 -329.85623 -329.85623 0.064284845 -0.11669679 0.042326399 0.26722493 -329.85623 0 1203000 -329.85623 -329.85623 0.0022741399 0.0072505728 0.0031247033 -0.0035528564 -329.85623 0 1203100 -329.85623 -329.85623 3.1242094e-05 2.6653531e-05 6.253839e-06 6.0818913e-05 -329.85623 0 1203200 -329.85623 -329.85623 2.985911e-06 1.9725549e-05 4.3174256e-06 -1.5085241e-05 -329.85623 0 1203300 -329.85623 -329.85623 3.7025429e-08 3.6460565e-08 2.1729678e-08 5.2886043e-08 -329.85623 0 1203395 -329.85623 -329.85623 1.0704562e-09 2.8027288e-10 -5.2994627e-09 8.2305584e-09 -329.85623 0 Loop time of 0.714694 on 1 procs for 1098 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.853603243 -329.856225922 -329.856225922 Force two-norm initial, final = 0.810401 1.23627e-11 Force max component initial, final = 0.780813 1.02185e-11 Final line search alpha, max atom move = 1 1.02185e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6049 | 0.6049 | 0.6049 | 0.0 | 84.64 Neigh | 0.024289 | 0.024289 | 0.024289 | 0.0 | 3.40 Comm | 0.022103 | 0.022103 | 0.022103 | 0.0 | 3.09 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.11 Other | | 0.06242 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1203395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203395 -329.90726 -329.90726 -259.35917 36.068096 -49.191943 -764.95367 -329.90726 0 1203400 -329.91012 -329.91012 -127.69698 -554.89239 10.261166 161.54027 -329.91012 0 1203500 -329.9112 -329.9112 -3.9210916 -11.270455 0.83013003 -1.3229493 -329.9112 0 1203600 -329.91122 -329.91122 0.35686328 -0.3901511 0.36424978 1.0964912 -329.91122 0 1203700 -329.91122 -329.91122 0.051170261 0.084848198 0.02177161 0.046890975 -329.91122 0 1203800 -329.91122 -329.91122 -0.022573618 -0.0131119 -0.028498107 -0.026110847 -329.91122 0 1203900 -329.91122 -329.91122 -4.2343869e-05 0.0004485737 -0.00066310537 8.7500066e-05 -329.91122 0 1204000 -329.91122 -329.91122 8.017153e-05 6.9893568e-05 3.144292e-05 0.0001391781 -329.91122 0 1204077 -329.91122 -329.91122 -4.0730481e-07 -4.4987028e-07 -3.7781903e-07 -3.942251e-07 -329.91122 0 Loop time of 0.468127 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.907255584 -329.911217114 -329.911217114 Force two-norm initial, final = 0.984037 9.51838e-10 Force max component initial, final = 0.949451 5.58176e-10 Final line search alpha, max atom move = 1 5.58176e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38196 | 0.38196 | 0.38196 | 0.0 | 81.59 Neigh | 0.031476 | 0.031476 | 0.031476 | 0.0 | 6.72 Comm | 0.014575 | 0.014575 | 0.014575 | 0.0 | 3.11 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.11 Other | | 0.03949 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204077 -329.97099 -329.97099 -300.11645 34.031044 -53.271882 -881.10851 -329.97099 0 1204100 -329.97596 -329.97596 -2.8502911 34.147633 24.672775 -67.371281 -329.97596 0 1204200 -329.97637 -329.97637 0.35186289 2.7136477 -6.7775968 5.1195377 -329.97637 0 1204300 -329.97638 -329.97638 2.9877768 1.8825102 3.3112672 3.7695532 -329.97638 0 1204400 -329.97638 -329.97638 1.7178735 2.6452298 1.4463212 1.0620695 -329.97638 0 1204500 -329.97639 -329.97639 0.23417434 0.13588673 0.18354137 0.38309491 -329.97639 0 1204600 -329.97639 -329.97639 0.31271725 0.19032605 0.27804954 0.46977617 -329.97639 0 1204700 -329.97639 -329.97639 0.13530687 0.21936355 0.011940519 0.17461654 -329.97639 0 1204800 -329.97639 -329.97639 -0.031284559 -0.028810016 -0.028852757 -0.036190903 -329.97639 0 1204900 -329.97639 -329.97639 -0.00016305712 -2.0104597e-05 -0.00047584869 6.7819228e-06 -329.97639 0 1204927 -329.97639 -329.97639 -2.2570525e-06 2.0782053e-05 6.018197e-06 -3.3571407e-05 -329.97639 0 Loop time of 0.565588 on 1 procs for 850 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 = -329.970987709 -329.976386515 -329.976386515 Force two-norm initial, final = 1.13273 7.24349e-08 Force max component initial, final = 1.09336 4.16643e-08 Final line search alpha, max atom move = 1 4.16643e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46842 | 0.46842 | 0.46842 | 0.0 | 82.82 Neigh | 0.030926 | 0.030926 | 0.030926 | 0.0 | 5.47 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.06 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.04816 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 97 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 : 1204927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204927 -330.04358 -330.04358 -321.88737 44.461924 -52.01639 -958.10765 -330.04358 0 1205000 -330.05012 -330.05012 1.1224336 6.4870168 4.8085593 -7.9282753 -330.05012 0 1205100 -330.05021 -330.05021 -2.0516068 -2.4428368 -3.2573669 -0.45461667 -330.05021 0 1205200 -330.05021 -330.05021 -0.2384116 -1.1129992 1.2479745 -0.85021006 -330.05021 0 1205300 -330.05021 -330.05021 -0.33823498 -0.6010722 0.19941378 -0.61304651 -330.05021 0 1205400 -330.05021 -330.05021 0.0009588949 0.0038116307 0.00080877061 -0.0017437166 -330.05021 0 1205500 -330.05021 -330.05021 -5.362455e-05 -7.0169496e-05 -3.5231784e-05 -5.547237e-05 -330.05021 0 1205600 -330.05021 -330.05021 -1.5250436e-07 -4.7909571e-07 -1.2843951e-07 1.5002214e-07 -330.05021 0 1205700 -330.05021 -330.05021 6.4861611e-10 9.2518698e-09 -5.3881945e-09 -1.917827e-09 -330.05021 0 1205717 -330.05021 -330.05021 2.7418365e-09 4.8088432e-09 1.7489238e-09 1.6677425e-09 -330.05021 0 Loop time of 0.553538 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 = -330.043577375 -330.050213317 -330.050213317 Force two-norm initial, final = 1.23243 1.17082e-11 Force max component initial, final = 1.18858 5.96269e-12 Final line search alpha, max atom move = 1 5.96269e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4552 | 0.4552 | 0.4552 | 0.0 | 82.23 Neigh | 0.032136 | 0.032136 | 0.032136 | 0.0 | 5.81 Comm | 0.01723 | 0.01723 | 0.01723 | 0.0 | 3.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.04819 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1205717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205717 -330.1217 -330.1217 -327.36617 51.46768 -48.821615 -984.74458 -330.1217 0 1205800 -330.12905 -330.12905 12.99122 8.8391425 28.412237 1.7222808 -330.12905 0 1205900 -330.12911 -330.12911 -0.33751549 -1.9169912 -1.3362702 2.240715 -330.12911 0 1206000 -330.12911 -330.12911 -0.51563971 -0.09936462 0.38860596 -1.8361605 -330.12911 0 1206100 -330.12911 -330.12911 -0.12251292 -0.70367908 0.038726908 0.29741342 -330.12911 0 1206200 -330.12911 -330.12911 -0.03349237 -0.10269781 -0.053003809 0.055224505 -330.12911 0 1206258 -330.12911 -330.12911 -0.029849061 -0.032624696 -0.014158995 -0.042763492 -330.12911 0 Loop time of 0.402569 on 1 procs for 541 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 = -330.121696349 -330.129112563 -330.129112563 Force two-norm initial, final = 1.26854 0.000111617 Force max component initial, final = 1.22127 5.30466e-05 Final line search alpha, max atom move = 1 5.30466e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32206 | 0.32206 | 0.32206 | 0.0 | 80.00 Neigh | 0.035175 | 0.035175 | 0.035175 | 0.0 | 8.74 Comm | 0.012588 | 0.012588 | 0.012588 | 0.0 | 3.13 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.0322 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206258 -330.20014 -330.20014 -322.77324 37.845016 -46.707337 -959.4574 -330.20014 0 1206300 -330.20753 -330.20753 5.71166 10.559196 0.43385315 6.1419307 -330.20753 0 1206400 -330.20771 -330.20771 0.31722925 -5.7392696 10.376526 -3.6855688 -330.20771 0 1206500 -330.20771 -330.20771 0.54963687 0.11811232 0.86172519 0.66907311 -330.20771 0 1206600 -330.20771 -330.20771 0.98518329 -0.026389178 1.9392478 1.0426912 -330.20771 0 1206700 -330.20771 -330.20771 0.081863053 0.26754243 -0.026804694 0.0048514192 -330.20771 0 1206800 -330.20771 -330.20771 0.20739735 0.31676742 0.10651994 0.19890468 -330.20771 0 1206900 -330.20771 -330.20771 0.061839253 0.070293599 0.012352531 0.10287163 -330.20771 0 1207000 -330.20771 -330.20771 0.0012881943 0.021372128 0.054779767 -0.072287312 -330.20771 0 1207100 -330.20771 -330.20771 -2.3415498e-07 1.0775938e-05 -6.5712406e-06 -4.9071625e-06 -330.20771 0 1207200 -330.20771 -330.20771 -7.3351765e-07 -6.4643496e-07 -7.6153448e-07 -7.9258351e-07 -330.20771 0 1207237 -330.20771 -330.20771 1.2899729e-08 1.6311707e-08 1.672956e-08 5.6579202e-09 -330.20771 0 Loop time of 0.670083 on 1 procs for 979 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 = -330.200140173 -330.207711267 -330.207711267 Force two-norm initial, final = 1.23756 5.6778e-11 Force max component initial, final = 1.18957 2.07366e-11 Final line search alpha, max atom move = 1 2.07366e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55783 | 0.55783 | 0.55783 | 0.0 | 83.25 Neigh | 0.032751 | 0.032751 | 0.032751 | 0.0 | 4.89 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 3.05 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.13 Other | | 0.05797 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207237 -330.27244 -330.27244 -306.45865 1.7627747 -44.265882 -876.87286 -330.27244 0 1207300 -330.27918 -330.27918 49.405189 49.723874 32.325236 66.166456 -330.27918 0 1207400 -330.27933 -330.27933 0.64403762 3.1053341 0.59740987 -1.7706311 -330.27933 0 1207500 -330.27933 -330.27933 -1.5567342 -1.0329539 -2.3496 -1.2876486 -330.27933 0 1207600 -330.27934 -330.27934 -0.029342733 -0.03180663 0.079801963 -0.13602353 -330.27934 0 1207700 -330.27934 -330.27934 -0.08613931 -0.27582652 0.045128915 -0.027720327 -330.27934 0 1207800 -330.27934 -330.27934 -2.8560095e-06 4.0129673e-05 -0.00059915139 0.00055045369 -330.27934 0 1207900 -330.27934 -330.27934 1.4473408e-06 0.00028566361 -0.00016815834 -0.00011316324 -330.27934 0 1208000 -330.27934 -330.27934 2.5165477e-07 -4.6020146e-07 -5.5379295e-07 1.7689587e-06 -330.27934 0 1208094 -330.27934 -330.27934 5.6130541e-09 -2.0063853e-09 1.2441355e-08 6.4041924e-09 -330.27934 0 Loop time of 0.613319 on 1 procs for 857 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 = -330.272441504 -330.279335419 -330.279335419 Force two-norm initial, final = 1.13237 1.80884e-11 Force max component initial, final = 1.08688 1.54171e-11 Final line search alpha, max atom move = 1 1.54171e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48982 | 0.48982 | 0.48982 | 0.0 | 79.86 Neigh | 0.05203 | 0.05203 | 0.05203 | 0.0 | 8.48 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 3.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.11 Other | | 0.05098 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 162 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 : 1208094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208094 -330.33133 -330.33133 -265.31425 -44.177788 -36.221596 -715.54337 -330.33133 0 1208100 -330.33522 -330.33522 193.60065 72.512145 124.93359 383.35621 -330.33522 0 1208200 -330.33645 -330.33645 -5.4577628 -1.8181182 -32.990349 18.435179 -330.33645 0 1208300 -330.33646 -330.33646 2.052869 2.136267 2.6048871 1.417453 -330.33646 0 1208400 -330.33647 -330.33647 0.14057088 0.20471987 -0.012616255 0.22960903 -330.33647 0 1208500 -330.33647 -330.33647 -0.015491045 0.00059334338 -0.003980417 -0.043086062 -330.33647 0 1208600 -330.33647 -330.33647 -9.0563704e-05 0.00036530999 -0.00056633208 -7.0669017e-05 -330.33647 0 1208700 -330.33647 -330.33647 -2.8069986e-05 -3.5562357e-05 -2.1265102e-05 -2.7382499e-05 -330.33647 0 1208800 -330.33647 -330.33647 -5.5320666e-06 -5.9124042e-06 -5.2877694e-06 -5.3960262e-06 -330.33647 0 1208894 -330.33647 -330.33647 -2.9735391e-08 7.3813659e-09 -3.9557029e-08 -5.7030509e-08 -330.33647 0 Loop time of 0.567842 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 = -330.33133292 -330.336465295 -330.336465295 Force two-norm initial, final = 0.927196 8.6593e-11 Force max component initial, final = 0.886676 7.06837e-11 Final line search alpha, max atom move = 1 7.06837e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47286 | 0.47286 | 0.47286 | 0.0 | 83.27 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 4.67 Comm | 0.01745 | 0.01745 | 0.01745 | 0.0 | 3.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.12 Other | | 0.05019 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208894 -330.36962 -330.36962 -176.18035 -74.195857 -14.290894 -440.0543 -330.36962 0 1208900 -330.37129 -330.37129 150.51963 186.07184 46.259999 219.22704 -330.37129 0 1209000 -330.37193 -330.37193 -3.1364736 -0.16050115 -7.3919486 -1.8569711 -330.37193 0 1209100 -330.37194 -330.37194 0.19561108 0.34558118 -0.040881433 0.28213348 -330.37194 0 1209200 -330.37195 -330.37195 0.46335841 -0.3126948 0.77533247 0.92743755 -330.37195 0 1209300 -330.37195 -330.37195 -0.074242509 -0.06568452 -0.076278246 -0.08076476 -330.37195 0 1209400 -330.37195 -330.37195 -0.0031110102 0.0066017146 -0.0092915554 -0.0066431897 -330.37195 0 1209500 -330.37195 -330.37195 -0.0042686139 -0.002487855 -0.0074698331 -0.0028481538 -330.37195 0 1209600 -330.37195 -330.37195 0.00014128479 0.0001416215 0.00014107841 0.00014115446 -330.37195 0 1209683 -330.37195 -330.37195 -3.5349043e-09 1.8910047e-07 -1.8313586e-07 -1.6569314e-08 -330.37195 0 Loop time of 0.550078 on 1 procs for 789 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 = -330.369618989 -330.37194535 -330.37194535 Force two-norm initial, final = 0.578047 3.31884e-10 Force max component initial, final = 0.545168 2.3421e-10 Final line search alpha, max atom move = 1 2.3421e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45792 | 0.45792 | 0.45792 | 0.0 | 83.25 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 4.89 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 3.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.12 Other | | 0.04781 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1209683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209683 -330.38192 -330.38192 -21.196249 -65.077982 31.539169 -30.049933 -330.38192 0 1209700 -330.38212 -330.38212 0.43859222 27.706985 -13.261714 -13.129494 -330.38212 0 1209800 -330.38214 -330.38214 1.41656 1.980323 3.2848795 -1.0155224 -330.38214 0 1209900 -330.38214 -330.38214 -0.084373625 -0.45401351 0.048587779 0.15230486 -330.38214 0 1210000 -330.38214 -330.38214 0.0084693918 -0.021196985 0.0084593691 0.038145791 -330.38214 0 1210100 -330.38214 -330.38214 0.00047903395 0.0054978887 -0.0039596532 -0.00010113361 -330.38214 0 1210200 -330.38214 -330.38214 5.7195249e-06 5.1104635e-06 5.4728862e-06 6.5752249e-06 -330.38214 0 1210300 -330.38214 -330.38214 1.4119102e-08 -3.2943186e-08 3.9181451e-08 3.6119041e-08 -330.38214 0 1210347 -330.38214 -330.38214 1.9488565e-08 1.8855003e-08 2.3972454e-08 1.5638239e-08 -330.38214 0 Loop time of 0.468644 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 = -330.381915712 -330.382144818 -330.382144818 Force two-norm initial, final = 0.111018 4.36141e-11 Force max component initial, final = 0.0806083 2.96908e-11 Final line search alpha, max atom move = 1 2.96908e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39534 | 0.39534 | 0.39534 | 0.0 | 84.36 Neigh | 0.015727 | 0.015727 | 0.015727 | 0.0 | 3.36 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.08 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.11 Other | | 0.04253 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1210347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210347 -330.36587 -330.36587 156.37595 -51.525293 96.529559 424.12358 -330.36587 0 1210400 -330.36734 -330.36734 -6.0087802 -8.0211852 -2.4341575 -7.570998 -330.36734 0 1210500 -330.36738 -330.36738 7.4441776 2.1570439 12.364106 7.8113828 -330.36738 0 1210600 -330.36738 -330.36738 0.098235363 0.22183963 -0.058157603 0.13102406 -330.36738 0 1210700 -330.36738 -330.36738 0.064108069 -0.016219963 0.025585863 0.18295831 -330.36738 0 1210800 -330.36738 -330.36738 0.00070026309 0.00081995611 0.0006994265 0.00058140667 -330.36738 0 1210900 -330.36738 -330.36738 9.0835706e-09 -3.3309277e-08 6.7101825e-08 -6.5418359e-09 -330.36738 0 1210935 -330.36738 -330.36738 -1.7380092e-08 -2.2409382e-08 -1.3165678e-08 -1.6565217e-08 -330.36738 0 Loop time of 0.426907 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365869417 -330.367376347 -330.367376347 Force two-norm initial, final = 0.564284 4.05678e-11 Force max component initial, final = 0.525324 2.7765e-11 Final line search alpha, max atom move = 1 2.7765e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35315 | 0.35315 | 0.35315 | 0.0 | 82.72 Neigh | 0.021551 | 0.021551 | 0.021551 | 0.0 | 5.05 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 3.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.12 Other | | 0.0384 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1210935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210935 -330.32822 -330.32822 245.97286 -76.38474 135.40438 678.89894 -330.32822 0 1211000 -330.33167 -330.33167 0.40415994 0.51469258 -3.700377 4.3981643 -330.33167 0 1211100 -330.33171 -330.33171 0.27787524 0.14816106 -0.16990993 0.85537458 -330.33171 0 1211200 -330.33171 -330.33171 0.10446343 -0.033792347 0.40005658 -0.052873959 -330.33171 0 1211300 -330.33171 -330.33171 0.0074171136 -0.036481373 0.00037564106 0.058357073 -330.33171 0 1211400 -330.33171 -330.33171 0.0084794878 0.023770232 -0.011538153 0.013206384 -330.33171 0 1211478 -330.33171 -330.33171 0.00084914045 0.0022542703 -0.00029984102 0.00059299213 -330.33171 0 Loop time of 0.372537 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328224625 -330.331710318 -330.331710318 Force two-norm initial, final = 0.897061 3.12107e-06 Force max component initial, final = 0.840988 2.79369e-06 Final line search alpha, max atom move = 1 2.79369e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30847 | 0.30847 | 0.30847 | 0.0 | 82.80 Neigh | 0.019922 | 0.019922 | 0.019922 | 0.0 | 5.35 Comm | 0.011481 | 0.011481 | 0.011481 | 0.0 | 3.08 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.12 Other | | 0.03214 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 61 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 : 1211478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211478 -330.2775 -330.2775 280.63301 -105.33351 150.99398 796.23857 -330.2775 0 1211500 -330.28176 -330.28176 -3.7038596 -3.4272328 127.48336 -135.16771 -330.28176 0 1211600 -330.28207 -330.28207 -8.184117 -25.694234 4.6538189 -3.5119365 -330.28207 0 1211700 -330.28208 -330.28208 1.0453066 1.4791816 -0.62234328 2.2790814 -330.28208 0 1211800 -330.28208 -330.28208 0.13725286 -0.02618352 0.089315658 0.34862643 -330.28208 0 1211900 -330.28208 -330.28208 0.0027806543 0.010711278 -0.0023563808 -1.2934697e-05 -330.28208 0 1212000 -330.28208 -330.28208 -0.0001434054 0.00061736931 -2.0867716e-06 -0.0010454988 -330.28208 0 1212079 -330.28208 -330.28208 2.7589853e-06 -3.5881158e-06 1.8155303e-05 -6.2902316e-06 -330.28208 0 Loop time of 0.401628 on 1 procs for 601 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 = -330.277499729 -330.28208136 -330.28208136 Force two-norm initial, final = 1.05254 7.83333e-08 Force max component initial, final = 0.986509 2.47953e-08 Final line search alpha, max atom move = 1 2.47953e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33266 | 0.33266 | 0.33266 | 0.0 | 82.83 Neigh | 0.021553 | 0.021553 | 0.021553 | 0.0 | 5.37 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03452 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1212079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212079 -330.22058 -330.22058 285.75389 -121.63971 151.40586 827.49554 -330.22058 0 1212100 -330.225 -330.225 -74.812935 -160.71819 -21.794606 -41.926008 -330.225 0 1212200 -330.22535 -330.22535 -5.4291819 -3.3037034 -14.769027 1.7851846 -330.22535 0 1212300 -330.22536 -330.22536 1.0749034 1.5662568 -0.48184206 2.1402955 -330.22536 0 1212400 -330.22536 -330.22536 0.28994377 0.21444382 0.68825285 -0.032865358 -330.22536 0 1212500 -330.22536 -330.22536 -0.12084858 -0.25950603 0.16674129 -0.26978098 -330.22536 0 1212600 -330.22536 -330.22536 -0.015543113 -0.022777226 -0.019383122 -0.0044689912 -330.22536 0 1212700 -330.22536 -330.22536 -0.026154646 0.012826491 -0.080009529 -0.011280899 -330.22536 0 1212780 -330.22536 -330.22536 -0.033192088 -0.018178621 -0.05363427 -0.027763373 -330.22536 0 Loop time of 0.484137 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 = -330.220576216 -330.22536073 -330.22536073 Force two-norm initial, final = 1.09423 8.13157e-05 Force max component initial, final = 1.02543 6.64707e-05 Final line search alpha, max atom move = 1 6.64707e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40237 | 0.40237 | 0.40237 | 0.0 | 83.11 Neigh | 0.023899 | 0.023899 | 0.023899 | 0.0 | 4.94 Comm | 0.014805 | 0.014805 | 0.014805 | 0.0 | 3.06 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.11 Other | | 0.04244 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1212780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212780 -330.16301 -330.16301 274.76623 -118.28426 142.73245 799.8505 -330.16301 0 1212800 -330.16702 -330.16702 20.472019 -22.883677 37.089955 47.209778 -330.16702 0 1212900 -330.16736 -330.16736 -2.4520854 -2.4844272 -4.9627329 0.090903862 -330.16736 0 1213000 -330.16736 -330.16736 0.057604403 0.095777184 0.058207206 0.018828818 -330.16736 0 1213100 -330.16736 -330.16736 -0.49251501 -0.85866823 0.05134662 -0.67022342 -330.16736 0 1213200 -330.16736 -330.16736 -0.020210085 -0.026991319 -0.033459052 -0.00017988498 -330.16736 0 1213242 -330.16736 -330.16736 -0.01283479 0.025878961 -0.037729913 -0.026653417 -330.16736 0 Loop time of 0.336628 on 1 procs for 462 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 = -330.163013168 -330.167363291 -330.167363291 Force two-norm initial, final = 1.05643 7.41564e-05 Force max component initial, final = 0.991364 4.67697e-05 Final line search alpha, max atom move = 1 4.67697e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26854 | 0.26854 | 0.26854 | 0.0 | 79.77 Neigh | 0.028037 | 0.028037 | 0.028037 | 0.0 | 8.33 Comm | 0.010913 | 0.010913 | 0.010913 | 0.0 | 3.24 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.12 Other | | 0.02866 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1213242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213242 -330.10918 -330.10918 254.60867 -95.246149 129.10643 729.96571 -330.10918 0 1213300 -330.11267 -330.11267 -5.1951085 2.952409 -8.1676905 -10.370044 -330.11267 0 1213400 -330.11273 -330.11273 -2.3626696 -2.4216609 -2.3403301 -2.3260179 -330.11273 0 1213500 -330.11273 -330.11273 -0.59508279 -1.4070584 -0.24970077 -0.1284892 -330.11273 0 1213600 -330.11273 -330.11273 -0.011124304 0.12329636 -0.23616533 0.079496055 -330.11273 0 1213700 -330.11273 -330.11273 0.003047416 0.00012924088 0.0036575236 0.0053554837 -330.11273 0 1213770 -330.11273 -330.11273 -0.00012488354 0.0017973895 -0.016807904 0.014635864 -330.11273 0 Loop time of 0.395617 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10917768 -330.112727634 -330.112727634 Force two-norm initial, final = 0.961256 2.8128e-05 Force max component initial, final = 0.904921 2.08392e-05 Final line search alpha, max atom move = 1 2.08392e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32113 | 0.32113 | 0.32113 | 0.0 | 81.17 Neigh | 0.025913 | 0.025913 | 0.025913 | 0.0 | 6.55 Comm | 0.012653 | 0.012653 | 0.012653 | 0.0 | 3.20 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.03538 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1213770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213770 -330.0623 -330.0623 224.81909 -64.531189 110.79512 628.19333 -330.0623 0 1213800 -330.06478 -330.06478 -21.181824 -40.960833 -29.879315 7.2946756 -330.06478 0 1213900 -330.06489 -330.06489 -10.403396 -3.7754731 -5.7913034 -21.643412 -330.06489 0 1214000 -330.0649 -330.0649 0.55321009 1.3745936 -0.072119016 0.35715568 -330.0649 0 1214100 -330.0649 -330.0649 0.11135268 -0.085729097 0.14463508 0.27515207 -330.0649 0 1214200 -330.0649 -330.0649 -0.11333845 -0.13779102 -0.085539781 -0.11668456 -330.0649 0 1214300 -330.0649 -330.0649 -0.01814403 -0.019999637 -0.020596082 -0.013836371 -330.0649 0 1214400 -330.0649 -330.0649 -0.050535983 -0.037205264 -0.065375752 -0.049026932 -330.0649 0 1214500 -330.0649 -330.0649 -0.014685921 -0.0073794587 -0.01572812 -0.020950183 -330.0649 0 1214600 -330.0649 -330.0649 0.00028101942 0.00015213377 0.00032888645 0.00036203804 -330.0649 0 1214678 -330.0649 -330.0649 -5.454776e-08 4.9495215e-08 -1.8717196e-07 -2.5966541e-08 -330.0649 0 Loop time of 0.603397 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.06230357 -330.064895919 -330.064895919 Force two-norm initial, final = 0.824312 6.42006e-10 Force max component initial, final = 0.778902 2.32109e-10 Final line search alpha, max atom move = 1 2.32109e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50287 | 0.50287 | 0.50287 | 0.0 | 83.34 Neigh | 0.02861 | 0.02861 | 0.02861 | 0.0 | 4.74 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05246 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1214678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214678 -330.02438 -330.02438 183.85662 -38.426831 87.052486 502.94421 -330.02438 0 1214700 -330.02593 -330.02593 59.711123 41.992884 55.516125 81.62436 -330.02593 0 1214800 -330.02603 -330.02603 -2.5323319 -0.60138797 -0.76047176 -6.235136 -330.02603 0 1214900 -330.02603 -330.02603 -0.81315615 -0.30112598 -0.13003393 -2.0083085 -330.02603 0 1215000 -330.02603 -330.02603 0.0020623802 0.19004845 -0.047425697 -0.13643562 -330.02603 0 1215100 -330.02603 -330.02603 9.8935744e-06 0.00050930231 -0.0005134602 3.3838609e-05 -330.02603 0 1215200 -330.02603 -330.02603 1.4668363e-07 2.9475984e-07 5.7246186e-07 -4.2717082e-07 -330.02603 0 1215300 -330.02603 -330.02603 -9.1009876e-09 2.4407428e-08 -4.9248736e-08 -2.4616554e-09 -330.02603 0 1215304 -330.02603 -330.02603 -4.6162692e-08 -4.3367511e-08 -5.482765e-08 -4.0292916e-08 -330.02603 0 Loop time of 0.419787 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 = -330.024384456 -330.026030867 -330.026030867 Force two-norm initial, final = 0.657805 1.13914e-10 Force max component initial, final = 0.623713 6.80021e-11 Final line search alpha, max atom move = 1 6.80021e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34922 | 0.34922 | 0.34922 | 0.0 | 83.19 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 4.80 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 3.08 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.12 Other | | 0.03687 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1215304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215304 -329.99652 -329.99652 136.95306 -14.182775 60.446329 364.59561 -329.99652 0 1215400 -329.99737 -329.99737 0.097422688 -0.56089356 1.4342464 -0.58108475 -329.99737 0 1215500 -329.99738 -329.99738 -0.75181494 -1.9539172 -0.37856776 0.077040128 -329.99738 0 1215600 -329.99738 -329.99738 -0.21452236 -0.35843876 -0.21551278 -0.069615524 -329.99738 0 1215700 -329.99738 -329.99738 -0.049950904 -0.091042814 -0.021927622 -0.036882274 -329.99738 0 1215800 -329.99738 -329.99738 0.0002805753 -0.00029513423 -0.00044238338 0.0015792435 -329.99738 0 1215864 -329.99738 -329.99738 3.0169622e-06 -8.0839279e-07 1.0573607e-06 8.8019186e-06 -329.99738 0 Loop time of 0.367902 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996519684 -329.997378403 -329.997378403 Force two-norm initial, final = 0.474989 3.71243e-08 Force max component initial, final = 0.45221 1.09167e-08 Final line search alpha, max atom move = 1 1.09167e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 82.88 Neigh | 0.019287 | 0.019287 | 0.019287 | 0.0 | 5.24 Comm | 0.011399 | 0.011399 | 0.011399 | 0.0 | 3.10 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.03174 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1215864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215864 -329.97959 -329.97959 85.822342 4.7969396 34.181021 218.48907 -329.97959 0 1215900 -329.97988 -329.97988 -14.05011 -9.1043926 -23.965221 -9.080716 -329.97988 0 1216000 -329.97989 -329.97989 0.66056392 1.0868301 0.37605931 0.51880233 -329.97989 0 1216100 -329.97989 -329.97989 0.23793771 0.34234264 0.11785709 0.25361341 -329.97989 0 1216200 -329.97989 -329.97989 0.16413126 -0.073542477 0.32135239 0.24458387 -329.97989 0 1216300 -329.97989 -329.97989 -0.0040961513 -0.046013697 0.0076099685 0.026115275 -329.97989 0 1216400 -329.97989 -329.97989 -0.01290434 -0.01061388 -0.016084685 -0.012014455 -329.97989 0 1216500 -329.97989 -329.97989 0.0014524011 0.0067467146 -0.00029749163 -0.0020920197 -329.97989 0 1216600 -329.97989 -329.97989 -3.2004942e-05 0.0012695407 0.0011697483 -0.0025353038 -329.97989 0 1216700 -329.97989 -329.97989 -1.2083954e-06 -2.5247973e-06 2.1467702e-07 -1.315066e-06 -329.97989 0 1216795 -329.97989 -329.97989 1.5877756e-08 1.4000464e-08 1.4131889e-08 1.9500914e-08 -329.97989 0 Loop time of 0.599405 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 = -329.97958724 -329.979893675 -329.979893675 Force two-norm initial, final = 0.283761 4.06195e-11 Force max component initial, final = 0.271024 2.41894e-11 Final line search alpha, max atom move = 1 2.41894e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 85.51 Neigh | 0.014203 | 0.014203 | 0.014203 | 0.0 | 2.37 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 2.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.12 Other | | 0.05393 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1216795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216795 -329.97423 -329.97423 25.600767 3.3494972 8.8214321 64.631371 -329.97423 0 1216800 -329.97425 -329.97425 -18.971258 -20.316815 -26.889053 -9.707905 -329.97425 0 1216900 -329.97426 -329.97426 -0.69768466 -1.0082501 -1.560845 0.47604114 -329.97426 0 1217000 -329.97426 -329.97426 0.13540302 0.17589924 0.10384577 0.12646406 -329.97426 0 1217100 -329.97426 -329.97426 -0.071433167 0.11778845 -0.13633794 -0.19575001 -329.97426 0 1217200 -329.97426 -329.97426 0.026792187 0.008431064 0.024121851 0.047823646 -329.97426 0 1217300 -329.97426 -329.97426 0.0047061085 0.016324968 -0.016750801 0.014544158 -329.97426 0 1217400 -329.97426 -329.97426 0.011282126 0.0021980991 0.01028207 0.021366209 -329.97426 0 1217500 -329.97426 -329.97426 -0.0022279226 -0.0021653241 -0.0021635336 -0.00235491 -329.97426 0 1217600 -329.97426 -329.97426 4.0114759e-05 3.4915512e-05 4.4807332e-05 4.0621432e-05 -329.97426 0 1217700 -329.97426 -329.97426 5.1063814e-09 2.2485452e-08 8.2067175e-09 -1.5373025e-08 -329.97426 0 1217702 -329.97426 -329.97426 -5.4243371e-08 -6.9664786e-08 -3.9647645e-08 -5.3417683e-08 -329.97426 0 Loop time of 0.573611 on 1 procs for 907 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 = -329.974227914 -329.974261281 -329.974261281 Force two-norm initial, final = 0.0842011 1.21448e-10 Force max component initial, final = 0.0801775 8.64237e-11 Final line search alpha, max atom move = 1 8.64237e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49842 | 0.49842 | 0.49842 | 0.0 | 86.89 Neigh | 0.0056493 | 0.0056493 | 0.0056493 | 0.0 | 0.98 Comm | 0.016765 | 0.016765 | 0.016765 | 0.0 | 2.92 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.13 Other | | 0.05188 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 18 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 : 1217702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217702 -329.98055 -329.98055 -38.099209 -7.4661412 -16.104723 -90.726762 -329.98055 0 1217800 -329.98063 -329.98063 -2.7256919 -3.7774028 -1.4361584 -2.9635145 -329.98063 0 1217900 -329.98063 -329.98063 0.4577353 0.4014762 0.5622095 0.4095202 -329.98063 0 1218000 -329.98063 -329.98063 -0.0015362572 -0.034640342 -0.0025261047 0.032557675 -329.98063 0 1218100 -329.98063 -329.98063 0.0023263486 0.002869248 0.0015769891 0.0025328088 -329.98063 0 1218200 -329.98063 -329.98063 1.1465948e-06 -3.5648874e-05 -2.0961478e-05 6.0050137e-05 -329.98063 0 1218300 -329.98063 -329.98063 8.9413131e-08 -2.4095843e-09 3.2834027e-07 -5.769129e-08 -329.98063 0 1218321 -329.98063 -329.98063 -5.7584513e-07 -5.682783e-07 -6.3348044e-07 -5.2577665e-07 -329.98063 0 Loop time of 0.420325 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980545454 -329.98062876 -329.98062876 Force two-norm initial, final = 0.121233 1.28397e-09 Force max component initial, final = 0.112552 7.85844e-10 Final line search alpha, max atom move = 1 7.85844e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36061 | 0.36061 | 0.36061 | 0.0 | 85.79 Neigh | 0.0069251 | 0.0069251 | 0.0069251 | 0.0 | 1.65 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 3.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.03939 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1218321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218321 -329.99814 -329.99814 -94.038744 -2.2970905 -41.140752 -238.67839 -329.99814 0 1218400 -329.99858 -329.99858 0.13036282 0.13961513 -0.82182489 1.0732982 -329.99858 0 1218500 -329.99858 -329.99858 0.063724627 -0.1119095 -0.33057932 0.6336627 -329.99858 0 1218600 -329.99858 -329.99858 -0.003566133 -0.15903213 -0.18089921 0.32923294 -329.99858 0 1218700 -329.99858 -329.99858 0.020314849 0.1128307 -0.010964782 -0.04092137 -329.99858 0 1218800 -329.99858 -329.99858 -0.0017496668 -0.0036913699 -0.0023761101 0.00081847952 -329.99858 0 1218900 -329.99858 -329.99858 9.591842e-05 0.00061086604 0.00032103466 -0.00064414544 -329.99858 0 1219000 -329.99858 -329.99858 -7.0797716e-07 4.0586322e-07 -4.0163059e-06 1.4865112e-06 -329.99858 0 1219058 -329.99858 -329.99858 4.3459647e-08 1.3076667e-07 -1.4831556e-07 1.4792782e-07 -329.99858 0 Loop time of 0.500416 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.998139904 -329.998582032 -329.998582032 Force two-norm initial, final = 0.313031 7.71399e-10 Force max component initial, final = 0.296086 1.83973e-10 Final line search alpha, max atom move = 1 1.83973e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4272 | 0.4272 | 0.4272 | 0.0 | 85.37 Neigh | 0.013536 | 0.013536 | 0.013536 | 0.0 | 2.70 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 2.95 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.04425 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1219058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219058 -330.0263 -330.0263 -142.98405 16.025505 -66.523477 -378.45418 -330.0263 0 1219100 -330.02734 -330.02734 5.305508 -1.2828749 11.967404 5.2319947 -330.02734 0 1219200 -330.02737 -330.02737 0.0097425223 0.063059263 -0.30786614 0.27403444 -330.02737 0 1219300 -330.02737 -330.02737 -0.014582953 0.66363153 0.27958524 -0.98696562 -330.02737 0 1219400 -330.02737 -330.02737 0.14469622 0.22104365 0.058133696 0.15491132 -330.02737 0 1219500 -330.02737 -330.02737 0.039179068 -0.0051510621 0.055818698 0.066869567 -330.02737 0 1219600 -330.02737 -330.02737 -0.00035387927 -0.00052395029 -0.0006055093 6.7821791e-05 -330.02737 0 1219700 -330.02737 -330.02737 -9.7558383e-07 6.7646364e-06 1.6504947e-05 -2.6196335e-05 -330.02737 0 1219800 -330.02737 -330.02737 9.6322027e-09 -8.4974957e-08 9.3309693e-08 2.0561872e-08 -330.02737 0 1219833 -330.02737 -330.02737 1.0903998e-09 1.6846857e-08 9.9325965e-08 -1.1290162e-07 -330.02737 0 Loop time of 0.5136 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026303763 -330.027370515 -330.027370515 Force two-norm initial, final = 0.495472 1.98942e-10 Force max component initial, final = 0.469443 1.40051e-10 Final line search alpha, max atom move = 1 1.40051e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43242 | 0.43242 | 0.43242 | 0.0 | 84.19 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 3.64 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.08 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04592 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1219833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219833 -330.0643 -330.0643 -189.35723 33.530316 -90.720293 -510.8817 -330.0643 0 1219900 -330.0662 -330.0662 0.14415173 -10.037669 4.339543 6.130581 -330.0662 0 1220000 -330.06622 -330.06622 0.92705694 1.4580666 0.22980529 1.093299 -330.06622 0 1220100 -330.06622 -330.06622 0.10447566 0.010493121 0.12686931 0.17606455 -330.06622 0 1220200 -330.06622 -330.06622 0.016410128 0.024283182 0.0038954904 0.021051711 -330.06622 0 1220300 -330.06622 -330.06622 -0.0029389877 -0.0044024566 -0.0018012011 -0.0026133056 -330.06622 0 1220400 -330.06622 -330.06622 -3.3795233e-05 -5.4355669e-05 -1.7426077e-06 -4.5287422e-05 -330.06622 0 1220498 -330.06622 -330.06622 8.3625443e-06 8.4332538e-06 7.9479651e-06 8.7064141e-06 -330.06622 0 Loop time of 0.451418 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064295021 -330.066217006 -330.066217006 Force two-norm initial, final = 0.668631 1.79944e-08 Force max component initial, final = 0.63363 1.0799e-08 Final line search alpha, max atom move = 1 1.0799e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37597 | 0.37597 | 0.37597 | 0.0 | 83.29 Neigh | 0.02006 | 0.02006 | 0.02006 | 0.0 | 4.44 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 3.12 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.04072 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1220498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220498 -330.1111 -330.1111 -228.04499 54.083373 -110.27944 -627.9389 -330.1111 0 1220500 -330.11135 -330.11135 -49.229829 -80.477688 -85.410315 18.198517 -330.11135 0 1220600 -330.11399 -330.11399 1.6823593 0.92224113 6.7744061 -2.6495693 -330.11399 0 1220700 -330.11401 -330.11401 -0.080956154 1.5358309 -2.3536471 0.57494772 -330.11401 0 1220800 -330.11401 -330.11401 -0.086837416 0.081914587 -0.082108474 -0.26031836 -330.11401 0 1220874 -330.11401 -330.11401 0.032668501 0.0027843858 0.023686855 0.071534262 -330.11401 0 Loop time of 0.287341 on 1 procs for 376 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.1110998 -330.114008335 -330.114008335 Force two-norm initial, final = 0.821744 9.36638e-05 Force max component initial, final = 0.778684 8.87164e-05 Final line search alpha, max atom move = 1 8.87164e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22395 | 0.22395 | 0.22395 | 0.0 | 77.94 Neigh | 0.028305 | 0.028305 | 0.028305 | 0.0 | 9.85 Comm | 0.0097253 | 0.0097253 | 0.0097253 | 0.0 | 3.38 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.11 Other | | 0.025 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1220874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220874 -330.16473 -330.16473 -253.81705 79.104908 -124.11322 -716.44285 -330.16473 0 1220900 -330.16835 -330.16835 -7.1592097 -45.715443 9.8267591 14.411054 -330.16835 0 1221000 -330.16857 -330.16857 -2.4526754 -2.840975 -1.4050496 -3.1120016 -330.16857 0 1221100 -330.16857 -330.16857 -1.7451501 -2.156706 -2.3016626 -0.77708178 -330.16857 0 1221200 -330.16857 -330.16857 0.092720273 0.12424691 0.064048698 0.089865213 -330.16857 0 1221247 -330.16857 -330.16857 0.00019593935 -0.00025047749 -1.2780106e-05 0.00085107565 -330.16857 0 Loop time of 0.272324 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164728904 -330.168574194 -330.168574194 Force two-norm initial, final = 0.938638 4.92659e-06 Force max component initial, final = 0.888261 1.05534e-06 Final line search alpha, max atom move = 1 1.05534e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21041 | 0.21041 | 0.21041 | 0.0 | 77.27 Neigh | 0.029938 | 0.029938 | 0.029938 | 0.0 | 10.99 Comm | 0.0092583 | 0.0092583 | 0.0092583 | 0.0 | 3.40 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.11 Other | | 0.02236 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 93 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 : 1221247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221247 -330.22184 -330.22184 -266.46264 97.005946 -133.71628 -762.6776 -330.22184 0 1221300 -330.22618 -330.22618 18.113518 28.141222 -8.3806924 34.580024 -330.22618 0 1221400 -330.22634 -330.22634 -10.480412 -13.28266 -9.374595 -8.7839818 -330.22634 0 1221500 -330.22635 -330.22635 0.1404179 0.46600456 -1.7061241 1.6613732 -330.22635 0 1221600 -330.22635 -330.22635 0.3275737 -1.4692892 0.065223074 2.3867872 -330.22635 0 1221698 -330.22635 -330.22635 -0.047102177 0.036072455 -0.095561869 -0.081817116 -330.22635 0 Loop time of 0.322383 on 1 procs for 451 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 = -330.221843267 -330.226346118 -330.226346118 Force two-norm initial, final = 1.00143 0.000164478 Force max component initial, final = 0.94538 0.000118435 Final line search alpha, max atom move = 1 0.000118435 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24709 | 0.24709 | 0.24709 | 0.0 | 76.65 Neigh | 0.0374 | 0.0374 | 0.0374 | 0.0 | 11.60 Comm | 0.010929 | 0.010929 | 0.010929 | 0.0 | 3.39 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.11 Other | | 0.02653 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221698 -330.2776 -330.2776 -262.62156 101.89959 -138.21748 -751.54679 -330.2776 0 1221700 -330.27798 -330.27798 -61.03298 -96.986287 -106.78568 20.673028 -330.27798 0 1221800 -330.2822 -330.2822 1.9161821 1.1683528 1.6937447 2.8864489 -330.2822 0 1221900 -330.28221 -330.28221 -0.23470609 -0.73552132 0.080418497 -0.049015449 -330.28221 0 1222000 -330.28222 -330.28222 -0.60609717 -0.92030886 -0.80652464 -0.09145801 -330.28222 0 1222100 -330.28222 -330.28222 0.27822769 0.27919395 0.27582428 0.27966483 -330.28222 0 1222200 -330.28222 -330.28222 0.17517736 0.13740995 0.11651392 0.2716082 -330.28222 0 1222300 -330.28222 -330.28222 0.038875507 0.041069177 0.044923071 0.030634273 -330.28222 0 1222400 -330.28222 -330.28222 0.018961951 0.017576987 0.019946985 0.01936188 -330.28222 0 1222500 -330.28222 -330.28222 -8.9027834e-06 5.882451e-05 -6.0401451e-05 -2.5131409e-05 -330.28222 0 1222600 -330.28222 -330.28222 -7.5868666e-08 2.6276999e-06 4.2753895e-06 -7.1306954e-06 -330.28222 0 1222700 -330.28222 -330.28222 1.7943326e-09 5.0107764e-09 4.3916748e-09 -4.0194533e-09 -330.28222 0 1222789 -330.28222 -330.28222 1.0406106e-08 1.5484483e-08 3.7407184e-09 1.1993116e-08 -330.28222 0 Loop time of 0.71105 on 1 procs for 1091 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277602047 -330.282215198 -330.282215198 Force two-norm initial, final = 0.989963 2.55853e-11 Force max component initial, final = 0.931376 1.918e-11 Final line search alpha, max atom move = 1 1.918e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60252 | 0.60252 | 0.60252 | 0.0 | 84.74 Neigh | 0.021763 | 0.021763 | 0.021763 | 0.0 | 3.06 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 3.06 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.06399 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1222789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222789 -330.32553 -330.32553 -235.17524 95.926711 -133.33684 -668.11557 -330.32553 0 1222800 -330.32887 -330.32887 -185.71055 -92.436938 -265.38859 -199.30613 -330.32887 0 1222900 -330.32946 -330.32946 -2.1347532 -3.5350859 -1.8614173 -1.0077564 -330.32946 0 1223000 -330.32947 -330.32947 1.632099 2.6267963 -0.15949059 2.4289914 -330.32947 0 1223100 -330.32947 -330.32947 0.53070027 0.0040253145 1.2761686 0.31190685 -330.32947 0 1223200 -330.32947 -330.32947 0.013109155 0.085771514 -0.020133534 -0.026310515 -330.32947 0 1223300 -330.32947 -330.32947 -0.0021449242 -0.0019349285 -0.013207285 0.0087074408 -330.32947 0 1223400 -330.32947 -330.32947 -1.8390991e-05 4.1017531e-05 -2.6927666e-05 -6.9262839e-05 -330.32947 0 1223500 -330.32947 -330.32947 7.0858738e-07 4.0342784e-07 8.8207029e-07 8.4026399e-07 -330.32947 0 1223600 -330.32947 -330.32947 -3.3338582e-10 2.5774709e-09 -1.1327708e-08 7.7500796e-09 -330.32947 0 1223615 -330.32947 -330.32947 -4.12122e-09 -1.0144537e-09 -4.2875161e-09 -7.0616901e-09 -330.32947 0 Loop time of 0.577572 on 1 procs for 826 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 = -330.325532189 -330.329473408 -330.329473408 Force two-norm initial, final = 0.884418 1.39848e-11 Force max component initial, final = 0.827803 8.75126e-12 Final line search alpha, max atom move = 1 8.75126e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47694 | 0.47694 | 0.47694 | 0.0 | 82.58 Neigh | 0.02892 | 0.02892 | 0.02892 | 0.0 | 5.01 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 3.14 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Other | | 0.05273 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223615 -330.35792 -330.35792 -172.97113 85.64534 -113.83107 -490.72766 -330.35792 0 1223700 -330.36029 -330.36029 -2.3292571 -6.5923024 -14.566681 14.171212 -330.36029 0 1223800 -330.36033 -330.36033 7.5149995 4.9548403 10.032894 7.5572642 -330.36033 0 1223900 -330.36033 -330.36033 -0.20676429 -0.44929842 -0.1353619 -0.035632553 -330.36033 0 1224000 -330.36033 -330.36033 -0.44104022 -0.743025 -0.30681401 -0.27328165 -330.36033 0 1224100 -330.36033 -330.36033 -0.0019225577 0.049846265 -0.07871482 0.023100881 -330.36033 0 1224200 -330.36033 -330.36033 -0.012779977 -0.047858246 0.027622604 -0.018104289 -330.36033 0 1224241 -330.36033 -330.36033 -0.0163683 -0.014688667 -0.014568194 -0.019848038 -330.36033 0 Loop time of 0.432372 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357920765 -330.360327753 -330.360327753 Force two-norm initial, final = 0.657628 3.92318e-05 Force max component initial, final = 0.607898 2.45911e-05 Final line search alpha, max atom move = 1 2.45911e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35007 | 0.35007 | 0.35007 | 0.0 | 80.97 Neigh | 0.029727 | 0.029727 | 0.029727 | 0.0 | 6.88 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 3.23 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.12 Other | | 0.03797 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1224241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224241 -330.36739 -330.36739 -57.619194 84.644084 -74.492159 -183.00951 -330.36739 0 1224300 -330.3679 -330.3679 -5.0103995 2.4042465 -8.0614102 -9.3740347 -330.3679 0 1224400 -330.36791 -330.36791 -1.7895981 -1.1630455 -2.587413 -1.6183359 -330.36791 0 1224500 -330.36791 -330.36791 -0.18696844 -0.16088481 -0.2078771 -0.19214342 -330.36791 0 1224600 -330.36791 -330.36791 0.051081244 0.068562825 0.0054146643 0.079266244 -330.36791 0 1224700 -330.36791 -330.36791 0.0052856638 0.0091695565 0.0034996896 0.0031877454 -330.36791 0 1224736 -330.36791 -330.36791 0.0025602226 0.00012629977 0.0068490736 0.00070529429 -330.36791 0 Loop time of 0.319776 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367386836 -330.367909148 -330.367909148 Force two-norm initial, final = 0.27799 2.97776e-05 Force max component initial, final = 0.226672 8.48344e-06 Final line search alpha, max atom move = 1 8.48344e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26434 | 0.26434 | 0.26434 | 0.0 | 82.66 Neigh | 0.016707 | 0.016707 | 0.016707 | 0.0 | 5.22 Comm | 0.010099 | 0.010099 | 0.010099 | 0.0 | 3.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.12 Other | | 0.02817 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224736 -330.34839 -330.34839 155.30716 130.14207 -17.562939 353.34235 -330.34839 0 1224800 -330.34961 -330.34961 -0.18512099 -1.339668 1.3974053 -0.61310027 -330.34961 0 1224900 -330.34963 -330.34963 -1.4457484 -0.6671775 -2.878094 -0.79197375 -330.34963 0 1225000 -330.34963 -330.34963 -1.2749362 -0.41409273 -2.3834047 -1.0273113 -330.34963 0 1225100 -330.34963 -330.34963 -0.46701107 -0.51148489 -0.51872558 -0.37082273 -330.34963 0 1225200 -330.34963 -330.34963 -0.31257412 -0.40191296 0.00052622427 -0.53633564 -330.34963 0 1225300 -330.34963 -330.34963 -0.054982883 -0.0522963 -0.076188097 -0.036464253 -330.34963 0 1225400 -330.34963 -330.34963 -0.072081113 0.11817079 -0.21690732 -0.11750681 -330.34963 0 1225500 -330.34963 -330.34963 -0.0028150176 -0.014610444 0.017764996 -0.011599605 -330.34963 0 1225600 -330.34963 -330.34963 2.4709324e-05 2.9262052e-05 9.8289068e-05 -5.3423148e-05 -330.34963 0 1225700 -330.34963 -330.34963 3.4618605e-05 4.391022e-05 2.5090409e-05 3.4855185e-05 -330.34963 0 1225800 -330.34963 -330.34963 6.3174342e-07 7.3955681e-07 4.9350196e-07 6.6217148e-07 -330.34963 0 1225894 -330.34963 -330.34963 -3.68541e-09 -5.5413831e-09 -2.2106281e-09 -3.3042188e-09 -330.34963 0 Loop time of 0.771028 on 1 procs for 1158 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 = -330.348393958 -330.349632286 -330.349632286 Force two-norm initial, final = 0.486797 1.1274e-11 Force max component initial, final = 0.437618 6.86375e-12 Final line search alpha, max atom move = 1 6.86375e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65905 | 0.65905 | 0.65905 | 0.0 | 85.48 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 2.02 Comm | 0.023294 | 0.023294 | 0.023294 | 0.0 | 3.02 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.12 Other | | 0.07202 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1225894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225894 -330.30223 -330.30223 323.81951 132.80236 24.431534 814.22464 -330.30223 0 1225900 -330.30562 -330.30562 73.410981 4.8485354 56.364202 159.0202 -330.30562 0 1226000 -330.30711 -330.30711 -3.2622627 -2.0849056 -2.3600441 -5.3418384 -330.30711 0 1226100 -330.30713 -330.30713 -0.25397266 -0.45649006 0.66692198 -0.97234989 -330.30713 0 1226200 -330.30713 -330.30713 -0.050760382 -0.014220182 0.17195076 -0.31001172 -330.30713 0 1226300 -330.30713 -330.30713 -0.0060500446 -0.005964174 -0.010248365 -0.0019375943 -330.30713 0 1226400 -330.30713 -330.30713 -0.01668137 -0.017205388 -0.014708541 -0.018130181 -330.30713 0 1226500 -330.30713 -330.30713 -0.0073998622 0.00036770846 -0.04398594 0.021418645 -330.30713 0 1226600 -330.30713 -330.30713 0.020150302 0.019482794 0.020513802 0.020454309 -330.30713 0 1226700 -330.30713 -330.30713 5.2934067e-08 8.4067549e-07 -7.6292635e-07 8.1053054e-08 -330.30713 0 1226705 -330.30713 -330.30713 3.1979743e-09 1.1494359e-06 -1.0823079e-06 -5.7534099e-08 -330.30713 0 Loop time of 0.551611 on 1 procs for 811 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 = -330.302230232 -330.307130362 -330.307130362 Force two-norm initial, final = 1.06238 2.25409e-09 Force max component initial, final = 1.00855 1.42426e-09 Final line search alpha, max atom move = 1 1.42426e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45582 | 0.45582 | 0.45582 | 0.0 | 82.63 Neigh | 0.029498 | 0.029498 | 0.029498 | 0.0 | 5.35 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 3.13 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.0481 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1226705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226705 -330.23876 -330.23876 383.22138 69.548381 44.032638 1036.0831 -330.23876 0 1226800 -330.24617 -330.24617 40.164542 61.698104 24.673144 34.122378 -330.24617 0 1226900 -330.24621 -330.24621 0.78584424 -0.93677242 1.22562 2.0686851 -330.24621 0 1227000 -330.24621 -330.24621 0.42408978 -0.098328443 1.2484197 0.12217804 -330.24621 0 1227100 -330.24621 -330.24621 0.16814692 0.23830101 0.23841276 0.027726993 -330.24621 0 1227200 -330.24621 -330.24621 0.025239266 -0.018085931 0.07733029 0.016473439 -330.24621 0 1227300 -330.24621 -330.24621 0.035230356 -0.033957267 0.032864137 0.1067842 -330.24621 0 1227400 -330.24621 -330.24621 0.0079843654 0.0028096724 0.017004194 0.0041392299 -330.24621 0 1227500 -330.24621 -330.24621 -9.4508162e-05 -0.00027921613 0.00012125224 -0.00012556059 -330.24621 0 1227600 -330.24621 -330.24621 5.5529737e-08 5.2892064e-08 5.4348274e-08 5.9348872e-08 -330.24621 0 1227611 -330.24621 -330.24621 1.459521e-09 5.0535257e-09 6.6159971e-09 -7.2909598e-09 -330.24621 0 Loop time of 0.598152 on 1 procs for 906 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 = -330.238758324 -330.246208581 -330.246208581 Force two-norm initial, final = 1.33881 2.99156e-11 Force max component initial, final = 1.28367 9.03126e-12 Final line search alpha, max atom move = 1 9.03126e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49777 | 0.49777 | 0.49777 | 0.0 | 83.22 Neigh | 0.027044 | 0.027044 | 0.027044 | 0.0 | 4.52 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 3.13 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.05374 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1227611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227611 -330.1656 -330.1656 394.26505 0.47879484 51.690305 1130.626 -330.1656 0 1227700 -330.17412 -330.17412 2.672319 -0.72579908 6.7935245 1.9492316 -330.17412 0 1227800 -330.17413 -330.17413 -0.55831158 -1.2138012 -0.74985431 0.28872076 -330.17413 0 1227900 -330.17413 -330.17413 -0.057076112 -0.0077241956 -0.044655433 -0.11884871 -330.17413 0 1228000 -330.17413 -330.17413 0.052917206 0.051698874 0.097156857 0.0098958877 -330.17413 0 1228100 -330.17413 -330.17413 0.00074493219 -0.00092749673 0.00082425515 0.0023380381 -330.17413 0 1228200 -330.17413 -330.17413 7.2825916e-08 -6.1254671e-08 -2.8050795e-08 3.0778321e-07 -330.17413 0 1228244 -330.17413 -330.17413 1.3536001e-06 1.1043452e-06 1.8107154e-06 1.1457397e-06 -330.17413 0 Loop time of 0.423653 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165599063 -330.174133054 -330.174133054 Force two-norm initial, final = 1.45788 3.02315e-09 Force max component initial, final = 1.40118 2.2446e-09 Final line search alpha, max atom move = 1 2.2446e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34608 | 0.34608 | 0.34608 | 0.0 | 81.69 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 6.17 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.21 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.12 Other | | 0.03724 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228244 -330.08909 -330.08909 385.12652 -47.888711 54.958008 1148.3102 -330.08909 0 1228300 -330.09749 -330.09749 -5.6827869 -0.84502946 -22.779456 6.5761249 -330.09749 0 1228400 -330.0976 -330.0976 3.0743637 2.426227 4.2228164 2.5740478 -330.0976 0 1228500 -330.0976 -330.0976 -0.17933159 -0.5873346 -0.016943021 0.066282844 -330.0976 0 1228600 -330.0976 -330.0976 -0.00071567356 -0.024907368 -0.015475491 0.038235838 -330.0976 0 1228700 -330.0976 -330.0976 1.2833284e-05 2.2281144e-05 2.4898041e-06 1.3728904e-05 -330.0976 0 1228800 -330.0976 -330.0976 -3.8392335e-08 -1.7031668e-07 1.0208916e-07 -4.6949482e-08 -330.0976 0 1228857 -330.0976 -330.0976 -8.2847818e-10 9.1411255e-11 2.3950669e-11 -2.6007965e-09 -330.0976 0 Loop time of 0.412823 on 1 procs for 613 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 = -330.089087818 -330.097603121 -330.097603121 Force two-norm initial, final = 1.48115 3.99634e-12 Force max component initial, final = 1.42349 3.22331e-12 Final line search alpha, max atom move = 1 3.22331e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32803 | 0.32803 | 0.32803 | 0.0 | 79.46 Neigh | 0.034642 | 0.034642 | 0.034642 | 0.0 | 8.39 Comm | 0.013848 | 0.013848 | 0.013848 | 0.0 | 3.35 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.03568 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1228857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228857 -330.01448 -330.01448 368.67322 -66.588305 58.305936 1114.302 -330.01448 0 1228900 -330.02207 -330.02207 -16.795285 -82.762131 -35.561252 67.937528 -330.02207 0 1229000 -330.02225 -330.02225 -2.3825961 -1.1775806 -1.646279 -4.3239287 -330.02225 0 1229100 -330.02226 -330.02226 -0.13181173 -0.51669408 -1.0278458 1.1491046 -330.02226 0 1229200 -330.02226 -330.02226 0.0065980687 0.0095074067 0.011061219 -0.00077442011 -330.02226 0 1229300 -330.02226 -330.02226 5.1227839e-06 -1.4806897e-05 8.8959368e-06 2.1279312e-05 -330.02226 0 1229400 -330.02226 -330.02226 -2.2654957e-07 -2.2659533e-07 -1.9872524e-07 -2.5432813e-07 -330.02226 0 1229449 -330.02226 -330.02226 1.4298491e-08 1.6549171e-08 1.5044511e-08 1.1301792e-08 -330.02226 0 Loop time of 0.395997 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 = -330.014481832 -330.022256886 -330.022256886 Force two-norm initial, final = 1.43757 3.19926e-11 Force max component initial, final = 1.38172 2.05312e-11 Final line search alpha, max atom move = 1 2.05312e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31717 | 0.31717 | 0.31717 | 0.0 | 80.09 Neigh | 0.031658 | 0.031658 | 0.031658 | 0.0 | 7.99 Comm | 0.012963 | 0.012963 | 0.012963 | 0.0 | 3.27 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.03367 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1229449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229449 -330.05747 -330.05747 -165.20608 -49.993891 19.30075 -464.92511 -330.05747 0 1229500 -330.05894 -330.05894 -36.642739 -50.715246 -18.430752 -40.78222 -330.05894 0 1229600 -330.05898 -330.05898 -1.4261368 -6.2597081 1.281508 0.69978973 -330.05898 0 1229700 -330.05898 -330.05898 -0.38303652 -0.29178576 -1.0261191 0.16879534 -330.05898 0 1229800 -330.05898 -330.05898 -0.062401862 -0.029127404 -0.085333052 -0.072745131 -330.05898 0 1229870 -330.05898 -330.05898 -0.001097276 0.01208541 -0.012722968 -0.0026542701 -330.05898 0 Loop time of 0.292809 on 1 procs for 421 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 = -330.057472089 -330.058980851 -330.058980851 Force two-norm initial, final = 0.601237 2.46896e-05 Force max component initial, final = 0.576661 1.57774e-05 Final line search alpha, max atom move = 1 1.57774e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22573 | 0.22573 | 0.22573 | 0.0 | 77.09 Neigh | 0.03288 | 0.03288 | 0.03288 | 0.0 | 11.23 Comm | 0.0098932 | 0.0098932 | 0.0098932 | 0.0 | 3.38 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.11 Other | | 0.02393 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229870 -329.98415 -329.98415 335.6515 -71.928088 71.63585 1007.2467 -329.98415 0 1229900 -329.99015 -329.99015 -5.8860812 -8.0667162 -16.205584 6.6140564 -329.99015 0 1230000 -329.99044 -329.99044 0.0060178559 0.32370551 0.25272593 -0.55837787 -329.99044 0 1230100 -329.99044 -329.99044 0.29705924 0.77511165 0.48774079 -0.37167473 -329.99044 0 1230200 -329.99044 -329.99044 -0.0027071702 -0.010041792 0.0088913884 -0.0069711073 -329.99044 0 1230289 -329.99044 -329.99044 0.00074222917 0.0022550424 -0.00018674152 0.0001583866 -329.99044 0 Loop time of 0.285833 on 1 procs for 419 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.984151052 -329.99044136 -329.99044136 Force two-norm initial, final = 1.30128 3.15986e-06 Force max component initial, final = 1.24914 2.79788e-06 Final line search alpha, max atom move = 1 2.79788e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22822 | 0.22822 | 0.22822 | 0.0 | 79.85 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 8.16 Comm | 0.0095234 | 0.0095234 | 0.0095234 | 0.0 | 3.33 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.12 Other | | 0.02437 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1230289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230289 -329.92435 -329.92435 308.11496 -57.338228 72.864649 908.81845 -329.92435 0 1230300 -329.92877 -329.92877 -9.5171072 -13.989728 30.503961 -45.065555 -329.92877 0 1230400 -329.92935 -329.92935 12.227103 9.3987651 15.732912 11.549632 -329.92935 0 1230500 -329.92936 -329.92936 0.59944991 -0.70620399 2.829195 -0.3246413 -329.92936 0 1230600 -329.92936 -329.92936 -0.072387087 -0.093820078 -0.059059302 -0.06428188 -329.92936 0 1230700 -329.92936 -329.92936 0.050888654 0.029236903 0.07676666 0.046662399 -329.92936 0 1230800 -329.92936 -329.92936 -0.001293673 -0.0015778648 -0.0013738385 -0.00092931574 -329.92936 0 1230900 -329.92936 -329.92936 1.3453052e-06 1.0337672e-06 1.0209955e-07 2.9000489e-06 -329.92936 0 1231000 -329.92936 -329.92936 4.8447701e-07 4.880929e-07 1.6678809e-07 7.9855003e-07 -329.92936 0 1231058 -329.92936 -329.92936 2.4898801e-09 -2.7510335e-09 -5.6878721e-09 1.5908546e-08 -329.92936 0 Loop time of 0.507074 on 1 procs for 769 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 = -329.924351249 -329.929358581 -329.929358581 Force two-norm initial, final = 1.17325 2.68378e-11 Force max component initial, final = 1.12737 1.97317e-11 Final line search alpha, max atom move = 1 1.97317e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42208 | 0.42208 | 0.42208 | 0.0 | 83.24 Neigh | 0.023242 | 0.023242 | 0.023242 | 0.0 | 4.58 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.04513 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1231058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231058 -329.87392 -329.87392 264.80422 -51.070486 66.605421 778.87774 -329.87392 0 1231100 -329.87742 -329.87742 -3.5835957 -1.3721822 -3.2607189 -6.117886 -329.87742 0 1231200 -329.87753 -329.87753 1.7410267 1.9464958 4.0663366 -0.78975238 -329.87753 0 1231300 -329.87753 -329.87753 0.020645812 0.28527958 -0.077218149 -0.14612399 -329.87753 0 1231400 -329.87753 -329.87753 0.014090417 -0.059817393 0.067223314 0.034865328 -329.87753 0 1231500 -329.87753 -329.87753 -0.0055358142 -0.0063184565 -0.0049729423 -0.0053160437 -329.87753 0 1231600 -329.87753 -329.87753 -0.00018550241 -0.00017727801 -0.00021199636 -0.00016723286 -329.87753 0 1231682 -329.87753 -329.87753 -4.1122116e-06 1.7846598e-06 -5.4605292e-07 -1.3575242e-05 -329.87753 0 Loop time of 0.440297 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 = -329.873917163 -329.877532898 -329.877532898 Force two-norm initial, final = 1.00528 2.4044e-08 Force max component initial, final = 0.966422 1.68423e-08 Final line search alpha, max atom move = 1 1.68423e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35671 | 0.35671 | 0.35671 | 0.0 | 81.02 Neigh | 0.030145 | 0.030145 | 0.030145 | 0.0 | 6.85 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.11 Other | | 0.03855 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1231682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231682 -329.83322 -329.83322 212.04209 -47.208687 54.447925 628.88705 -329.83322 0 1231700 -329.8353 -329.8353 31.922598 17.539056 -3.0648762 81.293613 -329.8353 0 1231800 -329.83554 -329.83554 -0.33373167 -0.97219073 -1.2682453 1.2392411 -329.83554 0 1231900 -329.83555 -329.83555 -0.096892806 -0.045774 -0.20224602 -0.042658397 -329.83555 0 1232000 -329.83555 -329.83555 -0.17567936 -0.1871562 -0.046879821 -0.29300207 -329.83555 0 1232100 -329.83555 -329.83555 -0.10280118 -0.086744088 -0.072918306 -0.14874115 -329.83555 0 1232200 -329.83555 -329.83555 -0.013377408 -0.020027278 -0.026700999 0.0065960534 -329.83555 0 1232216 -329.83555 -329.83555 -0.04722626 -0.027106331 -0.084136991 -0.030435457 -329.83555 0 Loop time of 0.371578 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 = -329.833216879 -329.835547767 -329.835547767 Force two-norm initial, final = 0.811717 0.000120727 Force max component initial, final = 0.780487 0.000104436 Final line search alpha, max atom move = 1 0.000104436 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30213 | 0.30213 | 0.30213 | 0.0 | 81.31 Neigh | 0.02469 | 0.02469 | 0.02469 | 0.0 | 6.64 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 3.17 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.10 Other | | 0.03249 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 75 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 : 1232216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232216 -329.80238 -329.80238 161.1603 -28.479189 40.455256 471.50483 -329.80238 0 1232300 -329.80368 -329.80368 -7.3946362 3.2731083 -10.131535 -15.325481 -329.80368 0 1232400 -329.80369 -329.80369 -0.94307036 0.087094326 -1.0577663 -1.8585391 -329.80369 0 1232500 -329.80369 -329.80369 -0.13776388 -0.15722083 -0.26711876 0.011047946 -329.80369 0 1232600 -329.80369 -329.80369 -0.023939537 -0.10360189 0.067974256 -0.036190974 -329.80369 0 1232700 -329.80369 -329.80369 -0.071246517 -0.090157145 -0.063526778 -0.060055627 -329.80369 0 1232791 -329.80369 -329.80369 0.0094698666 0.021090927 -0.019549443 0.026868116 -329.80369 0 Loop time of 0.391913 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802382728 -329.803687158 -329.803687158 Force two-norm initial, final = 0.607676 5.67718e-05 Force max component initial, final = 0.585271 3.33492e-05 Final line search alpha, max atom move = 1 3.33492e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31905 | 0.31905 | 0.31905 | 0.0 | 81.41 Neigh | 0.026064 | 0.026064 | 0.026064 | 0.0 | 6.65 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 3.18 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.11 Other | | 0.03383 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1232791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232791 -329.78198 -329.78198 112.6041 0.40832028 26.654948 310.74903 -329.78198 0 1232800 -329.78243 -329.78243 140.46614 63.613658 157.03815 200.74661 -329.78243 0 1232900 -329.78255 -329.78255 0.32966237 -0.4997241 2.2915087 -0.8027975 -329.78255 0 1233000 -329.78255 -329.78255 -0.31437708 -0.3346963 0.17198726 -0.78042221 -329.78255 0 1233100 -329.78255 -329.78255 -0.030569312 -0.034664738 0.0085348917 -0.065578089 -329.78255 0 1233200 -329.78255 -329.78255 -0.033149492 -0.03045991 -0.027792021 -0.041196545 -329.78255 0 1233300 -329.78255 -329.78255 2.5256629e-05 4.150732e-06 2.4107861e-06 6.920837e-05 -329.78255 0 1233400 -329.78255 -329.78255 -1.1469136e-07 -5.2308842e-07 1.5169927e-06 -1.3379783e-06 -329.78255 0 1233452 -329.78255 -329.78255 -2.6940509e-07 -1.9416454e-07 -3.2781362e-07 -2.8623713e-07 -329.78255 0 Loop time of 0.430479 on 1 procs for 661 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 = -329.781980685 -329.78255067 -329.78255067 Force two-norm initial, final = 0.399702 6.90024e-10 Force max component initial, final = 0.385781 4.0701e-10 Final line search alpha, max atom move = 1 4.0701e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36738 | 0.36738 | 0.36738 | 0.0 | 85.34 Neigh | 0.011099 | 0.011099 | 0.011099 | 0.0 | 2.58 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.98 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.12 Other | | 0.03854 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 35 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 : 1233452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233452 -329.77275 -329.77275 55.797487 11.775348 12.718234 142.89888 -329.77275 0 1233500 -329.77288 -329.77288 0.62658738 2.2410611 -0.5296629 0.16836391 -329.77288 0 1233600 -329.77288 -329.77288 0.81426177 0.78246035 0.94155423 0.71877074 -329.77288 0 1233700 -329.77288 -329.77288 -0.0097570834 -0.16919052 0.12613581 0.013783462 -329.77288 0 1233756 -329.77288 -329.77288 0.00073636743 -0.0027443305 -0.0049771736 0.0099306063 -329.77288 0 Loop time of 0.231145 on 1 procs for 304 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 = -329.772750806 -329.772879757 -329.772879757 Force two-norm initial, final = 0.18466 1.42378e-05 Force max component initial, final = 0.177421 1.23296e-05 Final line search alpha, max atom move = 1 1.23296e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19167 | 0.19167 | 0.19167 | 0.0 | 82.92 Neigh | 0.010054 | 0.010054 | 0.010054 | 0.0 | 4.35 Comm | 0.007277 | 0.007277 | 0.007277 | 0.0 | 3.15 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.12 Other | | 0.02182 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1233756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233756 -329.77502 -329.77502 -11.323927 -2.5226538 -1.5868327 -29.862294 -329.77502 0 1233800 -329.77504 -329.77504 -0.3354753 0.37073522 -1.1182336 -0.25892751 -329.77504 0 1233900 -329.77504 -329.77504 -0.20598123 0.050210508 0.13797405 -0.80612825 -329.77504 0 1234000 -329.77504 -329.77504 0.078107905 0.10928206 0.088644505 0.036397147 -329.77504 0 1234100 -329.77504 -329.77504 0.00013079273 7.509608e-05 0.00013931775 0.00017796434 -329.77504 0 1234200 -329.77504 -329.77504 6.5181328e-08 1.4496385e-07 -4.1688482e-08 9.2268616e-08 -329.77504 0 1234273 -329.77504 -329.77504 -4.5379849e-08 -5.9286604e-08 -3.4909787e-08 -4.1943155e-08 -329.77504 0 Loop time of 0.337977 on 1 procs for 517 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 = -329.775017907 -329.775039685 -329.775039685 Force two-norm initial, final = 0.0421462 1.01933e-10 Force max component initial, final = 0.0370783 7.36123e-11 Final line search alpha, max atom move = 1 7.36123e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2928 | 0.2928 | 0.2928 | 0.0 | 86.63 Neigh | 0.0036588 | 0.0036588 | 0.0036588 | 0.0 | 1.08 Comm | 0.010009 | 0.010009 | 0.010009 | 0.0 | 2.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.12 Other | | 0.03098 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 1234273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234273 -329.78857 -329.78857 -73.043002 -9.0152528 -15.351525 -194.76223 -329.78857 0 1234300 -329.78882 -329.78882 -12.991734 -21.499773 -1.5716795 -15.903751 -329.78882 0 1234400 -329.78883 -329.78883 1.8621028 0.91731118 4.2688745 0.40012266 -329.78883 0 1234500 -329.78883 -329.78883 0.25542237 -0.051145503 -0.080822408 0.89823503 -329.78883 0 1234600 -329.78883 -329.78883 0.031004624 -0.018018499 0.082353181 0.028679189 -329.78883 0 1234700 -329.78883 -329.78883 0.00030648137 -0.00061121882 0.0009328738 0.00059778914 -329.78883 0 1234800 -329.78883 -329.78883 0.00015272812 0.00046102088 -0.0002847047 0.0002818682 -329.78883 0 1234900 -329.78883 -329.78883 2.658932e-08 3.426381e-07 -1.5002764e-07 -1.1284251e-07 -329.78883 0 1235000 -329.78883 -329.78883 -9.8870245e-09 -1.9997928e-08 2.0136386e-08 -2.9799532e-08 -329.78883 0 1235075 -329.78883 -329.78883 7.1199262e-09 1.1564591e-08 -3.4048429e-09 1.3200031e-08 -329.78883 0 Loop time of 0.527873 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788574376 -329.788834624 -329.788834624 Force two-norm initial, final = 0.25188 3.2174e-11 Force max component initial, final = 0.241823 1.63897e-11 Final line search alpha, max atom move = 1 1.63897e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45213 | 0.45213 | 0.45213 | 0.0 | 85.65 Neigh | 0.010774 | 0.010774 | 0.010774 | 0.0 | 2.04 Comm | 0.015716 | 0.015716 | 0.015716 | 0.0 | 2.98 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.04842 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235075 -329.81279 -329.81279 -121.08367 10.430276 -28.24921 -345.43208 -329.81279 0 1235100 -329.81354 -329.81354 2.264284 -6.6549806 3.2687601 10.179072 -329.81354 0 1235200 -329.81357 -329.81357 0.89702542 3.2452416 1.2354422 -1.7896075 -329.81357 0 1235300 -329.81357 -329.81357 -0.88560035 -1.5859959 -0.1132132 -0.95759196 -329.81357 0 1235400 -329.81357 -329.81357 -0.64327914 -0.49843234 -0.38020756 -1.0511975 -329.81357 0 1235500 -329.81358 -329.81358 -0.079213261 -0.06750699 -0.099050726 -0.071082066 -329.81358 0 1235600 -329.81358 -329.81358 -0.0085077809 -0.018417018 -0.0090438312 0.0019375064 -329.81358 0 1235603 -329.81358 -329.81358 -0.0033196002 -0.00041429084 -0.010272451 0.00072794178 -329.81358 0 Loop time of 0.358492 on 1 procs for 528 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 = -329.812788412 -329.813575084 -329.813575084 Force two-norm initial, final = 0.44555 1.35888e-05 Force max component initial, final = 0.428871 1.27524e-05 Final line search alpha, max atom move = 1 1.27524e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30027 | 0.30027 | 0.30027 | 0.0 | 83.76 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 4.03 Comm | 0.011066 | 0.011066 | 0.011066 | 0.0 | 3.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.12 Other | | 0.03218 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1235603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235603 -329.84693 -329.84693 -165.49145 32.894149 -40.890804 -488.47769 -329.84693 0 1235700 -329.8485 -329.8485 -1.4418807 -10.169682 10.738197 -4.8941569 -329.8485 0 1235800 -329.84851 -329.84851 -0.22688228 0.85236174 -0.7062531 -0.82675548 -329.84851 0 1235900 -329.84851 -329.84851 -0.59081883 -0.54130828 -0.36556233 -0.86558588 -329.84851 0 1236000 -329.84851 -329.84851 -0.14240061 -0.40768964 0.022737856 -0.042250055 -329.84851 0 1236100 -329.84851 -329.84851 -0.0075745385 0.0092119031 -0.0026551412 -0.029280377 -329.84851 0 1236200 -329.84851 -329.84851 -0.0028785995 -0.001192704 -0.00053085376 -0.0069122407 -329.84851 0 1236300 -329.84851 -329.84851 -0.0013688839 -0.0010699874 -0.0006581594 -0.0023785048 -329.84851 0 1236386 -329.84851 -329.84851 8.4663808e-09 1.2554185e-08 -9.3384371e-09 2.2183394e-08 -329.84851 0 Loop time of 0.5476 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 = -329.846932599 -329.848511077 -329.848511077 Force two-norm initial, final = 0.630667 9.30687e-11 Force max component initial, final = 0.606403 2.75404e-11 Final line search alpha, max atom move = 1 2.75404e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46104 | 0.46104 | 0.46104 | 0.0 | 84.19 Neigh | 0.019706 | 0.019706 | 0.019706 | 0.0 | 3.60 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.03 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.12 Other | | 0.04949 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1236386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236386 -329.89073 -329.89073 -214.74097 37.909944 -52.931369 -629.20148 -329.89073 0 1236400 -329.8931 -329.8931 36.483978 22.997114 23.273823 63.180997 -329.8931 0 1236500 -329.89337 -329.89337 -4.2928814 -15.630227 -8.8533621 11.604945 -329.89337 0 1236600 -329.89338 -329.89338 0.73240267 0.82513213 1.6267143 -0.25463842 -329.89338 0 1236700 -329.89338 -329.89338 0.59741676 0.56002859 1.0841683 0.14805336 -329.89338 0 1236800 -329.89338 -329.89338 0.1729744 0.050598123 0.57051764 -0.10219255 -329.89338 0 1236900 -329.89338 -329.89338 0.014830919 0.039048326 -0.021024479 0.026468911 -329.89338 0 1237000 -329.89338 -329.89338 0.051170188 0.068772856 0.064256477 0.020481233 -329.89338 0 1237100 -329.89338 -329.89338 -0.00030813018 -0.00065531711 0.00015779688 -0.00042687031 -329.89338 0 1237159 -329.89338 -329.89338 1.7877784e-07 -1.8449289e-06 -2.5293925e-06 4.9106549e-06 -329.89338 0 Loop time of 0.531636 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 = -329.890728012 -329.893382458 -329.893382458 Force two-norm initial, final = 0.811533 2.18215e-08 Force max component initial, final = 0.780983 6.21881e-09 Final line search alpha, max atom move = 1 6.21881e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43598 | 0.43598 | 0.43598 | 0.0 | 82.01 Neigh | 0.032541 | 0.032541 | 0.032541 | 0.0 | 6.12 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 3.16 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.12 Other | | 0.04557 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1237159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237159 -329.94433 -329.94433 -263.35746 33.406795 -61.876466 -761.60272 -329.94433 0 1237200 -329.94814 -329.94814 -51.01103 -3.4594955 -72.532165 -77.04143 -329.94814 0 1237300 -329.94828 -329.94828 -2.8116016 8.4477183 -7.7948274 -9.0876959 -329.94828 0 1237400 -329.94829 -329.94829 -1.1656009 -1.5032596 -1.1975432 -0.79600003 -329.94829 0 1237500 -329.94829 -329.94829 -0.72143467 -0.92938734 -0.47918627 -0.75573039 -329.94829 0 1237600 -329.94829 -329.94829 0.015693235 0.012626833 -0.015799752 0.050252625 -329.94829 0 1237666 -329.94829 -329.94829 0.0043517528 0.0084243251 -0.0079604902 0.012591423 -329.94829 0 Loop time of 0.355646 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 = -329.944325841 -329.948288429 -329.948288429 Force two-norm initial, final = 0.980847 5.37091e-05 Force max component initial, final = 0.945139 1.56275e-05 Final line search alpha, max atom move = 1 1.56275e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28054 | 0.28054 | 0.28054 | 0.0 | 78.88 Neigh | 0.033989 | 0.033989 | 0.033989 | 0.0 | 9.56 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 3.26 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.11 Other | | 0.02905 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1237666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237666 -330.00745 -330.00745 -297.86866 39.292454 -64.119954 -868.77849 -330.00745 0 1237700 -330.01249 -330.01249 -0.15059467 -6.4018264 -3.2812462 9.2312886 -330.01249 0 1237800 -330.01273 -330.01273 0.38884239 1.4071467 -4.374397 4.1337775 -330.01273 0 1237900 -330.01274 -330.01274 0.1778547 -0.0033466384 0.25286035 0.28405037 -330.01274 0 1238000 -330.01274 -330.01274 0.069149743 0.10341262 0.00044554947 0.10359106 -330.01274 0 1238100 -330.01274 -330.01274 0.39007093 0.27189977 0.41941664 0.47889638 -330.01274 0 1238200 -330.01274 -330.01274 -0.038464976 -0.19853576 0.13793581 -0.054794973 -330.01274 0 1238300 -330.01274 -330.01274 -0.021487227 0.043327526 -0.153599 0.045809796 -330.01274 0 1238400 -330.01274 -330.01274 -0.0079000342 -0.038356281 0.02758051 -0.012924331 -330.01274 0 1238500 -330.01274 -330.01274 -0.0010663413 -0.0019858388 -0.0010396854 -0.0001734998 -330.01274 0 1238600 -330.01274 -330.01274 -1.8270642e-06 -1.7878708e-05 -1.9741417e-05 3.2138933e-05 -330.01274 0 1238700 -330.01274 -330.01274 -6.8686936e-09 2.6188376e-08 3.6582292e-08 -8.3376749e-08 -330.01274 0 1238715 -330.01274 -330.01274 1.9214226e-09 1.5807605e-09 2.5442251e-10 3.9290849e-09 -330.01274 0 Loop time of 0.70628 on 1 procs for 1049 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007447341 -330.012742548 -330.012742548 Force two-norm initial, final = 1.11826 3.12205e-11 Force max component initial, final = 1.07788 6.15268e-12 Final line search alpha, max atom move = 1 6.15268e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5996 | 0.5996 | 0.5996 | 0.0 | 84.90 Neigh | 0.02108 | 0.02108 | 0.02108 | 0.0 | 2.98 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 3.03 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.06317 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1238715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238715 -330.07826 -330.07826 -312.73573 55.301063 -60.397498 -933.11077 -330.07826 0 1238800 -330.08455 -330.08455 11.263887 44.985998 22.100564 -33.294901 -330.08455 0 1238900 -330.08462 -330.08462 -0.012507101 1.1260649 0.28800095 -1.4515872 -330.08462 0 1239000 -330.08462 -330.08462 -0.03376894 0.19162906 -0.21050231 -0.082433572 -330.08462 0 1239100 -330.08462 -330.08462 0.00038501428 0.002951712 0.0047330481 -0.0065297173 -330.08462 0 1239200 -330.08462 -330.08462 1.7866426e-05 8.4420414e-06 3.0555553e-05 1.4601685e-05 -330.08462 0 1239300 -330.08462 -330.08462 7.0460019e-08 7.8075531e-08 6.5359769e-08 6.7944756e-08 -330.08462 0 1239363 -330.08462 -330.08462 -9.6137838e-09 -1.1286636e-08 -6.1404002e-09 -1.1414315e-08 -330.08462 0 Loop time of 0.500855 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 = -330.078260882 -330.084623086 -330.084623086 Force two-norm initial, final = 1.20199 3.33763e-11 Force max component initial, final = 1.15739 1.41606e-11 Final line search alpha, max atom move = 1 1.41606e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41704 | 0.41704 | 0.41704 | 0.0 | 83.27 Neigh | 0.020867 | 0.020867 | 0.020867 | 0.0 | 4.17 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 3.07 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04682 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1239363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239363 -330.15293 -330.15293 -312.63309 62.947478 -55.358285 -945.48846 -330.15293 0 1239400 -330.15954 -330.15954 -28.462211 3.5227084 -24.542697 -64.366645 -330.15954 0 1239500 -330.15985 -330.15985 -2.9112869 -2.410361 -6.6770003 0.35350052 -330.15985 0 1239600 -330.15986 -330.15986 0.56973686 2.0264104 -1.0089824 0.69178261 -330.15986 0 1239700 -330.15986 -330.15986 0.34157873 -0.78549773 0.85804558 0.95218832 -330.15986 0 1239800 -330.15986 -330.15986 -9.8993057e-05 0.089446742 0.11087893 -0.20062265 -330.15986 0 1239900 -330.15986 -330.15986 0.017004036 0.013536201 0.012334 0.025141906 -330.15986 0 1240000 -330.15986 -330.15986 -1.4639037e-05 -1.1986401e-05 -1.8583559e-05 -1.3347151e-05 -330.15986 0 1240061 -330.15986 -330.15986 1.4562231e-07 -3.930429e-07 9.1186545e-07 -8.1955616e-08 -330.15986 0 Loop time of 0.555157 on 1 procs for 698 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 = -330.152928721 -330.159862161 -330.159862161 Force two-norm initial, final = 1.21982 1.34324e-09 Force max component initial, final = 1.17242 1.13044e-09 Final line search alpha, max atom move = 1 1.13044e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44334 | 0.44334 | 0.44334 | 0.0 | 79.86 Neigh | 0.043468 | 0.043468 | 0.043468 | 0.0 | 7.83 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 3.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.12 Other | | 0.04964 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 113 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 : 1240061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240061 -330.22588 -330.22588 -301.62873 49.82047 -51.403098 -903.30357 -330.22588 0 1240100 -330.2325 -330.2325 13.075751 37.662292 -1.9013569 3.4663181 -330.2325 0 1240200 -330.23271 -330.23271 0.43700141 0.49732553 0.90170767 -0.088028961 -330.23271 0 1240300 -330.23271 -330.23271 2.0921026 1.8473121 0.82743138 3.6015644 -330.23271 0 1240400 -330.23271 -330.23271 0.14826018 0.2950249 -0.0064872315 0.15624286 -330.23271 0 1240500 -330.23271 -330.23271 0.048987354 0.033006582 0.070562242 0.043393236 -330.23271 0 1240600 -330.23271 -330.23271 0.00022469256 0.00050764033 -0.0015365735 0.0017030108 -330.23271 0 1240620 -330.23271 -330.23271 0.0013413702 0.0024477777 0.00077373428 0.00080259865 -330.23271 0 Loop time of 0.439552 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 = -330.225880852 -330.232710963 -330.232710963 Force two-norm initial, final = 1.16671 4.43778e-06 Force max component initial, final = 1.11981 3.03287e-06 Final line search alpha, max atom move = 1 3.03287e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35562 | 0.35562 | 0.35562 | 0.0 | 80.90 Neigh | 0.029743 | 0.029743 | 0.029743 | 0.0 | 6.77 Comm | 0.014076 | 0.014076 | 0.014076 | 0.0 | 3.20 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.12 Other | | 0.0395 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1240620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240620 -330.29029 -330.29029 -276.25895 16.449972 -47.315772 -797.91105 -330.29029 0 1240700 -330.29602 -330.29602 -49.314882 -58.350289 -54.102968 -35.49139 -330.29602 0 1240800 -330.29613 -330.29613 1.9708006 1.4658643 2.4627155 1.9838221 -330.29613 0 1240900 -330.29614 -330.29614 -1.3482406 -1.9345591 -0.84073858 -1.2694241 -330.29614 0 1241000 -330.29614 -330.29614 -0.005562413 -0.0057673871 -0.0058849854 -0.0050348665 -330.29614 0 1241012 -330.29614 -330.29614 -0.0018442029 -0.0071261689 -0.011149103 0.012742663 -330.29614 0 Loop time of 0.313919 on 1 procs for 392 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 = -330.290287648 -330.296135706 -330.296135706 Force two-norm initial, final = 1.03131 2.33469e-05 Force max component initial, final = 0.9889 1.57963e-05 Final line search alpha, max atom move = 1 1.57963e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24578 | 0.24578 | 0.24578 | 0.0 | 78.29 Neigh | 0.029765 | 0.029765 | 0.029765 | 0.0 | 9.48 Comm | 0.010496 | 0.010496 | 0.010496 | 0.0 | 3.34 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.11 Other | | 0.02745 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241012 -330.33867 -330.33867 -221.97957 -24.139709 -38.278637 -603.52037 -330.33867 0 1241100 -330.34242 -330.34242 21.431787 24.528934 33.981034 5.7853945 -330.34242 0 1241200 -330.34248 -330.34248 0.031911777 -1.1988179 2.924771 -1.6302178 -330.34248 0 1241300 -330.34248 -330.34248 0.038738414 0.27058051 0.32795148 -0.48231675 -330.34248 0 1241400 -330.34248 -330.34248 0.049591 0.034710917 0.063238117 0.050823964 -330.34248 0 1241500 -330.34248 -330.34248 -0.02759594 -0.040217705 -0.022164684 -0.020405433 -330.34248 0 1241600 -330.34248 -330.34248 1.8772399e-05 0.00016156507 -0.00023852679 0.00013327892 -330.34248 0 1241700 -330.34248 -330.34248 1.1689061e-05 1.2783825e-05 1.6949223e-05 5.334135e-06 -330.34248 0 1241800 -330.34248 -330.34248 4.7183598e-10 1.8005358e-08 -1.2014964e-08 -4.5748859e-09 -330.34248 0 1241837 -330.34248 -330.34248 -1.5799138e-09 -4.8385393e-09 8.9494647e-10 -7.9614838e-10 -330.34248 0 Loop time of 0.648862 on 1 procs for 825 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 = -330.338671607 -330.342480799 -330.342480799 Force two-norm initial, final = 0.782156 8.28498e-12 Force max component initial, final = 0.747801 5.99296e-12 Final line search alpha, max atom move = 1 5.99296e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52528 | 0.52528 | 0.52528 | 0.0 | 80.95 Neigh | 0.04288 | 0.04288 | 0.04288 | 0.0 | 6.61 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 3.22 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.12 Other | | 0.05894 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1241837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241837 -330.36431 -330.36431 -117.54355 -47.04807 -16.640458 -288.94212 -330.36431 0 1241900 -330.36541 -330.36541 -1.3750916 -2.2504896 0.11413389 -1.9889191 -330.36541 0 1242000 -330.36543 -330.36543 2.1398898 8.0822188 -0.011584236 -1.6509653 -330.36543 0 1242100 -330.36543 -330.36543 0.20559469 -0.17075661 0.33940747 0.44813321 -330.36543 0 1242200 -330.36543 -330.36543 -0.48131905 -0.46405315 -0.50133633 -0.47856766 -330.36543 0 1242300 -330.36543 -330.36543 -0.7279996 -0.67646043 -1.029924 -0.47761432 -330.36543 0 1242400 -330.36543 -330.36543 -0.036253924 -0.016339932 -0.14358948 0.051167639 -330.36543 0 1242500 -330.36543 -330.36543 -0.032968879 -0.036453452 -0.045567679 -0.016885506 -330.36543 0 1242600 -330.36543 -330.36543 -0.013288318 -0.021663838 -0.0028933396 -0.015307777 -330.36543 0 1242700 -330.36543 -330.36543 -1.0089332e-06 -3.0643139e-06 7.9382666e-07 -7.563124e-07 -330.36543 0 1242800 -330.36543 -330.36543 2.0003624e-07 1.2641503e-07 2.8182069e-07 1.91873e-07 -330.36543 0 1242834 -330.36543 -330.36543 5.3686277e-09 1.9149123e-08 -9.5579064e-09 6.5146661e-09 -330.36543 0 Loop time of 0.715757 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36431364 -330.365433895 -330.365433895 Force two-norm initial, final = 0.381333 3.25948e-11 Force max component initial, final = 0.357943 2.37179e-11 Final line search alpha, max atom move = 1 2.37179e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 85.24 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 2.34 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 2.99 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.06643 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1242834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242834 -330.36254 -330.36254 60.431583 -31.271128 31.490877 181.075 -330.36254 0 1242900 -330.36299 -330.36299 -9.4099043 3.2545302 -11.667221 -19.817022 -330.36299 0 1243000 -330.36299 -330.36299 0.043520878 0.017416235 -5.1794033 5.2925497 -330.36299 0 1243100 -330.363 -330.363 -0.19750907 -0.24593816 -0.11775935 -0.22882971 -330.363 0 1243200 -330.363 -330.363 -0.04623216 -0.032147319 -0.022767458 -0.083781701 -330.363 0 1243300 -330.363 -330.363 0.00022873452 0.00070388189 0.0002036392 -0.00022131753 -330.363 0 1243349 -330.363 -330.363 -9.5852622e-05 -9.6670411e-05 -8.9147582e-05 -0.00010173987 -330.363 0 Loop time of 0.418617 on 1 procs for 515 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 = -330.362541209 -330.362995214 -330.362995214 Force two-norm initial, final = 0.245298 2.08425e-07 Force max component initial, final = 0.22429 1.26013e-07 Final line search alpha, max atom move = 1 1.26013e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35447 | 0.35447 | 0.35447 | 0.0 | 84.68 Neigh | 0.014291 | 0.014291 | 0.014291 | 0.0 | 3.41 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 2.88 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.13 Other | | 0.03718 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1243349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243349 -330.33395 -330.33395 210.48628 -35.831829 82.935345 584.35533 -330.33395 0 1243400 -330.33654 -330.33654 -0.40291979 -11.63507 7.5324664 2.8938444 -330.33654 0 1243500 -330.33661 -330.33661 -0.15697624 0.0031645425 -0.048510166 -0.4255831 -330.33661 0 1243600 -330.33661 -330.33661 -0.8130699 -1.8816279 -0.19448432 -0.36309749 -330.33661 0 1243700 -330.33661 -330.33661 -0.26689659 -0.26924864 -0.22940167 -0.30203946 -330.33661 0 1243800 -330.33661 -330.33661 -0.011439355 -0.080246392 -0.039100738 0.085029065 -330.33661 0 1243900 -330.33661 -330.33661 -0.0017181879 -0.0075327479 0.0040319485 -0.0016537643 -330.33661 0 1244000 -330.33661 -330.33661 -0.00066520003 0.00025098969 -0.0061701033 0.0039235135 -330.33661 0 1244100 -330.33661 -330.33661 2.2460973e-07 7.1186676e-06 -2.939318e-06 -3.5055204e-06 -330.33661 0 1244200 -330.33661 -330.33661 -1.0174796e-09 -6.1075477e-09 5.5893301e-09 -2.5342212e-09 -330.33661 0 1244204 -330.33661 -330.33661 5.2603358e-08 6.0077457e-08 6.8153148e-08 2.957947e-08 -330.33661 0 Loop time of 0.658486 on 1 procs for 855 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 = -330.333951329 -330.336610633 -330.336610633 Force two-norm initial, final = 0.762124 1.21083e-10 Force max component initial, final = 0.723849 8.44308e-11 Final line search alpha, max atom move = 1 8.44308e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55502 | 0.55502 | 0.55502 | 0.0 | 84.29 Neigh | 0.028064 | 0.028064 | 0.028064 | 0.0 | 4.26 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 2.87 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05556 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1244204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244204 -330.28729 -330.28729 276.41854 -68.947358 112.35672 785.84626 -330.28729 0 1244300 -330.29177 -330.29177 -8.2030478 -22.449491 11.828685 -13.988337 -330.29177 0 1244400 -330.2918 -330.2918 0.52259305 0.082619227 0.78555317 0.69960674 -330.2918 0 1244500 -330.2918 -330.2918 0.14970322 0.18435189 0.04225567 0.22250209 -330.2918 0 1244600 -330.2918 -330.2918 0.0012261661 0.00076393575 0.000768572 0.0021459906 -330.2918 0 1244619 -330.2918 -330.2918 0.0061007719 -0.012666031 0.0021354409 0.028832906 -330.2918 0 Loop time of 0.334698 on 1 procs for 415 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 = -330.287292915 -330.291797126 -330.291797126 Force two-norm initial, final = 1.02686 4.07103e-05 Force max component initial, final = 0.973584 3.5714e-05 Final line search alpha, max atom move = 1 3.5714e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26826 | 0.26826 | 0.26826 | 0.0 | 80.15 Neigh | 0.025106 | 0.025106 | 0.025106 | 0.0 | 7.50 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 3.27 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.02992 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1244619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244619 -330.23034 -330.23034 299.95622 -97.865692 125.8334 871.90096 -330.23034 0 1244700 -330.23563 -330.23563 -3.7502999 1.6673291 -5.6280454 -7.2901834 -330.23563 0 1244800 -330.23567 -330.23567 -0.8773583 -0.79474093 -1.2430932 -0.59424078 -330.23567 0 1244900 -330.23567 -330.23567 -0.65000497 -1.0267356 -0.6787954 -0.24448396 -330.23567 0 1245000 -330.23567 -330.23567 0.010332175 -0.028191723 0.0062596193 0.052928628 -330.23567 0 1245100 -330.23567 -330.23567 0.00064363593 0.0031167816 0.00046104129 -0.0016469151 -330.23567 0 1245200 -330.23567 -330.23567 8.6976814e-05 0.00069414204 -0.00015796928 -0.00027524232 -330.23567 0 1245300 -330.23567 -330.23567 1.9194169e-05 8.4113564e-05 1.1823567e-06 -2.7713412e-05 -330.23567 0 1245400 -330.23567 -330.23567 9.4032656e-09 4.9254773e-09 9.025992e-09 1.4258328e-08 -330.23567 0 1245466 -330.23567 -330.23567 -1.0402893e-08 4.1809283e-09 -1.671606e-08 -1.8673549e-08 -330.23567 0 Loop time of 0.666025 on 1 procs for 847 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 = -330.230344524 -330.235672541 -330.235672541 Force two-norm initial, final = 1.14181 3.15563e-11 Force max component initial, final = 1.0804 2.31343e-11 Final line search alpha, max atom move = 1 2.31343e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55199 | 0.55199 | 0.55199 | 0.0 | 82.88 Neigh | 0.029765 | 0.029765 | 0.029765 | 0.0 | 4.47 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.12 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.11 Other | | 0.06255 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1245466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245466 -330.16947 -330.16947 299.96526 -110.93675 128.00689 882.82565 -330.16947 0 1245500 -330.1746 -330.1746 -19.230383 22.19392 -42.855552 -37.029517 -330.1746 0 1245600 -330.17475 -330.17475 -4.6342818 -3.584029 -7.6583459 -2.6604705 -330.17475 0 1245700 -330.17476 -330.17476 2.9513427 3.296192 3.9283144 1.6295217 -330.17476 0 1245800 -330.17476 -330.17476 -0.075752672 -0.082790619 -0.074723375 -0.06974402 -330.17476 0 1245900 -330.17476 -330.17476 -0.00014393151 -0.00017185799 -0.00012738134 -0.00013255521 -330.17476 0 1245997 -330.17476 -330.17476 -1.3249706e-08 1.2019783e-06 -3.8383978e-07 -8.5788765e-07 -330.17476 0 Loop time of 0.413767 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 = -330.169470668 -330.174761157 -330.174761157 Force two-norm initial, final = 1.15727 3.00974e-09 Force max component initial, final = 1.09416 1.49041e-09 Final line search alpha, max atom move = 1 1.49041e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33019 | 0.33019 | 0.33019 | 0.0 | 79.80 Neigh | 0.032646 | 0.032646 | 0.032646 | 0.0 | 7.89 Comm | 0.013452 | 0.013452 | 0.013452 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.13 Other | | 0.03684 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1245997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245997 -330.10977 -330.10977 286.9169 -103.53262 123.17809 841.10522 -330.10977 0 1246000 -330.11045 -330.11045 408.24681 352.23108 259.21062 613.29873 -330.11045 0 1246100 -330.11443 -330.11443 -10.584103 -19.437104 -2.6772382 -9.6379653 -330.11443 0 1246200 -330.11445 -330.11445 0.98364978 0.92228318 1.6498261 0.37884004 -330.11445 0 1246300 -330.11445 -330.11445 0.5591709 -0.38368853 0.75058949 1.3106117 -330.11445 0 1246400 -330.11445 -330.11445 0.083192154 0.098446812 0.078919866 0.072209784 -330.11445 0 1246500 -330.11445 -330.11445 0.0043386425 0.0042173908 0.00075787916 0.0080406577 -330.11445 0 1246600 -330.11445 -330.11445 -0.0021137463 -0.0019339213 -0.0029785207 -0.0014287969 -330.11445 0 1246700 -330.11445 -330.11445 -6.9222239e-06 -4.207407e-05 -4.5322835e-05 6.6630233e-05 -330.11445 0 1246800 -330.11445 -330.11445 5.2878322e-07 6.3087116e-07 3.9168872e-07 5.6378978e-07 -330.11445 0 1246900 -330.11445 -330.11445 2.4357438e-08 3.1767205e-08 7.3096141e-08 -3.1791031e-08 -330.11445 0 1246942 -330.11445 -330.11445 3.4854766e-09 9.6411822e-09 4.4678855e-09 -3.6526379e-09 -330.11445 0 Loop time of 0.704739 on 1 procs for 945 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 = -330.109772134 -330.114449668 -330.114449668 Force two-norm initial, final = 1.10173 1.45923e-11 Force max component initial, final = 1.04267 1.19567e-11 Final line search alpha, max atom move = 1 1.19567e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58618 | 0.58618 | 0.58618 | 0.0 | 83.18 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 4.31 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 3.09 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.06542 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1246942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246942 -330.05521 -330.05521 264.57752 -79.954663 113.4258 760.26144 -330.05521 0 1247000 -330.0589 -330.0589 8.8344915 11.835821 15.450862 -0.78320775 -330.0589 0 1247100 -330.05895 -330.05895 0.24478548 1.5465225 -0.72295938 -0.089206695 -330.05895 0 1247200 -330.05895 -330.05895 0.20757184 0.32606131 0.50388744 -0.20723323 -330.05895 0 1247300 -330.05895 -330.05895 -0.01760167 0.043531015 -0.039178932 -0.057157092 -330.05895 0 1247400 -330.05895 -330.05895 0.26697613 0.36230719 0.18945562 0.24916557 -330.05895 0 1247500 -330.05895 -330.05895 -4.2240937e-06 -0.00011322411 0.00016374682 -6.3194986e-05 -330.05895 0 1247600 -330.05895 -330.05895 1.9713848e-06 3.9261875e-06 6.3519644e-06 -4.3639973e-06 -330.05895 0 1247654 -330.05895 -330.05895 3.3123598e-08 2.9145105e-08 2.7634585e-08 4.2591103e-08 -330.05895 0 Loop time of 0.534835 on 1 procs for 712 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 = -330.055206157 -330.058951999 -330.058951999 Force two-norm initial, final = 0.993692 7.81731e-09 Force max component initial, final = 0.942649 2.02958e-09 Final line search alpha, max atom move = 1 2.02958e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4445 | 0.4445 | 0.4445 | 0.0 | 83.11 Neigh | 0.022536 | 0.022536 | 0.022536 | 0.0 | 4.21 Comm | 0.016807 | 0.016807 | 0.016807 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.12 Other | | 0.05022 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1247654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247654 -330.00852 -330.00852 230.32045 -55.571743 97.758353 648.77473 -330.00852 0 1247700 -330.01115 -330.01115 15.417267 2.1085349 19.072786 25.070479 -330.01115 0 1247800 -330.0112 -330.0112 0.57322855 0.19559409 0.43494537 1.0891462 -330.0112 0 1247900 -330.0112 -330.0112 -0.2959676 -0.3681474 -0.3530719 -0.16668351 -330.0112 0 1248000 -330.0112 -330.0112 -0.038357794 -0.019869422 0.017366726 -0.11257069 -330.0112 0 1248100 -330.0112 -330.0112 -0.00027207754 0.0042184298 -0.004043189 -0.00099147341 -330.0112 0 1248200 -330.0112 -330.0112 -0.00011265305 -0.00046608063 1.0995985e-05 0.00011712551 -330.0112 0 1248300 -330.0112 -330.0112 -4.4983062e-06 3.1315631e-06 1.6052352e-06 -1.8231717e-05 -330.0112 0 1248400 -330.0112 -330.0112 6.8161853e-09 -1.3689076e-08 2.1902218e-08 1.2235414e-08 -330.0112 0 1248453 -330.0112 -330.0112 -2.2980707e-09 -3.9940393e-09 -1.339437e-09 -1.5607358e-09 -330.0112 0 Loop time of 0.585926 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 = -330.008515769 -330.011203941 -330.011203941 Force two-norm initial, final = 0.846121 7.78084e-12 Force max component initial, final = 0.804579 4.95467e-12 Final line search alpha, max atom move = 1 4.95467e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49463 | 0.49463 | 0.49463 | 0.0 | 84.42 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 2.93 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 3.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.13 Other | | 0.05526 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1248453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248453 -329.97117 -329.97117 185.14842 -36.748466 76.312432 515.88128 -329.97117 0 1248500 -329.97281 -329.97281 -2.6224498 -4.5825444 -5.2502558 1.9654509 -329.97281 0 1248600 -329.97285 -329.97285 -0.70607016 -2.3067922 -1.7861903 1.9747721 -329.97285 0 1248700 -329.97285 -329.97285 -0.18166705 -0.43556938 -0.36174307 0.25231131 -329.97285 0 1248800 -329.97285 -329.97285 0.43530043 0.41647849 0.46748248 0.42194032 -329.97285 0 1248900 -329.97285 -329.97285 -0.0021923591 -0.002457431 -0.0021623689 -0.0019572774 -329.97285 0 1249000 -329.97285 -329.97285 -2.6838841e-05 7.2611757e-06 -5.3995276e-05 -3.3782424e-05 -329.97285 0 1249100 -329.97285 -329.97285 -9.6822609e-07 -3.3300452e-06 1.8646084e-06 -1.4392415e-06 -329.97285 0 1249200 -329.97285 -329.97285 -1.630026e-09 -1.45504e-09 -3.6104045e-09 1.7536639e-10 -329.97285 0 1249232 -329.97285 -329.97285 2.0349695e-08 1.8974086e-08 2.1723523e-08 2.0351477e-08 -329.97285 0 Loop time of 0.804473 on 1 procs for 779 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971172325 -329.972852964 -329.972852964 Force two-norm initial, final = 0.671318 5.16835e-11 Force max component initial, final = 0.639887 2.69491e-11 Final line search alpha, max atom move = 1 2.69491e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6856 | 0.6856 | 0.6856 | 0.0 | 85.22 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 3.69 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.31 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.0697 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1249232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249232 -329.94398 -329.94398 137.09141 -14.206513 52.878347 372.60238 -329.94398 0 1249300 -329.94484 -329.94484 -5.269522 -1.7988486 -5.3231724 -8.686545 -329.94484 0 1249400 -329.94485 -329.94485 -0.83233292 -0.21338023 0.04069196 -2.3243105 -329.94485 0 1249500 -329.94485 -329.94485 0.068882134 0.24483033 0.48809201 -0.52627593 -329.94485 0 1249600 -329.94485 -329.94485 1.7549467 1.8710267 1.3569122 2.0369012 -329.94485 0 1249700 -329.94485 -329.94485 0.0033086776 0.0068197585 0.0057932826 -0.0026870084 -329.94485 0 1249800 -329.94485 -329.94485 0.026561746 0.037561079 0.019910441 0.022213717 -329.94485 0 1249840 -329.94485 -329.94485 0.0030087229 0.018453801 0.0023286131 -0.011756245 -329.94485 0 Loop time of 0.998678 on 1 procs for 608 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943984904 -329.944852336 -329.944852336 Force two-norm initial, final = 0.483183 2.76374e-05 Force max component initial, final = 0.462237 2.28966e-05 Final line search alpha, max atom move = 1 2.28966e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83128 | 0.83128 | 0.83128 | 0.0 | 83.24 Neigh | 0.018846 | 0.018846 | 0.018846 | 0.0 | 1.89 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 1.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.07 Other | | 0.1319 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1249840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249840 -329.92777 -329.92777 86.057477 5.6298142 30.210232 222.33238 -329.92777 0 1249900 -329.92808 -329.92808 -1.3907305 -1.6081545 -3.1785663 0.61452939 -329.92808 0 1250000 -329.92808 -329.92808 -0.16952732 0.82895344 -0.68429019 -0.6532452 -329.92808 0 1250100 -329.92808 -329.92808 -0.028858039 -0.023384101 0.00059279236 -0.063782807 -329.92808 0 1250200 -329.92808 -329.92808 -0.15537845 -0.25513415 -0.24119638 0.030195184 -329.92808 0 1250300 -329.92808 -329.92808 -0.0016737816 -0.0028122866 -0.0020069614 -0.00020209669 -329.92808 0 1250379 -329.92808 -329.92808 4.3863298e-05 4.4866336e-05 5.076054e-05 3.5963017e-05 -329.92808 0 Loop time of 0.80791 on 1 procs for 539 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9277737 -329.928079586 -329.928079586 Force two-norm initial, final = 0.287571 1.06322e-07 Force max component initial, final = 0.27585 6.29843e-08 Final line search alpha, max atom move = 1 6.29843e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65571 | 0.65571 | 0.65571 | 0.0 | 81.16 Neigh | 0.041448 | 0.041448 | 0.041448 | 0.0 | 5.13 Comm | 0.050965 | 0.050965 | 0.050965 | 0.0 | 6.31 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.05916 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250379 -329.92317 -329.92317 25.386455 4.1062803 8.2688245 63.784259 -329.92317 0 1250400 -329.9232 -329.9232 -5.1305202 -6.7105327 -10.261542 1.5805137 -329.9232 0 1250500 -329.9232 -329.9232 0.022788984 -0.01933384 0.20810249 -0.1204017 -329.9232 0 1250600 -329.9232 -329.9232 -0.0054683548 -0.011839291 -0.010947851 0.0063820778 -329.9232 0 1250700 -329.9232 -329.9232 0.00210016 0.0023745921 0.0017425097 0.0021833783 -329.9232 0 1250800 -329.9232 -329.9232 -4.2278238e-07 -4.412349e-07 -4.0700589e-07 -4.2010635e-07 -329.9232 0 1250900 -329.9232 -329.9232 2.4863879e-08 2.1674921e-08 4.9750342e-08 3.1663757e-09 -329.9232 0 1250928 -329.9232 -329.9232 3.6486516e-09 -3.3803715e-09 7.9207401e-09 6.4055863e-09 -329.9232 0 Loop time of 0.457219 on 1 procs for 549 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 = -329.923168256 -329.923200421 -329.923200421 Force two-norm initial, final = 0.0829942 1.48442e-11 Force max component initial, final = 0.0791436 9.82834e-12 Final line search alpha, max atom move = 1 9.82834e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38037 | 0.38037 | 0.38037 | 0.0 | 83.19 Neigh | 0.010613 | 0.010613 | 0.010613 | 0.0 | 2.32 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 5.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.04062 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 24 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 : 1250928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250928 -329.93024 -329.93024 -38.757758 -6.640873 -13.452744 -96.179659 -329.93024 0 1251000 -329.93033 -329.93033 -0.58564192 -0.26100561 -0.60198244 -0.89393772 -329.93033 0 1251100 -329.93033 -329.93033 -0.04126139 -0.69685038 0.94456191 -0.3714957 -329.93033 0 1251200 -329.93033 -329.93033 0.0044920009 -0.026887688 0.024528402 0.015835289 -329.93033 0 1251300 -329.93033 -329.93033 -0.00014676015 -0.00055295639 0.00060243917 -0.00048976323 -329.93033 0 1251400 -329.93033 -329.93033 -4.4580706e-08 2.186402e-08 -1.2927434e-07 -2.6331797e-08 -329.93033 0 1251429 -329.93033 -329.93033 1.2682617e-07 7.2447971e-08 1.6679726e-07 1.4123329e-07 -329.93033 0 Loop time of 0.489471 on 1 procs for 501 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 = -329.930236594 -329.930326937 -329.930326937 Force two-norm initial, final = 0.127499 2.89802e-10 Force max component initial, final = 0.119343 2.06959e-10 Final line search alpha, max atom move = 1 2.06959e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42316 | 0.42316 | 0.42316 | 0.0 | 86.45 Neigh | 0.0060649 | 0.0060649 | 0.0060649 | 0.0 | 1.24 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 2.54 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04728 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 18 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 : 1251429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251429 -329.94852 -329.94852 -94.446874 -0.11500138 -35.361483 -247.86414 -329.94852 0 1251500 -329.94898 -329.94898 -11.605431 -1.3916169 -12.797073 -20.627602 -329.94898 0 1251600 -329.94898 -329.94898 0.021208735 0.92578776 -0.92967264 0.067511079 -329.94898 0 1251700 -329.94898 -329.94898 0.038948706 -0.36989339 0.088507149 0.39823235 -329.94898 0 1251800 -329.94898 -329.94898 0.10820566 0.10708339 0.12530759 0.092225994 -329.94898 0 1251900 -329.94898 -329.94898 0.0041613655 0.0030066127 0.0059990724 0.0034784112 -329.94898 0 1252000 -329.94898 -329.94898 0.010320974 0.012339395 0.0037332621 0.014890265 -329.94898 0 1252100 -329.94898 -329.94898 0.0020352604 0.0016188748 0.0024247434 0.0020621631 -329.94898 0 1252200 -329.94898 -329.94898 -6.3293279e-08 1.2696607e-07 1.5450252e-07 -4.7134842e-07 -329.94898 0 1252300 -329.94898 -329.94898 -2.9042674e-08 -2.4925615e-08 -3.6831483e-08 -2.5370925e-08 -329.94898 0 1252353 -329.94898 -329.94898 -5.2105965e-09 -2.7654496e-09 -7.3017775e-09 -5.5645623e-09 -329.94898 0 Loop time of 0.969051 on 1 procs for 924 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.94851834 -329.94898112 -329.94898112 Force two-norm initial, final = 0.323332 1.35457e-11 Force max component initial, final = 0.307547 9.05917e-12 Final line search alpha, max atom move = 1 9.05917e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79875 | 0.79875 | 0.79875 | 0.0 | 82.43 Neigh | 0.019372 | 0.019372 | 0.019372 | 0.0 | 2.00 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 3.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.09 Other | | 0.117 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1252353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252353 -329.97727 -329.97727 -143.48822 18.556734 -57.855341 -391.16606 -329.97727 0 1252400 -329.97835 -329.97835 4.2076431 1.4022729 6.6647729 4.5558835 -329.97835 0 1252500 -329.97838 -329.97838 -1.010986 -0.29731791 -1.6521162 -1.0835239 -329.97838 0 1252600 -329.97838 -329.97838 -0.28081299 0.051946745 -0.58615022 -0.30823548 -329.97838 0 1252700 -329.97838 -329.97838 -0.2889261 -0.31543899 -0.23318895 -0.31815035 -329.97838 0 1252800 -329.97838 -329.97838 -0.018924132 -0.034973102 0.0034279623 -0.025227258 -329.97838 0 1252900 -329.97838 -329.97838 -0.00029016928 -0.00026063937 -0.00036904545 -0.00024082301 -329.97838 0 1253000 -329.97838 -329.97838 -1.7941117e-06 -1.6492928e-06 -2.1313329e-06 -1.6017096e-06 -329.97838 0 1253100 -329.97838 -329.97838 3.2354824e-08 3.2915161e-08 3.3711757e-08 3.0437554e-08 -329.97838 0 1253160 -329.97838 -329.97838 -1.5886392e-09 1.6513908e-09 2.1398113e-09 -8.5571197e-09 -329.97838 0 Loop time of 0.917231 on 1 procs for 807 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.977273118 -329.978380398 -329.978380398 Force two-norm initial, final = 0.509639 1.29409e-11 Force max component initial, final = 0.485313 1.06171e-11 Final line search alpha, max atom move = 1 1.06171e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75636 | 0.75636 | 0.75636 | 0.0 | 82.46 Neigh | 0.037661 | 0.037661 | 0.037661 | 0.0 | 4.11 Comm | 0.021062 | 0.021062 | 0.021062 | 0.0 | 2.30 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.10 Other | | 0.1011 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1253160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253160 -330.01586 -330.01586 -192.29753 31.591392 -79.855308 -528.62868 -330.01586 0 1253200 -330.01779 -330.01779 -13.616378 -12.311695 -56.572453 28.035013 -330.01779 0 1253300 -330.01786 -330.01786 0.20615046 0.25323659 -0.15001753 0.51523233 -330.01786 0 1253400 -330.01786 -330.01786 0.71455132 0.71595587 0.47659036 0.95110773 -330.01786 0 1253500 -330.01786 -330.01786 -0.31854781 -0.29230764 -0.21426704 -0.44906875 -330.01786 0 1253600 -330.01786 -330.01786 -0.0031853937 -0.011819408 -0.015336619 0.017599846 -330.01786 0 1253700 -330.01786 -330.01786 0.010646888 0.014290657 0.0050921128 0.012557895 -330.01786 0 1253780 -330.01786 -330.01786 -0.00029142479 -0.0018642445 0.00051426581 0.00047570435 -330.01786 0 Loop time of 0.622701 on 1 procs for 620 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 = -330.015858928 -330.017862172 -330.017862172 Force two-norm initial, final = 0.688337 3.95524e-06 Force max component initial, final = 0.655778 2.31207e-06 Final line search alpha, max atom move = 1 2.31207e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51495 | 0.51495 | 0.51495 | 0.0 | 82.70 Neigh | 0.021331 | 0.021331 | 0.021331 | 0.0 | 3.43 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.11 Other | | 0.0677 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1253780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253780 -330.06361 -330.06361 -235.56052 43.92779 -97.586695 -653.02265 -330.06361 0 1253800 -330.06643 -330.06643 -6.2542915 -5.1922662 -14.417715 0.84710682 -330.06643 0 1253900 -330.06666 -330.06666 0.43395161 2.0176152 -8.0268851 7.3111247 -330.06666 0 1254000 -330.06668 -330.06668 -0.77485185 -0.85194304 -0.9323615 -0.54025101 -330.06668 0 1254100 -330.06668 -330.06668 1.7007817 0.72547014 1.4681942 2.9086809 -330.06668 0 1254200 -330.06668 -330.06668 0.015488514 0.067451777 -0.0053797686 -0.015606467 -330.06668 0 1254300 -330.06668 -330.06668 0.04793061 0.047194189 0.030971462 0.06562618 -330.06668 0 1254400 -330.06668 -330.06668 0.0051094581 -0.001012698 0.014542623 0.0017984488 -330.06668 0 1254500 -330.06668 -330.06668 -0.0031850435 -0.001979948 -0.004275746 -0.0032994364 -330.06668 0 1254510 -330.06668 -330.06668 -0.00014705307 0.001368978 -0.0018486547 3.8517482e-05 -330.06668 0 Loop time of 0.947397 on 1 procs for 730 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.063610946 -330.066677664 -330.066677664 Force two-norm initial, final = 0.849568 3.21605e-06 Force max component initial, final = 0.809956 2.29249e-06 Final line search alpha, max atom move = 1 2.29249e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72536 | 0.72536 | 0.72536 | 0.0 | 76.56 Neigh | 0.077117 | 0.077117 | 0.077117 | 0.0 | 8.14 Comm | 0.017897 | 0.017897 | 0.017897 | 0.0 | 1.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.1262 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1254510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254510 -330.11904 -330.11904 -264.51497 64.611144 -108.50896 -749.64709 -330.11904 0 1254600 -330.12311 -330.12311 8.6115661 -2.3240141 19.387035 8.7716778 -330.12311 0 1254700 -330.12315 -330.12315 5.810628 2.9465818 10.843259 3.6420431 -330.12315 0 1254800 -330.12315 -330.12315 0.11730978 0.21155752 -0.04078089 0.18115271 -330.12315 0 1254900 -330.12315 -330.12315 -0.0024574789 -0.0038463317 -0.00093464158 -0.0025914635 -330.12315 0 1255000 -330.12315 -330.12315 4.0621991e-05 -7.0334799e-05 0.00019437772 -2.176952e-06 -330.12315 0 1255100 -330.12315 -330.12315 -4.7296398e-07 -5.9032699e-07 -3.5613147e-07 -4.7243349e-07 -330.12315 0 1255200 -330.12315 -330.12315 7.2793009e-08 3.429158e-08 1.180803e-07 6.6007147e-08 -330.12315 0 1255300 -330.12315 -330.12315 -9.713615e-09 -6.0876697e-09 -1.6146793e-08 -6.9063826e-09 -330.12315 0 1255339 -330.12315 -330.12315 4.9124654e-09 6.5648709e-09 4.7352818e-09 3.4372437e-09 -330.12315 0 Loop time of 0.753379 on 1 procs for 829 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 = -330.119041721 -330.123148754 -330.123148754 Force two-norm initial, final = 0.975428 1.10431e-11 Force max component initial, final = 0.929609 8.13757e-12 Final line search alpha, max atom move = 1 8.13757e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64045 | 0.64045 | 0.64045 | 0.0 | 85.01 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 3.35 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.52 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06778 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255339 -330.17924 -330.17924 -278.0119 84.010479 -113.91787 -804.12829 -330.17924 0 1255400 -330.18398 -330.18398 -25.004143 -26.054856 -7.1847189 -41.772854 -330.18398 0 1255500 -330.18413 -330.18413 6.0826352 2.7512329 6.5116442 8.9850285 -330.18413 0 1255600 -330.18413 -330.18413 -0.27185694 -0.20852848 -0.29344046 -0.31360187 -330.18413 0 1255700 -330.18413 -330.18413 -0.002692405 0.19568433 0.10692761 -0.31068915 -330.18413 0 1255800 -330.18413 -330.18413 0.034177885 0.031950555 0.02603836 0.04454474 -330.18413 0 1255900 -330.18413 -330.18413 0.00018247229 0.00012922829 0.00017835648 0.00023983211 -330.18413 0 1256000 -330.18413 -330.18413 -9.3828472e-08 1.8842893e-07 -3.1560122e-07 -1.5431313e-07 -330.18413 0 1256100 -330.18413 -330.18413 2.0457524e-08 5.9753891e-08 2.0365187e-08 -1.8746507e-08 -330.18413 0 1256109 -330.18413 -330.18413 1.2143282e-08 1.2632917e-08 1.4175403e-08 9.6215255e-09 -330.18413 0 Loop time of 0.576684 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 = -330.179244262 -330.184130757 -330.184130757 Force two-norm initial, final = 1.04778 3.14999e-11 Force max component initial, final = 0.996941 1.7571e-11 Final line search alpha, max atom move = 1 1.7571e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47007 | 0.47007 | 0.47007 | 0.0 | 81.51 Neigh | 0.033628 | 0.033628 | 0.033628 | 0.0 | 5.83 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.23 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.12 Other | | 0.05349 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1256109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256109 -330.23975 -330.23975 -275.46316 91.652042 -114.51965 -803.52186 -330.23975 0 1256200 -330.24486 -330.24486 -4.9033786 -2.7210048 -8.3690916 -3.6200392 -330.24486 0 1256300 -330.24489 -330.24489 1.1706807 1.1250776 0.40143858 1.9855258 -330.24489 0 1256400 -330.2449 -330.2449 0.54525217 0.57803343 -0.15656743 1.2142905 -330.2449 0 1256500 -330.2449 -330.2449 0.021273639 0.033641934 0.020184654 0.0099943304 -330.2449 0 1256600 -330.2449 -330.2449 0.0013129557 0.0012428913 0.0029423792 -0.00024640349 -330.2449 0 1256604 -330.2449 -330.2449 0.0019959323 0.00053033203 0.005043863 0.00041360206 -330.2449 0 Loop time of 0.419044 on 1 procs for 495 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 = -330.239747289 -330.244895742 -330.244895742 Force two-norm initial, final = 1.04913 1.34228e-05 Force max component initial, final = 0.995956 6.25074e-06 Final line search alpha, max atom move = 1 6.25074e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32808 | 0.32808 | 0.32808 | 0.0 | 78.29 Neigh | 0.030319 | 0.030319 | 0.030319 | 0.0 | 7.24 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 3.06 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.11 Other | | 0.04726 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 87 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 : 1256604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256604 -330.29447 -330.29447 -252.55124 86.733021 -108.16434 -736.2224 -330.29447 0 1256700 -330.2991 -330.2991 -5.9872456 -4.5342549 -5.1876005 -8.2398815 -330.2991 0 1256800 -330.29913 -330.29913 0.003432292 -0.015950855 0.031684159 -0.0054364271 -330.29913 0 1256900 -330.29913 -330.29913 -0.1293516 -0.28865901 -0.21180721 0.1124114 -330.29913 0 1257000 -330.29913 -330.29913 0.00045991848 -0.0087710931 -0.014128704 0.024279552 -330.29913 0 1257100 -330.29913 -330.29913 0.054489482 0.031982382 0.039307875 0.092178188 -330.29913 0 1257200 -330.29913 -330.29913 3.1128671e-05 -1.1800479e-05 6.0963759e-05 4.4222734e-05 -330.29913 0 1257300 -330.29913 -330.29913 9.98299e-08 4.1386109e-07 6.2233586e-07 -7.3670725e-07 -330.29913 0 1257398 -330.29913 -330.29913 -3.9505513e-09 2.0540652e-09 -1.0379361e-08 -3.5263585e-09 -330.29913 0 Loop time of 0.781743 on 1 procs for 794 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294470327 -330.299129154 -330.299129154 Force two-norm initial, final = 0.963555 1.59081e-11 Force max component initial, final = 0.91233 1.28604e-11 Final line search alpha, max atom move = 1 1.28604e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61108 | 0.61108 | 0.61108 | 0.0 | 78.17 Neigh | 0.082543 | 0.082543 | 0.082543 | 0.0 | 10.56 Comm | 0.034393 | 0.034393 | 0.034393 | 0.0 | 4.40 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.05291 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257398 -330.336 -330.336 -200.9105 73.839843 -91.324897 -585.24645 -330.336 0 1257400 -330.33624 -330.33624 -50.618818 -81.706389 -88.404485 18.254419 -330.33624 0 1257500 -330.33926 -330.33926 -1.8853162 3.6673822 -6.9502029 -2.3731278 -330.33926 0 1257600 -330.33927 -330.33927 0.18745499 0.045378236 0.092897883 0.42408886 -330.33927 0 1257700 -330.33927 -330.33927 -0.0060893837 0.030002877 -0.051309272 0.0030382438 -330.33927 0 1257800 -330.33927 -330.33927 -0.0021307974 -0.0026400626 -0.0025859805 -0.0011663491 -330.33927 0 1257870 -330.33927 -330.33927 -1.3121954e-06 -6.9306703e-06 -1.1349563e-05 1.4343648e-05 -330.33927 0 Loop time of 0.37131 on 1 procs for 472 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336000001 -330.339274948 -330.339274948 Force two-norm initial, final = 0.768922 6.63586e-08 Force max component initial, final = 0.725088 1.77744e-08 Final line search alpha, max atom move = 1 1.77744e-08 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29427 | 0.29427 | 0.29427 | 0.0 | 79.25 Neigh | 0.029593 | 0.029593 | 0.029593 | 0.0 | 7.97 Comm | 0.01249 | 0.01249 | 0.01249 | 0.0 | 3.36 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03441 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1257870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257870 -330.35672 -330.35672 -106.24969 62.604557 -60.968788 -320.38485 -330.35672 0 1257900 -330.35784 -330.35784 -5.8507284 -28.899536 7.2909197 4.056431 -330.35784 0 1258000 -330.35793 -330.35793 -6.4960156 -9.4301954 -4.7368398 -5.3210116 -330.35793 0 1258100 -330.35794 -330.35794 -1.1172259 -0.91006073 -1.4849758 -0.95664104 -330.35794 0 1258200 -330.35794 -330.35794 0.09717504 0.60587374 -0.036109036 -0.27823958 -330.35794 0 1258300 -330.35794 -330.35794 -0.00042456608 0.0028085794 0.00096490313 -0.0050471808 -330.35794 0 1258400 -330.35794 -330.35794 0.0020767365 0.0035176293 0.0030453051 -0.00033272501 -330.35794 0 1258458 -330.35794 -330.35794 -5.6078917e-05 -0.0002773843 0.0038446426 -0.003735495 -330.35794 0 Loop time of 0.488157 on 1 procs for 588 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356723 -330.357940335 -330.357940335 Force two-norm initial, final = 0.429316 6.96557e-06 Force max component initial, final = 0.396869 4.76226e-06 Final line search alpha, max atom move = 1 4.76226e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40472 | 0.40472 | 0.40472 | 0.0 | 82.91 Neigh | 0.028297 | 0.028297 | 0.028297 | 0.0 | 5.80 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 2.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.11 Other | | 0.04016 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258458 -330.3508 -330.3508 68.881826 83.994701 -15.154307 137.80508 -330.3508 0 1258500 -330.35119 -330.35119 5.0581767 7.2989242 7.8046669 0.070939044 -330.35119 0 1258600 -330.3512 -330.3512 2.9133234 0.95104815 0.99259875 6.7963232 -330.3512 0 1258700 -330.35121 -330.35121 0.19804132 0.34756327 0.30149014 -0.054929446 -330.35121 0 1258800 -330.35121 -330.35121 0.19881061 -0.09480097 0.10581625 0.58541654 -330.35121 0 1258900 -330.35121 -330.35121 -0.0094278947 -0.040072435 0.11719364 -0.10540489 -330.35121 0 1259000 -330.35121 -330.35121 0.0011291757 0.001837137 0.00052805012 0.0010223401 -330.35121 0 1259095 -330.35121 -330.35121 -2.0049884e-06 -1.9242029e-06 -1.9224217e-06 -2.1683404e-06 -330.35121 0 Loop time of 0.559289 on 1 procs for 637 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 = -330.350802644 -330.351208141 -330.351208141 Force two-norm initial, final = 0.214825 4.5413e-09 Force max component initial, final = 0.170685 2.68568e-09 Final line search alpha, max atom move = 1 2.68568e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48265 | 0.48265 | 0.48265 | 0.0 | 86.30 Neigh | 0.019912 | 0.019912 | 0.019912 | 0.0 | 3.56 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 2.56 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04179 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1259095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259095 -330.31619 -330.31619 261.43699 101.20204 27.555438 655.5535 -330.31619 0 1259100 -330.31845 -330.31845 -121.3249 -223.34955 -174.74826 34.123116 -330.31845 0 1259200 -330.31949 -330.31949 4.3865981 -37.010794 8.8449282 41.325661 -330.31949 0 1259300 -330.31951 -330.31951 -0.040580441 -0.38761328 -0.058472252 0.32434421 -330.31951 0 1259400 -330.31951 -330.31951 0.11494108 0.23422369 0.20842592 -0.09782637 -330.31951 0 1259500 -330.31951 -330.31951 0.1421044 -0.19798932 0.5977494 0.02655312 -330.31951 0 1259600 -330.31951 -330.31951 0.0034419875 -0.0057797791 -0.031726214 0.047831955 -330.31951 0 1259700 -330.31951 -330.31951 -0.07164991 -0.062325921 -0.089166882 -0.063456926 -330.31951 0 1259800 -330.31951 -330.31951 0.011744041 0.01116282 0.013073306 0.010995998 -330.31951 0 1259900 -330.31951 -330.31951 9.0752652e-05 0.00015397244 0.0071111502 -0.0069928647 -330.31951 0 1260000 -330.31951 -330.31951 1.9212633e-07 7.1492488e-06 4.9386916e-06 -1.1511561e-05 -330.31951 0 1260100 -330.31951 -330.31951 -8.5241151e-06 3.1013806e-06 -1.356647e-05 -1.5107256e-05 -330.31951 0 1260200 -330.31951 -330.31951 -6.8056975e-09 3.6105934e-08 -4.6183636e-08 -1.0339391e-08 -330.31951 0 1260266 -330.31951 -330.31951 -8.3318092e-09 -1.3857872e-08 -1.0143468e-08 -9.9408733e-10 -330.31951 0 Loop time of 1.32798 on 1 procs for 1171 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.316189916 -330.319507961 -330.319507961 Force two-norm initial, final = 0.854995 2.16706e-11 Force max component initial, final = 0.812013 1.71704e-11 Final line search alpha, max atom move = 1 1.71704e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 86.31 Neigh | 0.044905 | 0.044905 | 0.044905 | 0.0 | 3.38 Comm | 0.028817 | 0.028817 | 0.028817 | 0.0 | 2.17 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.09 Other | | 0.1066 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260266 -330.26123 -330.26123 340.27723 48.269854 47.44748 925.11436 -330.26123 0 1260300 -330.26712 -330.26712 -74.959609 -189.3109 -15.931519 -19.636406 -330.26712 0 1260400 -330.26731 -330.26731 5.6590613 -2.0830796 11.159134 7.9011292 -330.26731 0 1260500 -330.26732 -330.26732 0.46995115 0.93295857 0.56357043 -0.086675566 -330.26732 0 1260600 -330.26732 -330.26732 0.1008152 -0.043948052 0.12098185 0.22541181 -330.26732 0 1260700 -330.26732 -330.26732 0.0012992102 -0.0026711544 -0.0058833834 0.012452168 -330.26732 0 1260800 -330.26732 -330.26732 -0.00027980801 -0.0022249632 0.00098850895 0.0003970302 -330.26732 0 1260900 -330.26732 -330.26732 -8.4492083e-07 5.822989e-06 1.969526e-06 -1.0327277e-05 -330.26732 0 1260960 -330.26732 -330.26732 -6.6444514e-07 -7.7722868e-07 -2.7576487e-07 -9.4034188e-07 -330.26732 0 Loop time of 0.84804 on 1 procs for 694 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261230641 -330.267315682 -330.267315682 Force two-norm initial, final = 1.19516 1.75459e-09 Force max component initial, final = 1.14614 1.16476e-09 Final line search alpha, max atom move = 1 1.16476e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71094 | 0.71094 | 0.71094 | 0.0 | 83.83 Neigh | 0.051617 | 0.051617 | 0.051617 | 0.0 | 6.09 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 2.20 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.06592 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1260960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260960 -330.19422 -330.19422 363.55866 -15.076233 56.576908 1049.1753 -330.19422 0 1261000 -330.20148 -330.20148 -1.4566011 2.040175 2.5801179 -8.990096 -330.20148 0 1261100 -330.2017 -330.2017 2.3211391 7.9777537 -0.95486706 -0.059469206 -330.2017 0 1261200 -330.20171 -330.20171 -0.42932255 -1.2319419 1.989684 -2.0457097 -330.20171 0 1261300 -330.20171 -330.20171 -0.018791591 -0.011550962 -0.13896972 0.09414591 -330.20171 0 1261400 -330.20171 -330.20171 0.0017623127 0.013327673 -0.018334105 0.010293371 -330.20171 0 1261500 -330.20171 -330.20171 0.0063781153 0.0070661634 0.0047416582 0.0073265244 -330.20171 0 1261600 -330.20171 -330.20171 1.2026047e-05 -4.5747772e-05 0.00010003728 -1.8211362e-05 -330.20171 0 1261700 -330.20171 -330.20171 -4.8736294e-07 2.3431436e-06 2.104092e-06 -5.9093244e-06 -330.20171 0 1261739 -330.20171 -330.20171 2.8694926e-09 5.5311043e-09 1.4356153e-08 -1.127878e-08 -330.20171 0 Loop time of 0.697778 on 1 procs for 779 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.194215867 -330.201710346 -330.201710346 Force two-norm initial, final = 1.35393 4.07016e-11 Force max component initial, final = 1.30015 1.77945e-11 Final line search alpha, max atom move = 1 1.77945e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56196 | 0.56196 | 0.56196 | 0.0 | 80.54 Neigh | 0.04622 | 0.04622 | 0.04622 | 0.0 | 6.62 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 3.08 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.11 Other | | 0.06718 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 121 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 : 1261739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261739 -330.12188 -330.12188 362.87395 -60.210127 61.952178 1086.8798 -330.12188 0 1261800 -330.12949 -330.12949 -62.86617 -70.231629 -110.39188 -7.974998 -330.12949 0 1261900 -330.12965 -330.12965 1.1219426 -0.53700834 2.6141473 1.288689 -330.12965 0 1262000 -330.12965 -330.12965 1.6845262 1.1678513 2.6063843 1.279343 -330.12965 0 1262100 -330.12965 -330.12965 1.5922193 1.8568131 0.58721588 2.332629 -330.12965 0 1262159 -330.12965 -330.12965 -0.013059366 -0.013519191 -0.0059813567 -0.019677552 -330.12965 0 Loop time of 0.716651 on 1 procs for 420 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121882463 -330.129649993 -330.129649993 Force two-norm initial, final = 1.404 3.72929e-05 Force max component initial, final = 1.34721 2.43851e-05 Final line search alpha, max atom move = 1 2.43851e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54322 | 0.54322 | 0.54322 | 0.0 | 75.80 Neigh | 0.11506 | 0.11506 | 0.11506 | 0.0 | 16.05 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 1.65 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.04609 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1262159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262159 -330.04982 -330.04982 352.18759 -77.960181 66.994337 1067.5286 -330.04982 0 1262200 -330.05683 -330.05683 -8.588746 -1.9648173 -14.910548 -8.8908726 -330.05683 0 1262300 -330.05707 -330.05707 -1.3919449 -0.6664658 1.1699384 -4.6793074 -330.05707 0 1262400 -330.05707 -330.05707 0.60130128 1.650017 -0.62709281 0.78097968 -330.05707 0 1262500 -330.05707 -330.05707 0.21854072 -0.41570642 0.66593267 0.4053959 -330.05707 0 1262600 -330.05707 -330.05707 -0.031463587 0.017919178 -0.02221593 -0.090094009 -330.05707 0 1262700 -330.05707 -330.05707 0.015035559 -0.14480717 0.043385886 0.14652796 -330.05707 0 1262800 -330.05707 -330.05707 0.016410916 0.018664623 0.0054709624 0.025097162 -330.05707 0 1262900 -330.05707 -330.05707 -0.0025544876 -0.0043655845 -0.0037083067 0.0004104283 -330.05707 0 1263000 -330.05707 -330.05707 -9.6106812e-06 0.00030189204 -0.00054682987 0.00021610578 -330.05707 0 1263100 -330.05707 -330.05707 -1.193913e-06 -1.5254439e-06 1.3674591e-07 -2.193041e-06 -330.05707 0 1263200 -330.05707 -330.05707 -1.0835821e-07 1.6489586e-07 -2.9945143e-07 -1.9051907e-07 -330.05707 0 1263271 -330.05707 -330.05707 2.2763888e-09 7.6213954e-09 1.5139035e-10 -9.436194e-10 -330.05707 0 Loop time of 0.831368 on 1 procs for 1112 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 = -330.049815691 -330.057074786 -330.057074786 Force two-norm initial, final = 1.3798 1.25541e-11 Force max component initial, final = 1.32357 9.45406e-12 Final line search alpha, max atom move = 1 9.45406e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69007 | 0.69007 | 0.69007 | 0.0 | 83.00 Neigh | 0.038059 | 0.038059 | 0.038059 | 0.0 | 4.58 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 3.03 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.12 Other | | 0.07687 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 83 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 : 1263271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263271 -330.09524 -330.09524 -177.03295 -49.237532 11.828747 -493.69006 -330.09524 0 1263300 -330.09687 -330.09687 5.2048119 -12.190698 -21.786598 49.591731 -330.09687 0 1263400 -330.09698 -330.09698 8.2131042 -0.87326593 11.755697 13.756882 -330.09698 0 1263500 -330.09698 -330.09698 0.044932133 -0.24902756 -0.34181759 0.72564155 -330.09698 0 1263600 -330.09698 -330.09698 -0.51443578 -0.57080514 -0.56753284 -0.40496935 -330.09698 0 1263700 -330.09698 -330.09698 0.029081657 0.23594746 -0.11616241 -0.032540078 -330.09698 0 1263800 -330.09698 -330.09698 0.0052787642 0.0061177325 0.0085566541 0.001161906 -330.09698 0 1263900 -330.09698 -330.09698 0.0037615533 0.0058695341 0.001945438 0.0034696877 -330.09698 0 1264000 -330.09698 -330.09698 -2.3241705e-06 -5.8488863e-05 0.00010741046 -5.5894111e-05 -330.09698 0 1264100 -330.09698 -330.09698 -4.5773186e-09 -6.7800625e-11 1.29242e-09 -1.4956575e-08 -330.09698 0 1264140 -330.09698 -330.09698 -1.1388902e-08 -5.9107514e-09 -5.2202136e-08 2.3946181e-08 -330.09698 0 Loop time of 0.64899 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 = -330.09523649 -330.096984303 -330.096984303 Force two-norm initial, final = 0.63823 7.22703e-11 Force max component initial, final = 0.612258 6.47253e-11 Final line search alpha, max atom move = 1 6.47253e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54674 | 0.54674 | 0.54674 | 0.0 | 84.24 Neigh | 0.024372 | 0.024372 | 0.024372 | 0.0 | 3.76 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 3.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.05755 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1264140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264140 -330.02423 -330.02423 324.00344 -81.829638 84.59306 969.24689 -330.02423 0 1264200 -330.03006 -330.03006 -7.0594747 -0.64714587 -3.1030616 -17.428217 -330.03006 0 1264300 -330.03016 -330.03016 -0.29693191 -1.2622193 0.41790704 -0.046483502 -330.03016 0 1264400 -330.03016 -330.03016 0.44483268 0.25204977 -0.62853046 1.7109787 -330.03016 0 1264500 -330.03016 -330.03016 -0.27836023 -0.36712921 -0.22474814 -0.24320335 -330.03016 0 1264600 -330.03016 -330.03016 -0.14107715 -0.16830284 -0.14793267 -0.10699596 -330.03016 0 1264700 -330.03016 -330.03016 -0.0049958064 0.0023044369 -0.0050530626 -0.012238793 -330.03016 0 1264800 -330.03016 -330.03016 -0.0030443805 0.0017658645 0.00055385829 -0.011452864 -330.03016 0 1264900 -330.03016 -330.03016 -0.0051179907 -0.013045474 0.0036066232 -0.0059151209 -330.03016 0 1265000 -330.03016 -330.03016 -9.5130063e-05 -9.9664536e-05 -9.1172464e-05 -9.4553188e-05 -330.03016 0 1265048 -330.03016 -330.03016 -3.5473173e-07 -9.8443577e-06 1.1448689e-05 -2.6685265e-06 -330.03016 0 Loop time of 0.88397 on 1 procs for 908 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.024227947 -330.030163411 -330.030163411 Force two-norm initial, final = 1.25555 2.17494e-08 Force max component initial, final = 1.20185 1.41992e-08 Final line search alpha, max atom move = 1 1.41992e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68534 | 0.68534 | 0.68534 | 0.0 | 77.53 Neigh | 0.08446 | 0.08446 | 0.08446 | 0.0 | 9.55 Comm | 0.032877 | 0.032877 | 0.032877 | 0.0 | 3.72 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.08025 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1265048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265048 -329.96488 -329.96488 300.83228 -63.79775 85.098019 881.19658 -329.96488 0 1265100 -329.96957 -329.96957 7.5205333 3.7835423 11.505962 7.2720955 -329.96957 0 1265200 -329.96967 -329.96967 0.024822474 2.8095755 -5.0582242 2.3231161 -329.96967 0 1265300 -329.96968 -329.96968 0.19627474 0.21126257 0.15860991 0.21895173 -329.96968 0 1265400 -329.96968 -329.96968 0.00022490835 0.0047534941 0.001347391 -0.00542616 -329.96968 0 1265491 -329.96968 -329.96968 -8.3045297e-06 -9.4304096e-05 -0.00019081906 0.00026020957 -329.96968 0 Loop time of 0.659889 on 1 procs for 443 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964879087 -329.969675272 -329.969675272 Force two-norm initial, final = 1.14043 5.22998e-07 Force max component initial, final = 1.09294 3.22693e-07 Final line search alpha, max atom move = 1 3.22693e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52917 | 0.52917 | 0.52917 | 0.0 | 80.19 Neigh | 0.045863 | 0.045863 | 0.045863 | 0.0 | 6.95 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 2.00 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.08 Other | | 0.07102 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 87 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 : 1265491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265491 -329.91434 -329.91434 262.49451 -51.286767 78.11626 760.65403 -329.91434 0 1265500 -329.91689 -329.91689 -207.39051 -459.95788 -9.736085 -152.47757 -329.91689 0 1265600 -329.91785 -329.91785 -5.4046608 5.2232393 -14.227209 -7.210013 -329.91785 0 1265700 -329.91785 -329.91785 3.1093263 1.0379198 4.0147926 4.2752665 -329.91785 0 1265800 -329.91785 -329.91785 -0.11352564 0.15245462 -0.24915627 -0.24387526 -329.91785 0 1265900 -329.91785 -329.91785 0.026346808 0.02755961 0.02674608 0.024734735 -329.91785 0 1266000 -329.91785 -329.91785 3.2685544e-07 -1.8806814e-06 -9.068171e-07 3.7680648e-06 -329.91785 0 1266100 -329.91785 -329.91785 3.3808188e-08 1.9786444e-07 2.581427e-07 -3.5458257e-07 -329.91785 0 1266102 -329.91785 -329.91785 8.8006666e-08 6.9379154e-08 6.077402e-08 1.3386682e-07 -329.91785 0 Loop time of 0.58233 on 1 procs for 611 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 = -329.914338061 -329.917849951 -329.917849951 Force two-norm initial, final = 0.983849 2.63638e-10 Force max component initial, final = 0.943654 1.66057e-10 Final line search alpha, max atom move = 1 1.66057e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46563 | 0.46563 | 0.46563 | 0.0 | 79.96 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 5.15 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 2.98 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.06856 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1266102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266102 -329.8734 -329.8734 212.26376 -44.766842 64.041623 617.51651 -329.8734 0 1266200 -329.87568 -329.87568 -6.6844976 -8.6953612 -11.034382 -0.32375011 -329.87568 0 1266300 -329.87569 -329.87569 -0.43885599 -0.12489769 -0.75664624 -0.43502404 -329.87569 0 1266400 -329.87569 -329.87569 -0.071460124 -0.044613498 -0.11215241 -0.057614461 -329.87569 0 1266500 -329.87569 -329.87569 -0.23060201 -0.22553333 -0.044162923 -0.42210978 -329.87569 0 1266600 -329.87569 -329.87569 -0.0061857815 0.028190512 -0.0051387392 -0.041609118 -329.87569 0 1266700 -329.87569 -329.87569 -0.00060685497 0.0016600451 -0.001492925 -0.001987685 -329.87569 0 1266754 -329.87569 -329.87569 -0.00051139851 -0.00059052517 -0.0014088342 0.00046516383 -329.87569 0 Loop time of 0.604123 on 1 procs for 652 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873402759 -329.875687847 -329.875687847 Force two-norm initial, final = 0.798417 2.38817e-06 Force max component initial, final = 0.766245 1.74844e-06 Final line search alpha, max atom move = 1 1.74844e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48902 | 0.48902 | 0.48902 | 0.0 | 80.95 Neigh | 0.03987 | 0.03987 | 0.03987 | 0.0 | 6.60 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 3.18 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.11 Other | | 0.05522 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1266754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266754 -329.84237 -329.84237 161.61866 -27.183532 47.336363 464.70316 -329.84237 0 1266800 -329.84363 -329.84363 1.0590451 5.1542239 -4.7920123 2.8149239 -329.84363 0 1266900 -329.84366 -329.84366 1.5049548 2.4674622 -0.069599221 2.1170013 -329.84366 0 1267000 -329.84366 -329.84366 0.79129413 1.2286324 -0.15502374 1.3002737 -329.84366 0 1267100 -329.84366 -329.84366 0.53475599 0.24768852 1.1597468 0.19683267 -329.84366 0 1267169 -329.84366 -329.84366 0.041626252 0.034584799 0.032309245 0.057984713 -329.84366 0 Loop time of 0.450653 on 1 procs for 415 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.842374062 -329.843657602 -329.843657602 Force two-norm initial, final = 0.599779 0.000108114 Force max component initial, final = 0.576729 7.19595e-05 Final line search alpha, max atom move = 1 7.19595e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35315 | 0.35315 | 0.35315 | 0.0 | 78.36 Neigh | 0.045992 | 0.045992 | 0.045992 | 0.0 | 10.21 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.38 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.08 Other | | 0.04034 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1267169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267169 -329.82186 -329.82186 112.6984 -0.039212536 30.882538 307.25188 -329.82186 0 1267200 -329.82239 -329.82239 -4.235212 -7.3637474 -0.55683658 -4.7850521 -329.82239 0 1267300 -329.82241 -329.82241 2.3364191 -0.52212606 3.9935055 3.537878 -329.82241 0 1267400 -329.82241 -329.82241 1.9826533 1.3340559 3.9532959 0.66060799 -329.82241 0 1267500 -329.82242 -329.82242 -0.099451152 -0.5545758 0.96578 -0.70955766 -329.82242 0 1267600 -329.82242 -329.82242 0.011114125 0.011625126 0.0073099636 0.014407285 -329.82242 0 1267700 -329.82242 -329.82242 0.00014696897 -4.9835833e-05 0.00025918561 0.00023155712 -329.82242 0 1267800 -329.82242 -329.82242 8.4009509e-06 -1.392456e-05 2.8480335e-06 3.6279379e-05 -329.82242 0 1267900 -329.82242 -329.82242 6.9802689e-08 7.1655118e-07 -8.3983803e-07 3.3269492e-07 -329.82242 0 1268000 -329.82242 -329.82242 4.5660503e-09 -3.1686264e-09 -1.8270084e-09 1.8693786e-08 -329.82242 0 1268046 -329.82242 -329.82242 -8.9875943e-10 -1.1052539e-09 -6.9645116e-11 -1.5213792e-09 -329.82242 0 Loop time of 0.782415 on 1 procs for 877 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 = -329.821855762 -329.82241606 -329.82241606 Force two-norm initial, final = 0.395619 3.49097e-12 Force max component initial, final = 0.381374 1.88836e-12 Final line search alpha, max atom move = 1 1.88836e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66955 | 0.66955 | 0.66955 | 0.0 | 85.57 Neigh | 0.019007 | 0.019007 | 0.019007 | 0.0 | 2.43 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.84 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.11 Other | | 0.0706 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 45 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 : 1268046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268046 -329.8126 -329.8126 55.785347 10.756831 14.650331 141.94888 -329.8126 0 1268100 -329.81272 -329.81272 2.9764273 3.8774351 2.6208151 2.4310318 -329.81272 0 1268200 -329.81272 -329.81272 0.20375849 -0.40983155 0.68286386 0.33824317 -329.81272 0 1268300 -329.81272 -329.81272 0.39350575 0.80292286 0.29055896 0.087035444 -329.81272 0 1268400 -329.81272 -329.81272 -1.8752014 -2.5954787 -1.7594818 -1.2706438 -329.81272 0 1268500 -329.81272 -329.81272 0.0058848745 0.006677033 0.0094580105 0.00151958 -329.81272 0 1268600 -329.81272 -329.81272 0.010661984 0.0056764632 0.0081516354 0.018157854 -329.81272 0 1268700 -329.81272 -329.81272 3.358282e-05 6.6955968e-05 8.3419219e-05 -4.9626728e-05 -329.81272 0 1268800 -329.81272 -329.81272 3.6252617e-05 2.5606779e-05 4.6874342e-05 3.6276729e-05 -329.81272 0 1268823 -329.81272 -329.81272 -8.2995817e-08 -2.8089026e-08 -9.6074561e-08 -1.2482387e-07 -329.81272 0 Loop time of 0.623502 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 = -329.812597368 -329.812722805 -329.812722805 Force two-norm initial, final = 0.183352 2.12289e-10 Force max component initial, final = 0.176211 1.54951e-10 Final line search alpha, max atom move = 1 1.54951e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52747 | 0.52747 | 0.52747 | 0.0 | 84.60 Neigh | 0.011499 | 0.011499 | 0.011499 | 0.0 | 1.84 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 3.14 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.13 Other | | 0.06397 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1268823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268823 -329.81492 -329.81492 -10.979139 -2.4691766 -1.7414833 -28.726757 -329.81492 0 1268900 -329.81494 -329.81494 0.014088961 -0.030781365 0.022310538 0.050737709 -329.81494 0 1269000 -329.81494 -329.81494 0.0019446784 0.006009099 -0.067707388 0.067532325 -329.81494 0 1269100 -329.81494 -329.81494 0.00014168526 -0.00054941713 7.0238725e-05 0.00090423419 -329.81494 0 1269127 -329.81494 -329.81494 -0.0006581436 -0.00017154469 -0.0032615622 0.0014586761 -329.81494 0 Loop time of 0.2639 on 1 procs for 304 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 = -329.814921522 -329.814944112 -329.814944112 Force two-norm initial, final = 0.0411885 4.65433e-06 Force max component initial, final = 0.0356622 4.04895e-06 Final line search alpha, max atom move = 1 4.04895e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22622 | 0.22622 | 0.22622 | 0.0 | 85.72 Neigh | 0.0031922 | 0.0031922 | 0.0031922 | 0.0 | 1.21 Comm | 0.0077951 | 0.0077951 | 0.0077951 | 0.0 | 2.95 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.12 Other | | 0.02632 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 10 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 : 1269127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269127 -329.82859 -329.82859 -72.489586 -7.4836637 -17.769779 -192.21531 -329.82859 0 1269200 -329.82885 -329.82885 -9.7682508 -13.85601 -8.3826923 -7.0660502 -329.82885 0 1269300 -329.82885 -329.82885 -0.22243736 -0.30687098 0.60347654 -0.96391765 -329.82885 0 1269400 -329.82885 -329.82885 -0.032830175 -0.041408986 -0.054790581 -0.0022909581 -329.82885 0 1269500 -329.82885 -329.82885 3.7470645e-05 -9.0779362e-05 -0.0025691828 0.0027723741 -329.82885 0 1269600 -329.82885 -329.82885 8.0044966e-06 1.0097653e-05 -4.2548047e-05 5.6463884e-05 -329.82885 0 1269700 -329.82885 -329.82885 -6.8446611e-10 9.8219187e-09 -7.6566142e-09 -4.2187028e-09 -329.82885 0 1269751 -329.82885 -329.82885 -4.8732418e-09 -5.5308356e-09 -5.4813653e-09 -3.6075244e-09 -329.82885 0 Loop time of 0.610052 on 1 procs for 624 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828587242 -329.828851105 -329.828851105 Force two-norm initial, final = 0.249175 1.24154e-11 Force max component initial, final = 0.238619 6.86562e-12 Final line search alpha, max atom move = 1 6.86562e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49961 | 0.49961 | 0.49961 | 0.0 | 81.90 Neigh | 0.04651 | 0.04651 | 0.04651 | 0.0 | 7.62 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.52 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.10 Other | | 0.04787 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1269751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269751 -329.85293 -329.85293 -121.65517 11.164318 -33.434275 -342.69555 -329.85293 0 1269800 -329.8537 -329.8537 -4.8138718 4.082098 -10.573749 -7.9499647 -329.8537 0 1269900 -329.85372 -329.85372 -0.51050131 -0.6518551 -0.63044553 -0.24920329 -329.85372 0 1270000 -329.85372 -329.85372 -0.029301126 0.16831866 -0.061411201 -0.19481083 -329.85372 0 1270100 -329.85372 -329.85372 -0.010613582 -0.003756064 0.0026253732 -0.030710054 -329.85372 0 1270200 -329.85372 -329.85372 5.9089459e-06 6.9839899e-06 6.3799813e-06 4.3628666e-06 -329.85372 0 1270298 -329.85372 -329.85372 -1.5100898e-07 -3.8491934e-07 -5.0662053e-08 -1.7445553e-08 -329.85372 0 Loop time of 0.603152 on 1 procs for 547 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852925902 -329.853720928 -329.853720928 Force two-norm initial, final = 0.442991 4.83948e-10 Force max component initial, final = 0.4254 4.77748e-10 Final line search alpha, max atom move = 1 4.77748e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50441 | 0.50441 | 0.50441 | 0.0 | 83.63 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 3.34 Comm | 0.031221 | 0.031221 | 0.031221 | 0.0 | 5.18 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.09 Other | | 0.04669 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1270298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270298 -329.88721 -329.88721 -168.28962 30.671238 -49.304251 -486.23585 -329.88721 0 1270300 -329.88736 -329.88736 -37.924193 -59.558476 -63.837222 9.6231205 -329.88736 0 1270400 -329.8888 -329.8888 3.4775 2.5283042 3.0801011 4.8240948 -329.8888 0 1270500 -329.8888 -329.8888 1.7383519 0.61179773 4.305427 0.29783098 -329.8888 0 1270600 -329.88881 -329.88881 0.45239382 0.80872742 1.0035941 -0.45514004 -329.88881 0 1270700 -329.88881 -329.88881 -0.032587829 -0.049790703 -0.018476955 -0.029495829 -329.88881 0 1270800 -329.88881 -329.88881 0.0019785598 0.0010835789 0.002730247 0.0021218536 -329.88881 0 1270900 -329.88881 -329.88881 2.8049842e-06 2.749753e-06 3.3805708e-06 2.2846289e-06 -329.88881 0 1270987 -329.88881 -329.88881 -2.253461e-07 -8.7934944e-08 -1.9110252e-07 -3.9700083e-07 -329.88881 0 Loop time of 0.77347 on 1 procs for 689 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 = -329.887210196 -329.88880535 -329.88880535 Force two-norm initial, final = 0.62887 5.58535e-10 Force max component initial, final = 0.603517 4.92786e-10 Final line search alpha, max atom move = 1 4.92786e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62644 | 0.62644 | 0.62644 | 0.0 | 80.99 Neigh | 0.056309 | 0.056309 | 0.056309 | 0.0 | 7.28 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 2.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.07146 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1270987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270987 -329.93114 -329.93114 -218.75073 34.284267 -64.286194 -626.25026 -329.93114 0 1271000 -329.93352 -329.93352 -19.814556 5.0313924 -44.706539 -19.76852 -329.93352 0 1271100 -329.93381 -329.93381 0.39514807 -1.515565 -1.0806249 3.7816341 -329.93381 0 1271200 -329.93381 -329.93381 0.42765756 0.26593889 0.70717574 0.30985806 -329.93381 0 1271300 -329.93381 -329.93381 0.43367972 0.82625261 0.015655716 0.45913082 -329.93381 0 1271358 -329.93381 -329.93381 0.010173544 0.023609717 -0.012545177 0.019456092 -329.93381 0 Loop time of 0.332701 on 1 procs for 371 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 = -329.93113907 -329.93380898 -329.93380898 Force two-norm initial, final = 0.809037 5.99334e-05 Force max component initial, final = 0.777186 2.92915e-05 Final line search alpha, max atom move = 1 2.92915e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26751 | 0.26751 | 0.26751 | 0.0 | 80.41 Neigh | 0.024329 | 0.024329 | 0.024329 | 0.0 | 7.31 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 3.20 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.11 Other | | 0.02978 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1271358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271358 -329.98464 -329.98464 -264.68308 34.329589 -74.440189 -753.93864 -329.98464 0 1271400 -329.98842 -329.98842 3.4349839 3.3790383 11.532643 -4.6067295 -329.98842 0 1271500 -329.98857 -329.98857 4.1811475 -6.2979518 8.0126222 10.828772 -329.98857 0 1271600 -329.98858 -329.98858 -2.3135363 -4.0718687 0.2234582 -3.0921984 -329.98858 0 1271700 -329.98858 -329.98858 0.017445686 0.018185584 0.037656468 -0.0035049961 -329.98858 0 1271800 -329.98858 -329.98858 -0.00032372156 0.00012551786 -0.00053318936 -0.00056349318 -329.98858 0 1271900 -329.98858 -329.98858 -5.1005791e-05 0.00081410714 -0.00059368712 -0.0003734374 -329.98858 0 1272000 -329.98858 -329.98858 -5.950385e-06 -4.9747666e-06 -6.5862461e-06 -6.2901423e-06 -329.98858 0 1272100 -329.98858 -329.98858 7.1239439e-07 5.9589828e-07 6.336819e-07 9.0760298e-07 -329.98858 0 1272165 -329.98858 -329.98858 2.2628298e-09 1.682393e-09 1.8225485e-09 3.283548e-09 -329.98858 0 Loop time of 0.725316 on 1 procs for 807 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 = -329.984644702 -329.988576223 -329.988576223 Force two-norm initial, final = 0.972691 7.57178e-12 Force max component initial, final = 0.935464 4.07458e-12 Final line search alpha, max atom move = 1 4.07458e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58524 | 0.58524 | 0.58524 | 0.0 | 80.69 Neigh | 0.054484 | 0.054484 | 0.054484 | 0.0 | 7.51 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 3.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.11 Other | | 0.06274 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1272165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272165 -330.04692 -330.04692 -293.68838 47.174743 -76.488137 -851.75176 -330.04692 0 1272200 -330.05177 -330.05177 -30.107473 -39.120888 -2.0548898 -49.146643 -330.05177 0 1272300 -330.05207 -330.05207 -0.40719756 -1.880663 0.2145197 0.44455064 -330.05207 0 1272400 -330.05207 -330.05207 -0.4686641 -0.46992983 0.022331666 -0.95839412 -330.05207 0 1272500 -330.05207 -330.05207 -0.5533284 -0.52270225 -0.42706873 -0.71021423 -330.05207 0 1272600 -330.05207 -330.05207 -0.057046308 0.031926308 -0.075545921 -0.12751931 -330.05207 0 1272700 -330.05207 -330.05207 -0.007673886 -0.011414107 0.018231821 -0.029839372 -330.05207 0 1272800 -330.05207 -330.05207 -0.010505427 -0.012490928 -0.0063220097 -0.012703345 -330.05207 0 1272900 -330.05207 -330.05207 -8.2999329e-05 -0.00026354034 -0.00075019182 0.00076473417 -330.05207 0 1273000 -330.05207 -330.05207 -3.5249175e-07 -1.260632e-06 4.2110055e-07 -2.1794378e-07 -330.05207 0 1273017 -330.05207 -330.05207 9.7877033e-08 2.692343e-07 -4.9068617e-08 7.3465414e-08 -330.05207 0 Loop time of 0.820479 on 1 procs for 852 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 = -330.046919993 -330.052070057 -330.052070057 Force two-norm initial, final = 1.09846 3.54597e-10 Force max component initial, final = 1.05658 3.33835e-10 Final line search alpha, max atom move = 1 3.33835e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6677 | 0.6677 | 0.6677 | 0.0 | 81.38 Neigh | 0.039769 | 0.039769 | 0.039769 | 0.0 | 4.85 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.08886 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1273017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273017 -330.11551 -330.11551 -303.63765 65.462626 -72.515863 -903.85971 -330.11551 0 1273100 -330.12152 -330.12152 3.8149857 -0.66437362 9.3945034 2.7148275 -330.12152 0 1273200 -330.12156 -330.12156 -0.61950914 -0.088929367 -0.91868745 -0.8509106 -330.12156 0 1273300 -330.12156 -330.12156 -0.13117532 0.56462677 -0.44830886 -0.50984386 -330.12156 0 1273400 -330.12156 -330.12156 0.00072875814 0.33682363 -0.027743044 -0.30689431 -330.12156 0 1273500 -330.12156 -330.12156 0.0012141619 -0.0013781239 0.0072493003 -0.0022286906 -330.12156 0 1273600 -330.12156 -330.12156 4.0665146e-05 -0.000306364 0.00010119226 0.00032716717 -330.12156 0 1273700 -330.12156 -330.12156 4.4685338e-06 4.2461394e-06 2.4195679e-05 -1.5036217e-05 -330.12156 0 1273800 -330.12156 -330.12156 -1.9624513e-08 -2.9302774e-07 -1.8127735e-08 2.5228193e-07 -330.12156 0 1273805 -330.12156 -330.12156 2.6503315e-07 6.9717265e-08 1.0352091e-08 7.1503011e-07 -330.12156 0 Loop time of 0.767118 on 1 procs for 788 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.115509028 -330.121561423 -330.121561423 Force two-norm initial, final = 1.1668 9.21409e-10 Force max component initial, final = 1.12092 8.86923e-10 Final line search alpha, max atom move = 1 8.86923e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61374 | 0.61374 | 0.61374 | 0.0 | 80.01 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 4.12 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 2.59 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.101 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1273805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273805 -330.18611 -330.18611 -298.79452 72.133214 -66.538501 -901.97826 -330.18611 0 1273900 -330.19247 -330.19247 -8.756399 -11.543674 -11.723048 -3.002475 -330.19247 0 1274000 -330.19252 -330.19252 3.0225207 3.3468146 -1.3286579 7.0494054 -330.19252 0 1274100 -330.19252 -330.19252 0.16557856 0.84541176 -0.53484306 0.18616697 -330.19252 0 1274200 -330.19252 -330.19252 -0.24916164 -0.41846986 -0.037832325 -0.29118273 -330.19252 0 1274300 -330.19252 -330.19252 -0.1292265 -0.19682048 -0.021346563 -0.16951247 -330.19252 0 1274400 -330.19252 -330.19252 -0.0033159648 -0.004113565 -0.0049019804 -0.00093234895 -330.19252 0 1274500 -330.19252 -330.19252 -0.00038287132 -0.00032275564 8.7503343e-05 -0.00091336166 -330.19252 0 1274506 -330.19252 -330.19252 -0.00032162405 -0.0005447359 -0.00027352978 -0.00014660648 -330.19252 0 Loop time of 0.71701 on 1 procs for 701 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 = -330.186107136 -330.192521087 -330.192521087 Force two-norm initial, final = 1.16617 1.16666e-06 Force max component initial, final = 1.11829 6.75028e-07 Final line search alpha, max atom move = 1 6.75028e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57156 | 0.57156 | 0.57156 | 0.0 | 79.71 Neigh | 0.048251 | 0.048251 | 0.048251 | 0.0 | 6.73 Comm | 0.036637 | 0.036637 | 0.036637 | 0.0 | 5.11 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.05967 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1274506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274506 -330.25278 -330.25278 -280.39107 59.99575 -59.807183 -841.36178 -330.25278 0 1274600 -330.25877 -330.25877 21.524488 14.022208 23.909971 26.641285 -330.25877 0 1274700 -330.25882 -330.25882 0.47888918 2.5635474 -0.65226379 -0.47461608 -330.25882 0 1274800 -330.25882 -330.25882 0.25310329 -0.59200831 0.457947 0.89337118 -330.25882 0 1274900 -330.25882 -330.25882 0.031779811 0.025546154 0.017794293 0.051998987 -330.25882 0 1275000 -330.25882 -330.25882 0.0077290611 0.0054999412 0.0012123717 0.01647487 -330.25882 0 1275023 -330.25882 -330.25882 -0.00040076622 -0.00078435551 -0.00012658801 -0.00029135512 -330.25882 0 Loop time of 0.464338 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.252781227 -330.258824577 -330.258824577 Force two-norm initial, final = 1.0889 1.09749e-06 Force max component initial, final = 1.04288 9.71721e-07 Final line search alpha, max atom move = 1 9.71721e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35953 | 0.35953 | 0.35953 | 0.0 | 77.43 Neigh | 0.044018 | 0.044018 | 0.044018 | 0.0 | 9.48 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 3.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.12 Other | | 0.0435 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275023 -330.30836 -330.30836 -243.26811 31.223858 -51.481229 -709.54694 -330.30836 0 1275100 -330.31302 -330.31302 11.333433 22.744482 -12.976737 24.232553 -330.31302 0 1275200 -330.31312 -330.31312 7.9842026 11.650181 6.5700243 5.7324024 -330.31312 0 1275300 -330.31312 -330.31312 -1.5811047 -2.476632 -1.470514 -0.7961682 -330.31312 0 1275400 -330.31312 -330.31312 -0.033165925 -0.082631408 -0.090295902 0.073429536 -330.31312 0 1275500 -330.31312 -330.31312 0.016508469 0.023082754 0.0035583301 0.022884322 -330.31312 0 1275600 -330.31312 -330.31312 -0.0011355234 0.029019967 -0.015177109 -0.017249429 -330.31312 0 1275700 -330.31312 -330.31312 -0.00014234664 -0.00050657246 -0.0014304075 0.0015099401 -330.31312 0 1275800 -330.31312 -330.31312 9.8147991e-08 1.1489547e-07 6.019358e-08 1.1935493e-07 -330.31312 0 1275900 -330.31312 -330.31312 -1.2499578e-08 -2.7174457e-09 -9.3627541e-09 -2.5418534e-08 -330.31312 0 1275946 -330.31312 -330.31312 -4.7150466e-09 -1.3319163e-08 -2.7878511e-09 1.9618745e-09 -330.31312 0 Loop time of 1.0689 on 1 procs for 923 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308363823 -330.313119408 -330.313119408 Force two-norm initial, final = 0.918687 1.90396e-11 Force max component initial, final = 0.879282 1.64978e-11 Final line search alpha, max atom move = 1 1.64978e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81393 | 0.81393 | 0.81393 | 0.0 | 76.15 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 9.54 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 2.51 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.125 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 149 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 : 1275946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275946 -330.34531 -330.34531 -172.01014 -1.2324297 -37.79876 -476.99922 -330.34531 0 1276000 -330.34774 -330.34774 -11.276224 27.228658 -20.380965 -40.676366 -330.34774 0 1276100 -330.34782 -330.34782 -1.319806 0.98420861 -3.904762 -1.0388645 -330.34782 0 1276200 -330.34782 -330.34782 -1.4628278 -1.9513813 0.43533256 -2.8724348 -330.34782 0 1276300 -330.34783 -330.34783 -2.4918295 -0.95689067 -5.310074 -1.2085238 -330.34783 0 1276400 -330.34783 -330.34783 0.0030557791 -0.010383974 -0.088653499 0.10820481 -330.34783 0 1276500 -330.34783 -330.34783 0.00035706293 0.004200957 -0.0047409555 0.0016111872 -330.34783 0 1276600 -330.34783 -330.34783 -6.4692515e-07 -2.3818285e-06 -7.3815706e-06 7.8226237e-06 -330.34783 0 1276700 -330.34783 -330.34783 -2.4911675e-07 -4.019265e-07 -1.1074133e-07 -2.3468241e-07 -330.34783 0 1276775 -330.34783 -330.34783 1.2373959e-08 1.5945856e-08 1.092281e-08 1.0253211e-08 -330.34783 0 Loop time of 0.742577 on 1 procs for 829 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345311011 -330.347825784 -330.347825784 Force two-norm initial, final = 0.61896 4.11754e-11 Force max component initial, final = 0.590979 1.97496e-11 Final line search alpha, max atom move = 1 1.97496e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60342 | 0.60342 | 0.60342 | 0.0 | 81.26 Neigh | 0.039643 | 0.039643 | 0.039643 | 0.0 | 5.34 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 3.29 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.13 Other | | 0.07395 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 101 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 : 1276775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276775 -330.35757 -330.35757 -44.820182 -12.760703 -11.60117 -110.09867 -330.35757 0 1276800 -330.35789 -330.35789 -3.219942 -6.2697512 3.7964146 -7.1864896 -330.35789 0 1276900 -330.35791 -330.35791 -6.4481657 -2.1382431 -8.9118017 -8.2944524 -330.35791 0 1277000 -330.35792 -330.35792 0.25527797 -0.13105407 0.70902746 0.18786052 -330.35792 0 1277100 -330.35792 -330.35792 0.10110862 0.26151623 0.0037828474 0.038026779 -330.35792 0 1277200 -330.35792 -330.35792 -0.0040427205 -0.0024887678 -0.037481584 0.02784219 -330.35792 0 1277288 -330.35792 -330.35792 0.011610754 0.024977316 0.0044959419 0.005359005 -330.35792 0 Loop time of 0.461264 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357566504 -330.357916597 -330.357916597 Force two-norm initial, final = 0.152624 3.35168e-05 Force max component initial, final = 0.136384 3.09381e-05 Final line search alpha, max atom move = 1 3.09381e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37978 | 0.37978 | 0.37978 | 0.0 | 82.33 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 4.12 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 3.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04679 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1277288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277288 -330.34134 -330.34134 148.44236 5.7745346 35.646142 403.90642 -330.34134 0 1277300 -330.34256 -330.34256 -12.493375 -15.677638 -33.207014 11.404528 -330.34256 0 1277400 -330.34273 -330.34273 9.0222591 7.777918 19.061859 0.22700077 -330.34273 0 1277500 -330.34274 -330.34274 -0.96559969 -1.7899918 -1.1776424 0.070835121 -330.34274 0 1277600 -330.34274 -330.34274 -0.87195054 -1.1346679 -0.99205595 -0.48912774 -330.34274 0 1277700 -330.34274 -330.34274 -0.21115573 -0.04678745 -0.18009355 -0.4065862 -330.34274 0 1277800 -330.34274 -330.34274 -0.40432151 -0.19443131 -0.55575248 -0.46278074 -330.34274 0 1277900 -330.34274 -330.34274 -0.073381082 -0.10209204 -0.098250173 -0.019801036 -330.34274 0 1278000 -330.34274 -330.34274 0.03208737 -0.10525509 0.35111745 -0.14960024 -330.34274 0 1278100 -330.34274 -330.34274 -0.0010010243 0.0035619129 -0.041313218 0.034748232 -330.34274 0 1278200 -330.34274 -330.34274 0.0036051046 -0.00062071672 0.0028949679 0.0085410626 -330.34274 0 1278300 -330.34274 -330.34274 7.9419868e-07 2.7448269e-05 6.3809004e-06 -3.1446573e-05 -330.34274 0 1278400 -330.34274 -330.34274 -2.3128771e-06 -4.0634932e-06 -3.3585962e-07 -2.5392785e-06 -330.34274 0 1278457 -330.34274 -330.34274 -2.8472668e-08 -2.991296e-08 -2.6593201e-08 -2.8911843e-08 -330.34274 0 Loop time of 1.10834 on 1 procs for 1169 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341339115 -330.342740785 -330.342740785 Force two-norm initial, final = 0.523822 7.12948e-11 Force max component initial, final = 0.500313 3.70613e-11 Final line search alpha, max atom move = 1 3.70613e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89484 | 0.89484 | 0.89484 | 0.0 | 80.74 Neigh | 0.05744 | 0.05744 | 0.05744 | 0.0 | 5.18 Comm | 0.031059 | 0.031059 | 0.031059 | 0.0 | 2.80 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.11 Other | | 0.1236 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 Neighbor list builds = 71 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 : 1278457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278457 -330.30136 -330.30136 257.8471 -22.333772 70.446747 725.42833 -330.30136 0 1278500 -330.30518 -330.30518 10.584393 2.6849918 14.897171 14.171017 -330.30518 0 1278600 -330.30528 -330.30528 0.3665811 0.55555409 0.51480832 0.029380883 -330.30528 0 1278700 -330.30528 -330.30528 -0.031602926 -0.083246548 0.051144073 -0.062706303 -330.30528 0 1278800 -330.30528 -330.30528 0.087109902 0.10406296 0.07424761 0.083019139 -330.30528 0 1278900 -330.30528 -330.30528 -3.7426249e-05 -6.1327922e-06 3.5871772e-05 -0.00014201773 -330.30528 0 1279000 -330.30528 -330.30528 2.8899032e-07 2.5709806e-07 3.4573087e-07 2.6414202e-07 -330.30528 0 1279049 -330.30528 -330.30528 -1.2273896e-09 3.0587784e-09 7.9321419e-10 -7.5341613e-09 -330.30528 0 Loop time of 0.511019 on 1 procs for 592 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 = -330.30135862 -330.305277893 -330.305277893 Force two-norm initial, final = 0.939948 1.19827e-11 Force max component initial, final = 0.898679 9.33176e-12 Final line search alpha, max atom move = 1 9.33176e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42275 | 0.42275 | 0.42275 | 0.0 | 82.73 Neigh | 0.022334 | 0.022334 | 0.022334 | 0.0 | 4.37 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.12 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04926 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1279049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279049 -330.24656 -330.24656 303.47408 -62.762749 91.655945 881.52906 -330.24656 0 1279100 -330.25195 -330.25195 -2.6599794 -8.8685774 -2.1183803 3.0070195 -330.25195 0 1279200 -330.25206 -330.25206 1.2370977 1.0519807 0.88018093 1.7791315 -330.25206 0 1279300 -330.25206 -330.25206 0.78897386 1.7073076 0.39322519 0.26638882 -330.25206 0 1279400 -330.25206 -330.25206 0.06767788 0.06885133 0.057495503 0.076686807 -330.25206 0 1279500 -330.25206 -330.25206 -0.0053928419 -0.02571993 0.016036914 -0.0064955101 -330.25206 0 1279600 -330.25206 -330.25206 -1.911407e-05 -0.00010579291 3.5945161e-05 1.2505534e-05 -330.25206 0 1279700 -330.25206 -330.25206 -4.1033882e-06 -8.932711e-06 3.6804263e-06 -7.0578799e-06 -330.25206 0 1279771 -330.25206 -330.25206 1.3587215e-08 3.056724e-07 3.544709e-07 -6.1938165e-07 -330.25206 0 Loop time of 0.667635 on 1 procs for 722 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246560761 -330.252060411 -330.252060411 Force two-norm initial, final = 1.14511 2.15302e-09 Force max component initial, final = 1.09226 7.67279e-10 Final line search alpha, max atom move = 1 7.67279e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54561 | 0.54561 | 0.54561 | 0.0 | 81.72 Neigh | 0.04108 | 0.04108 | 0.04108 | 0.0 | 6.15 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.97 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.11 Other | | 0.06026 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1279771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279771 -330.18412 -330.18412 317.21184 -91.461778 103.16018 939.93711 -330.18412 0 1279800 -330.18984 -330.18984 -17.078195 34.222155 -40.22487 -45.23187 -330.18984 0 1279900 -330.19013 -330.19013 -1.8281915 3.9222419 -1.0035624 -8.4032542 -330.19013 0 1280000 -330.19015 -330.19015 -0.041868296 0.030819036 -0.13087863 -0.025545295 -330.19015 0 1280100 -330.19015 -330.19015 -0.014856494 -0.06327041 -0.073311707 0.092012635 -330.19015 0 1280200 -330.19015 -330.19015 0.0014665141 0.0058560717 -0.0012312945 -0.00022523492 -330.19015 0 1280300 -330.19015 -330.19015 2.1570714e-07 1.3278782e-06 -6.1223956e-07 -6.8517237e-08 -330.19015 0 1280304 -330.19015 -330.19015 7.6237024e-07 -1.6613125e-05 1.5117754e-05 3.7824817e-06 -330.19015 0 Loop time of 0.481044 on 1 procs for 533 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 = -330.184119147 -330.190146266 -330.190146266 Force two-norm initial, final = 1.2237 2.86514e-08 Force max component initial, final = 1.16487 2.05988e-08 Final line search alpha, max atom move = 1 2.05988e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38324 | 0.38324 | 0.38324 | 0.0 | 79.67 Neigh | 0.027867 | 0.027867 | 0.027867 | 0.0 | 5.79 Comm | 0.015174 | 0.015174 | 0.015174 | 0.0 | 3.15 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.05412 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1280304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280304 -330.11992 -330.11992 313.06875 -100.85307 107.14897 932.91034 -330.11992 0 1280400 -330.12566 -330.12566 1.0154786 -1.5524216 2.9964234 1.602434 -330.12566 0 1280500 -330.12567 -330.12567 0.088367662 -0.42297683 1.3089218 -0.62084199 -330.12567 0 1280600 -330.12567 -330.12567 -0.13356366 -0.38844014 0.10717374 -0.11942458 -330.12567 0 1280700 -330.12567 -330.12567 -0.016900346 -0.03248227 0.01855326 -0.036772028 -330.12567 0 1280722 -330.12567 -330.12567 -0.0093622585 -0.042495124 0.0012480792 0.013160269 -330.12567 0 Loop time of 0.371627 on 1 procs for 418 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.119917568 -330.125672309 -330.125672309 Force two-norm initial, final = 1.21562 5.56422e-05 Force max component initial, final = 1.15641 5.27006e-05 Final line search alpha, max atom move = 1 5.27006e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29256 | 0.29256 | 0.29256 | 0.0 | 78.72 Neigh | 0.031699 | 0.031699 | 0.031699 | 0.0 | 8.53 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 3.35 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03443 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1280722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280722 -330.05863 -330.05863 298.34192 -89.589359 106.07696 878.53817 -330.05863 0 1280800 -330.06353 -330.06353 -0.27298336 -2.5481613 -9.3463623 11.075573 -330.06353 0 1280900 -330.0636 -330.0636 1.3749804 2.0731496 0.86649217 1.1852995 -330.0636 0 1281000 -330.0636 -330.0636 -0.064134292 0.20279299 -1.2774564 0.88226054 -330.0636 0 1281100 -330.0636 -330.0636 -0.41605031 -0.25794838 -0.60066407 -0.38953848 -330.0636 0 1281200 -330.0636 -330.0636 -0.013944131 -0.010143282 -0.016187123 -0.015501987 -330.0636 0 1281300 -330.0636 -330.0636 0.00012463065 -0.0097251752 -0.007789743 0.01788881 -330.0636 0 1281400 -330.0636 -330.0636 -0.0011807016 2.5473113e-05 0.0014119761 -0.0049795539 -330.0636 0 1281500 -330.0636 -330.0636 -4.8459237e-07 1.8021022e-06 -3.7475033e-06 4.9162403e-07 -330.0636 0 1281593 -330.0636 -330.0636 -4.0749062e-09 -2.6050604e-09 -3.5689003e-09 -6.0507579e-09 -330.0636 0 Loop time of 0.839114 on 1 procs for 871 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 = -330.058626138 -330.063599395 -330.063599395 Force two-norm initial, final = 1.14395 1.14303e-11 Force max component initial, final = 1.08926 7.5009e-12 Final line search alpha, max atom move = 1 7.5009e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67159 | 0.67159 | 0.67159 | 0.0 | 80.04 Neigh | 0.053539 | 0.053539 | 0.053539 | 0.0 | 6.38 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 3.05 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.12 Other | | 0.08727 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1281593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281593 -330.00377 -330.00377 273.24256 -67.232203 99.783736 787.17614 -330.00377 0 1281600 -330.00648 -330.00648 -23.932858 -21.151209 17.948603 -68.595968 -330.00648 0 1281700 -330.00767 -330.00767 0.62638721 2.0687964 -1.133815 0.94418017 -330.00767 0 1281800 -330.00768 -330.00768 -0.38976365 -0.90692166 -0.052218055 -0.21015122 -330.00768 0 1281900 -330.00768 -330.00768 -0.064202564 -0.10427597 -0.3199531 0.23162138 -330.00768 0 1282000 -330.00768 -330.00768 -0.02424941 0.01612603 0.080237008 -0.16911127 -330.00768 0 1282073 -330.00768 -330.00768 0.00013850681 -0.00082437102 -0.03311196 0.034351851 -330.00768 0 Loop time of 0.483025 on 1 procs for 480 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 = -330.00376611 -330.007680486 -330.007680486 Force two-norm initial, final = 1.02345 5.9667e-05 Force max component initial, final = 0.976201 4.25959e-05 Final line search alpha, max atom move = 1 4.25959e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 82.34 Neigh | 0.029063 | 0.029063 | 0.029063 | 0.0 | 6.02 Comm | 0.014459 | 0.014459 | 0.014459 | 0.0 | 2.99 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.11 Other | | 0.04117 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1282073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282073 -329.95753 -329.95753 234.05947 -50.140854 86.18355 666.13571 -329.95753 0 1282100 -329.96015 -329.96015 -3.899145 -47.300733 -47.289783 82.893081 -329.96015 0 1282200 -329.96029 -329.96029 2.6621997 3.5917434 2.3127884 2.0820673 -329.96029 0 1282300 -329.96029 -329.96029 -0.30393409 -0.14917647 -0.27421116 -0.48841465 -329.96029 0 1282400 -329.96029 -329.96029 -0.41001432 -0.59090242 -0.31054646 -0.32859407 -329.96029 0 1282500 -329.96029 -329.96029 0.01332974 0.011379094 0.0176733 0.010936827 -329.96029 0 1282600 -329.96029 -329.96029 -7.3536517e-05 7.4723454e-05 0.00030103542 -0.00059636842 -329.96029 0 1282700 -329.96029 -329.96029 2.6698248e-08 1.6547252e-06 -4.9753902e-06 3.4007597e-06 -329.96029 0 1282800 -329.96029 -329.96029 3.8578574e-08 -2.6137006e-07 2.2698283e-07 1.5012295e-07 -329.96029 0 1282869 -329.96029 -329.96029 3.237345e-09 5.7488545e-09 3.6021067e-09 3.6107395e-10 -329.96029 0 Loop time of 0.855213 on 1 procs for 796 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957531256 -329.96029207 -329.96029207 Force two-norm initial, final = 0.865001 1.06841e-11 Force max component initial, final = 0.826272 7.13296e-12 Final line search alpha, max atom move = 1 7.13296e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68649 | 0.68649 | 0.68649 | 0.0 | 80.27 Neigh | 0.053815 | 0.053815 | 0.053815 | 0.0 | 6.29 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 2.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.09241 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 67 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 : 1282869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282869 -329.9209 -329.9209 185.49945 -36.398078 66.941669 525.95477 -329.9209 0 1282900 -329.92253 -329.92253 -10.964721 -15.370139 -11.96543 -5.5585938 -329.92253 0 1283000 -329.9226 -329.9226 -6.3122932 -5.028628 -6.1854888 -7.7227629 -329.9226 0 1283100 -329.9226 -329.9226 -0.55016655 -0.73778839 -0.54793406 -0.3647772 -329.9226 0 1283200 -329.9226 -329.9226 -0.08715958 -0.067691811 -0.03853333 -0.1552536 -329.9226 0 1283300 -329.9226 -329.9226 0.019018078 0.063896019 -0.016049916 0.0092081306 -329.9226 0 1283400 -329.9226 -329.9226 -0.0028082457 -0.011442489 0.0063717701 -0.0033540188 -329.9226 0 1283500 -329.9226 -329.9226 1.14806e-05 2.1000669e-06 1.4933248e-05 1.7408485e-05 -329.9226 0 1283600 -329.9226 -329.9226 -1.5251359e-08 -7.5732317e-06 5.2356798e-06 2.2917979e-06 -329.9226 0 1283688 -329.9226 -329.9226 -7.6305151e-09 -9.6611184e-09 -8.5426631e-09 -4.6877638e-09 -329.9226 0 Loop time of 0.889981 on 1 procs for 819 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 = -329.920897634 -329.922598178 -329.922598178 Force two-norm initial, final = 0.681931 2.27935e-11 Force max component initial, final = 0.652516 1.19886e-11 Final line search alpha, max atom move = 1 1.19886e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7385 | 0.7385 | 0.7385 | 0.0 | 82.98 Neigh | 0.034609 | 0.034609 | 0.034609 | 0.0 | 3.89 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.09294 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283688 -329.89446 -329.89446 136.81411 -13.632089 46.417947 377.65648 -329.89446 0 1283700 -329.89522 -329.89522 -5.5723169 0.56768077 -1.9276521 -15.356979 -329.89522 0 1283800 -329.89533 -329.89533 -0.79277787 0.46611849 0.33726748 -3.1817196 -329.89533 0 1283900 -329.89533 -329.89533 -0.0833117 0.26484082 -0.26439841 -0.25037751 -329.89533 0 1284000 -329.89533 -329.89533 -0.080976181 -0.16516616 -0.19617039 0.11840801 -329.89533 0 1284100 -329.89533 -329.89533 -0.0084027915 -0.0079195193 -0.0070933236 -0.010195532 -329.89533 0 1284200 -329.89533 -329.89533 -1.5576386e-06 -0.00032244605 0.00021854858 9.9224563e-05 -329.89533 0 1284300 -329.89533 -329.89533 1.4389243e-05 -6.5428409e-06 1.2300123e-05 3.7410448e-05 -329.89533 0 1284400 -329.89533 -329.89533 7.3209423e-07 -5.8707574e-07 2.1329338e-06 6.5042467e-07 -329.89533 0 1284475 -329.89533 -329.89533 -5.4104407e-09 -4.6601081e-09 -3.7843416e-09 -7.7868723e-09 -329.89533 0 Loop time of 0.740826 on 1 procs for 787 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 = -329.894464725 -329.895332322 -329.895332322 Force two-norm initial, final = 0.488126 1.86657e-11 Force max component initial, final = 0.468605 9.66177e-12 Final line search alpha, max atom move = 1 9.66177e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62595 | 0.62595 | 0.62595 | 0.0 | 84.49 Neigh | 0.032456 | 0.032456 | 0.032456 | 0.0 | 4.38 Comm | 0.01974 | 0.01974 | 0.01974 | 0.0 | 2.66 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.06178 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1284475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284475 -329.87902 -329.87902 85.489314 7.0601799 26.710342 222.69742 -329.87902 0 1284500 -329.8793 -329.8793 6.9402962 -5.0089536 12.620317 13.209526 -329.8793 0 1284600 -329.87932 -329.87932 5.4845531 5.7785098 3.8151354 6.860014 -329.87932 0 1284700 -329.87932 -329.87932 -0.050562877 0.70556093 0.041040825 -0.89829039 -329.87932 0 1284800 -329.87932 -329.87932 -0.029135206 -0.010537753 -0.051245773 -0.025622091 -329.87932 0 1284900 -329.87932 -329.87932 7.6039385e-05 -8.647108e-05 0.00010850123 0.000206088 -329.87932 0 1285000 -329.87932 -329.87932 4.573792e-05 0.00011092076 3.936268e-05 -1.3069683e-05 -329.87932 0 1285100 -329.87932 -329.87932 3.8550827e-08 3.6580375e-08 4.9735818e-08 2.9336287e-08 -329.87932 0 1285104 -329.87932 -329.87932 -1.9179585e-07 -1.1786333e-08 -1.8958158e-07 -3.7401965e-07 -329.87932 0 Loop time of 0.554814 on 1 procs for 629 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879018428 -329.879318412 -329.879318412 Force two-norm initial, final = 0.287344 5.41726e-10 Force max component initial, final = 0.276361 4.6414e-10 Final line search alpha, max atom move = 1 4.6414e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45606 | 0.45606 | 0.45606 | 0.0 | 82.20 Neigh | 0.029828 | 0.029828 | 0.029828 | 0.0 | 5.38 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 2.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.11 Other | | 0.05157 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1285104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285104 -329.87517 -329.87517 23.763909 4.6820706 7.4231394 59.186516 -329.87517 0 1285200 -329.87519 -329.87519 0.40848748 0.82232276 -0.2954118 0.69855147 -329.87519 0 1285300 -329.87519 -329.87519 0.13245778 0.1067109 0.14239627 0.14826615 -329.87519 0 1285400 -329.87519 -329.87519 0.086147889 0.20171578 0.02195962 0.034768269 -329.87519 0 1285500 -329.87519 -329.87519 -0.086415367 -0.1192533 -0.043411587 -0.096581214 -329.87519 0 1285521 -329.87519 -329.87519 0.002321331 0.0037645908 0.00459079 -0.0013913877 -329.87519 0 Loop time of 0.575412 on 1 procs for 417 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.875165047 -329.875194673 -329.875194673 Force two-norm initial, final = 0.0772487 1.36614e-05 Force max component initial, final = 0.0734542 5.6976e-06 Final line search alpha, max atom move = 1 5.6976e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49465 | 0.49465 | 0.49465 | 0.0 | 85.96 Neigh | 0.005461 | 0.005461 | 0.005461 | 0.0 | 0.95 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 1.88 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.06396 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285521 -329.88294 -329.88294 -41.227338 -6.8868935 -11.798165 -104.99695 -329.88294 0 1285600 -329.88304 -329.88304 -0.031160884 0.0079160345 0.287993 -0.38939168 -329.88304 0 1285700 -329.88304 -329.88304 0.62726994 0.54888258 0.62669321 0.70623403 -329.88304 0 1285800 -329.88304 -329.88304 0.15927454 0.010673226 0.1890599 0.2780905 -329.88304 0 1285900 -329.88304 -329.88304 -0.16830474 -0.095813589 -0.13510235 -0.27399826 -329.88304 0 1286000 -329.88304 -329.88304 -0.001895164 0.0073481277 0.017407517 -0.030441137 -329.88304 0 1286100 -329.88304 -329.88304 0.00025297749 1.2469846e-05 0.00034327768 0.00040318496 -329.88304 0 1286147 -329.88304 -329.88304 -2.2038488e-05 0.0023615433 0.002071384 -0.0044990427 -329.88304 0 Loop time of 0.508121 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 = -329.882938215 -329.883038093 -329.883038093 Force two-norm initial, final = 0.138148 6.8578e-06 Force max component initial, final = 0.130311 5.58371e-06 Final line search alpha, max atom move = 1 5.58371e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43144 | 0.43144 | 0.43144 | 0.0 | 84.91 Neigh | 0.008323 | 0.008323 | 0.008323 | 0.0 | 1.64 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 3.10 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.05182 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286147 -329.90184 -329.90184 -96.50229 0.86508938 -31.02207 -259.34989 -329.90184 0 1286200 -329.90232 -329.90232 -7.5879542 -10.376193 -6.4054962 -5.9821738 -329.90232 0 1286300 -329.90233 -329.90233 0.38460985 0.094904775 -0.22051583 1.2794406 -329.90233 0 1286400 -329.90233 -329.90233 0.32354187 0.21867601 0.80575978 -0.053810172 -329.90233 0 1286500 -329.90233 -329.90233 0.038424792 -0.58657684 1.0541824 -0.35233119 -329.90233 0 1286600 -329.90233 -329.90233 0.099517183 0.095799789 0.080557817 0.12219394 -329.90233 0 1286700 -329.90233 -329.90233 -0.011173452 -0.015111399 -0.012337479 -0.0060714774 -329.90233 0 1286800 -329.90233 -329.90233 -0.0052387824 0.02342251 -0.016927496 -0.022211362 -329.90233 0 1286900 -329.90233 -329.90233 -0.00068081904 0.0024570857 0.0013748703 -0.0058744132 -329.90233 0 1287000 -329.90233 -329.90233 7.4863379e-09 -3.5092395e-08 2.4248598e-07 -1.8493458e-07 -329.90233 0 1287046 -329.90233 -329.90233 -3.0494273e-08 -7.6531706e-09 -4.5433822e-08 -3.8395827e-08 -329.90233 0 Loop time of 0.684451 on 1 procs for 899 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 = -329.901841678 -329.902328979 -329.902328979 Force two-norm initial, final = 0.336857 7.60154e-11 Force max component initial, final = 0.321865 5.63803e-11 Final line search alpha, max atom move = 1 5.63803e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57657 | 0.57657 | 0.57657 | 0.0 | 84.24 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.60 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.16 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.12 Other | | 0.06748 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1287046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287046 -329.93111 -329.93111 -144.85748 20.768947 -50.764492 -404.5769 -329.93111 0 1287100 -329.93223 -329.93223 3.2679289 35.017274 -10.325083 -14.888404 -329.93223 0 1287200 -329.93226 -329.93226 -2.9252652 -5.3257828 -1.3937076 -2.0563054 -329.93226 0 1287300 -329.93226 -329.93226 -0.52721335 1.2697735 -0.89422659 -1.9571869 -329.93226 0 1287400 -329.93226 -329.93226 0.30706008 0.24187563 0.23905444 0.44025017 -329.93226 0 1287500 -329.93226 -329.93226 0.10871025 0.025658738 0.2020983 0.09837371 -329.93226 0 1287600 -329.93226 -329.93226 0.0091906171 -0.0013060607 0.033089003 -0.0042110907 -329.93226 0 1287700 -329.93226 -329.93226 0.00066802709 -0.0016266987 0.0018852451 0.0017455349 -329.93226 0 1287799 -329.93226 -329.93226 -0.00011336898 -9.8013495e-05 -0.00011021639 -0.00013187705 -329.93226 0 Loop time of 0.646259 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 = -329.93111253 -329.932261012 -329.932261012 Force two-norm initial, final = 0.52517 2.52094e-07 Force max component initial, final = 0.502054 1.63658e-07 Final line search alpha, max atom move = 1 1.63658e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 82.02 Neigh | 0.02965 | 0.02965 | 0.02965 | 0.0 | 4.59 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 3.26 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.06459 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1287799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287799 -329.97017 -329.97017 -194.62044 31.552788 -70.407956 -545.00615 -329.97017 0 1287800 -329.97029 -329.97029 159.38728 264.16842 206.35992 7.6335158 -329.97029 0 1287900 -329.97224 -329.97224 -2.6005298 -4.3254824 -6.7483173 3.2722103 -329.97224 0 1288000 -329.97225 -329.97225 -0.32362893 -0.64835024 -0.45211628 0.12957973 -329.97225 0 1288100 -329.97225 -329.97225 1.0179586 1.8718966 -0.095873915 1.277853 -329.97225 0 1288200 -329.97225 -329.97225 -0.0025629052 -0.0079156744 -0.00025451897 0.0004814778 -329.97225 0 1288300 -329.97225 -329.97225 -0.00049463643 -0.00010403047 -0.00020604462 -0.0011738342 -329.97225 0 1288400 -329.97225 -329.97225 -0.00014177048 -8.0826529e-05 -0.00021991372 -0.00012457119 -329.97225 0 1288500 -329.97225 -329.97225 -1.8565728e-05 -2.1458786e-05 -1.5503011e-05 -1.8735386e-05 -329.97225 0 1288600 -329.97225 -329.97225 1.1859362e-07 2.1921932e-07 1.9313665e-07 -5.6575096e-08 -329.97225 0 1288700 -329.97225 -329.97225 1.009427e-07 5.7732691e-08 1.249711e-07 1.2012431e-07 -329.97225 0 1288785 -329.97225 -329.97225 -2.0431914e-08 -2.9506398e-08 -3.0633012e-08 -1.1563326e-09 -329.97225 0 Loop time of 0.769285 on 1 procs for 986 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 = -329.970173078 -329.972248315 -329.972248315 Force two-norm initial, final = 0.707048 5.3675e-11 Force max component initial, final = 0.676231 3.80026e-11 Final line search alpha, max atom move = 1 3.80026e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64499 | 0.64499 | 0.64499 | 0.0 | 83.84 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 2.63 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 3.22 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.13 Other | | 0.07818 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1288785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288785 -330.01864 -330.01864 -241.4461 36.939886 -86.329391 -674.94879 -330.01864 0 1288800 -330.02153 -330.02153 -69.397087 52.350482 -136.13066 -124.41108 -330.02153 0 1288900 -330.02183 -330.02183 -1.668029 -3.9596113 -4.990209 3.9457332 -330.02183 0 1289000 -330.02185 -330.02185 0.49736781 0.66457829 0.85634496 -0.02881983 -330.02185 0 1289100 -330.02185 -330.02185 0.081872823 0.068277061 0.46274736 -0.28540595 -330.02185 0 1289200 -330.02185 -330.02185 0.27220174 0.32902006 0.20492835 0.28265683 -330.02185 0 1289300 -330.02185 -330.02185 0.0029006041 -0.0029381842 0.0041975716 0.0074424249 -330.02185 0 1289400 -330.02185 -330.02185 -2.513623e-05 3.4011682e-05 -0.00017182645 6.2406075e-05 -330.02185 0 1289500 -330.02185 -330.02185 5.7360027e-08 -4.8180987e-06 2.5621799e-06 2.4279989e-06 -330.02185 0 1289560 -330.02185 -330.02185 -7.2638715e-08 -7.9039185e-07 -1.4854616e-07 7.2102187e-07 -330.02185 0 Loop time of 0.917056 on 1 procs for 775 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.018644559 -330.021848913 -330.021848913 Force two-norm initial, final = 0.874548 1.36401e-09 Force max component initial, final = 0.837317 9.80211e-10 Final line search alpha, max atom move = 1 9.80211e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74019 | 0.74019 | 0.74019 | 0.0 | 80.71 Neigh | 0.029821 | 0.029821 | 0.029821 | 0.0 | 3.25 Comm | 0.033536 | 0.033536 | 0.033536 | 0.0 | 3.66 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.1126 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 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 : 1289560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289560 -330.07554 -330.07554 -273.83758 52.180516 -94.727405 -778.96584 -330.07554 0 1289600 -330.07969 -330.07969 -17.143009 -42.944127 -11.621361 3.1364615 -330.07969 0 1289700 -330.07988 -330.07988 8.8774106 14.253518 9.4668061 2.9119077 -330.07988 0 1289800 -330.07989 -330.07989 -0.74393845 0.75936906 -1.4631048 -1.5280796 -330.07989 0 1289900 -330.07989 -330.07989 0.12947951 0.84832428 -0.33592221 -0.12396353 -330.07989 0 1290000 -330.07989 -330.07989 -0.33055294 -0.36498208 -0.34275091 -0.28392584 -330.07989 0 1290100 -330.07989 -330.07989 -0.00020213166 0.00094339575 -1.4860334e-06 -0.0015483047 -330.07989 0 1290200 -330.07989 -330.07989 -0.00029020354 -0.00027188874 -0.00035338564 -0.00024533625 -330.07989 0 1290300 -330.07989 -330.07989 -2.8071781e-07 -3.6201205e-06 1.234819e-06 1.5431482e-06 -330.07989 0 1290400 -330.07989 -330.07989 1.2767327e-08 6.1209725e-08 -2.383148e-08 9.2373669e-10 -330.07989 0 1290417 -330.07989 -330.07989 -1.0881744e-08 -2.2459729e-08 4.3509273e-08 -5.3694776e-08 -330.07989 0 Loop time of 0.931875 on 1 procs for 857 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075543258 -330.079887719 -330.079887719 Force two-norm initial, final = 1.00885 9.15576e-11 Force max component initial, final = 0.966149 6.66068e-11 Final line search alpha, max atom move = 1 6.66068e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74076 | 0.74076 | 0.74076 | 0.0 | 79.49 Neigh | 0.089085 | 0.089085 | 0.089085 | 0.0 | 9.56 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 2.31 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.07953 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1290417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290417 -330.13845 -330.13845 -288.45582 72.26343 -96.276895 -841.35401 -330.13845 0 1290500 -330.14364 -330.14364 13.830474 24.47316 6.883152 10.135111 -330.14364 0 1290600 -330.1437 -330.1437 0.17501259 0.14038799 0.16326882 0.22138096 -330.1437 0 1290700 -330.1437 -330.1437 0.18308468 0.086901299 0.28879532 0.17355743 -330.1437 0 1290800 -330.1437 -330.1437 0.18683778 0.30273438 0.11600191 0.14177706 -330.1437 0 1290900 -330.1437 -330.1437 0.31431938 0.086674564 0.35715227 0.49913131 -330.1437 0 1291000 -330.1437 -330.1437 0.037236678 0.076276355 0.00084597248 0.034587707 -330.1437 0 1291081 -330.1437 -330.1437 -0.020165054 -0.017262901 -0.027319844 -0.015912417 -330.1437 0 Loop time of 0.754133 on 1 procs for 664 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 = -330.138453086 -330.143696985 -330.143696985 Force two-norm initial, final = 1.09056 7.91772e-05 Force max component initial, final = 1.04328 3.38692e-05 Final line search alpha, max atom move = 1 3.38692e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58626 | 0.58626 | 0.58626 | 0.0 | 77.74 Neigh | 0.043457 | 0.043457 | 0.043457 | 0.0 | 5.76 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 2.30 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.1063 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1291081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291081 -330.20329 -330.20329 -286.99544 82.934449 -93.504737 -850.41602 -330.20329 0 1291100 -330.20847 -330.20847 29.445387 38.557935 20.65724 29.120985 -330.20847 0 1291200 -330.20894 -330.20894 1.8350617 6.2879421 -6.3427089 5.5599519 -330.20894 0 1291300 -330.20894 -330.20894 1.5427905 2.5222623 1.6852875 0.42082161 -330.20894 0 1291400 -330.20894 -330.20894 0.61510432 -0.50061935 0.4039337 1.9419986 -330.20894 0 1291500 -330.20894 -330.20894 0.18642395 0.1173654 0.055744521 0.38616194 -330.20894 0 1291600 -330.20894 -330.20894 0.25940254 0.55223722 -0.038249276 0.26421968 -330.20894 0 1291700 -330.20894 -330.20894 0.085596689 -0.12562923 0.35280752 0.029611783 -330.20894 0 1291800 -330.20894 -330.20894 0.30074902 0.2736825 0.68278801 -0.054223461 -330.20894 0 1291900 -330.20894 -330.20894 -0.0071992972 0.032910519 0.023956277 -0.078464687 -330.20894 0 1292000 -330.20894 -330.20894 -0.0017103407 -0.0015488128 -0.000602279 -0.0029799302 -330.20894 0 1292100 -330.20894 -330.20894 -3.9996111e-06 1.6510582e-05 3.9965858e-05 -6.8475273e-05 -330.20894 0 1292200 -330.20894 -330.20894 3.7639416e-09 2.9325194e-08 2.1115789e-08 -3.9149159e-08 -330.20894 0 1292216 -330.20894 -330.20894 4.167459e-09 -3.1776627e-08 -1.7044996e-08 6.1324e-08 -330.20894 0 Loop time of 0.990646 on 1 procs for 1135 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 = -330.203289138 -330.208944188 -330.208944188 Force two-norm initial, final = 1.10409 8.9025e-11 Force max component initial, final = 1.05425 7.60394e-11 Final line search alpha, max atom move = 1 7.60394e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83365 | 0.83365 | 0.83365 | 0.0 | 84.15 Neigh | 0.029222 | 0.029222 | 0.029222 | 0.0 | 2.95 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.10 Other | | 0.09897 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1292216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292216 -330.26434 -330.26434 -268.19484 79.111648 -86.205001 -797.49118 -330.26434 0 1292300 -330.26963 -330.26963 -25.142584 -40.86647 -47.726336 13.165054 -330.26963 0 1292400 -330.2697 -330.2697 0.63353327 -0.40666982 1.6543274 0.65294225 -330.2697 0 1292500 -330.2697 -330.2697 -0.50882252 -0.21517856 -1.0569559 -0.25433307 -330.2697 0 1292600 -330.2697 -330.2697 0.063642758 0.15621758 0.02150417 0.013206523 -330.2697 0 1292700 -330.2697 -330.2697 0.0080644675 0.019381378 -0.00043562285 0.0052476473 -330.2697 0 1292800 -330.2697 -330.2697 0.0056356438 0.017956662 -0.021888233 0.020838503 -330.2697 0 1292900 -330.2697 -330.2697 0.0024128851 0.0094337518 -0.0042793411 0.0020842447 -330.2697 0 1293000 -330.2697 -330.2697 6.4423725e-06 -2.7630459e-05 -1.1538976e-05 5.8496552e-05 -330.2697 0 1293100 -330.2697 -330.2697 6.3329736e-09 -7.8187261e-09 2.1437009e-08 5.3806375e-09 -330.2697 0 1293143 -330.2697 -330.2697 2.6909367e-08 3.8006773e-08 2.1629138e-08 2.1092189e-08 -330.2697 0 Loop time of 1.01537 on 1 procs for 927 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 = -330.264342568 -330.269696183 -330.269696183 Force two-norm initial, final = 1.03696 6.02825e-11 Force max component initial, final = 0.988405 4.70816e-11 Final line search alpha, max atom move = 1 4.70816e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84839 | 0.84839 | 0.84839 | 0.0 | 83.55 Neigh | 0.058776 | 0.058776 | 0.058776 | 0.0 | 5.79 Comm | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.57 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.08106 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293143 -330.31451 -330.31451 -226.60057 62.949186 -72.747602 -670.00329 -330.31451 0 1293200 -330.31858 -330.31858 -14.843079 -0.40010387 -32.237758 -11.891375 -330.31858 0 1293300 -330.31867 -330.31867 -0.69047285 -0.55443959 0.32756961 -1.8445486 -330.31867 0 1293400 -330.31867 -330.31867 0.3798867 0.68180803 -0.21570719 0.67355925 -330.31867 0 1293500 -330.31867 -330.31867 -0.12958675 0.67993951 -1.5608686 0.49216884 -330.31867 0 1293600 -330.31867 -330.31867 0.12901463 0.092692209 0.13243335 0.16191834 -330.31867 0 1293700 -330.31867 -330.31867 0.0044237049 -0.017648544 0.016315109 0.01460455 -330.31867 0 1293723 -330.31867 -330.31867 -0.030621661 -0.080227926 -0.00098689103 -0.010650167 -330.31867 0 Loop time of 0.485375 on 1 procs for 580 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31450825 -330.318674206 -330.318674206 Force two-norm initial, final = 0.872305 0.000107175 Force max component initial, final = 0.830212 9.93661e-05 Final line search alpha, max atom move = 1 9.93661e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37752 | 0.37752 | 0.37752 | 0.0 | 77.78 Neigh | 0.039292 | 0.039292 | 0.039292 | 0.0 | 8.10 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 3.27 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.11 Other | | 0.05203 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 107 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 : 1293723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293723 -330.34611 -330.34611 -149.90475 42.359691 -51.388267 -440.68568 -330.34611 0 1293800 -330.34817 -330.34817 -10.952983 -9.2447469 -26.552666 2.9384638 -330.34817 0 1293900 -330.34822 -330.34822 -1.0835136 -0.23428037 -1.8390764 -1.1771841 -330.34822 0 1294000 -330.34823 -330.34823 -0.83222281 -0.78958971 -1.8745079 0.16742916 -330.34823 0 1294100 -330.34823 -330.34823 -0.92710755 -2.1302342 -0.87434451 0.22325611 -330.34823 0 1294200 -330.34823 -330.34823 -0.21758416 -0.11931822 -0.21085146 -0.3225828 -330.34823 0 1294300 -330.34823 -330.34823 -0.0953455 -0.24086809 0.16888831 -0.21405671 -330.34823 0 1294400 -330.34823 -330.34823 -0.06377584 -0.10955191 -0.043958686 -0.037816921 -330.34823 0 1294500 -330.34823 -330.34823 -0.00020507032 0.004191487 -0.00021574746 -0.0045909505 -330.34823 0 1294600 -330.34823 -330.34823 -4.0861477e-06 0.00018513213 -0.00040524852 0.00020785795 -330.34823 0 1294700 -330.34823 -330.34823 -1.8982934e-07 1.1099351e-06 2.089062e-07 -1.8883293e-06 -330.34823 0 1294800 -330.34823 -330.34823 2.0844206e-07 6.4549301e-07 1.0071845e-06 -1.0273513e-06 -330.34823 0 1294838 -330.34823 -330.34823 -1.0569894e-08 -2.0194139e-08 -1.5358999e-08 3.843456e-09 -330.34823 0 Loop time of 1.18684 on 1 procs for 1115 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346113421 -330.348227369 -330.348227369 Force two-norm initial, final = 0.575929 3.86021e-11 Force max component initial, final = 0.545954 2.50095e-11 Final line search alpha, max atom move = 1 2.50095e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93044 | 0.93044 | 0.93044 | 0.0 | 78.40 Neigh | 0.11276 | 0.11276 | 0.11276 | 0.0 | 9.50 Comm | 0.028946 | 0.028946 | 0.028946 | 0.0 | 2.44 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.09 Other | | 0.1134 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 136 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 : 1294838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294838 -330.35287 -330.35287 -15.63461 38.56234 -19.012843 -66.453327 -330.35287 0 1294900 -330.35313 -330.35313 -1.8129136 -2.8498266 -1.0777983 -1.5111158 -330.35313 0 1295000 -330.35314 -330.35314 0.56459247 0.67897988 0.44968993 0.5651076 -330.35314 0 1295100 -330.35314 -330.35314 0.21140878 0.13446868 0.29755688 0.20220078 -330.35314 0 1295200 -330.35314 -330.35314 0.64440491 1.1933566 0.41315544 0.32670267 -330.35314 0 1295300 -330.35314 -330.35314 0.1024165 0.065401133 0.09418035 0.14766802 -330.35314 0 1295400 -330.35314 -330.35314 0.16027431 0.07002839 -0.090794639 0.50158917 -330.35314 0 1295500 -330.35314 -330.35314 0.04525496 0.15166621 0.029204349 -0.045105676 -330.35314 0 1295600 -330.35314 -330.35314 -0.010506014 -0.010139672 -0.020564908 -0.00081346171 -330.35314 0 1295700 -330.35314 -330.35314 -4.6260516e-05 -6.1334712e-05 -1.1104705e-05 -6.634213e-05 -330.35314 0 1295800 -330.35314 -330.35314 -1.1431321e-08 -1.8622568e-08 -6.8775554e-08 5.310416e-08 -330.35314 0 1295820 -330.35314 -330.35314 -2.2080783e-08 1.7776734e-06 -8.6307493e-07 -9.8084085e-07 -330.35314 0 Loop time of 0.866065 on 1 procs for 982 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 = -330.352872728 -330.353141645 -330.353141645 Force two-norm initial, final = 0.113398 2.74985e-09 Force max component initial, final = 0.0823155 2.2018e-09 Final line search alpha, max atom move = 1 2.2018e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69922 | 0.69922 | 0.69922 | 0.0 | 80.74 Neigh | 0.077141 | 0.077141 | 0.077141 | 0.0 | 8.91 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.53 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.09 Other | | 0.06681 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1295820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295820 -330.33083 -330.33083 186.43848 62.685108 24.394907 472.23542 -330.33083 0 1295900 -330.33267 -330.33267 -13.268493 -20.254798 4.679896 -24.230577 -330.33267 0 1296000 -330.33269 -330.33269 -0.82593374 -0.95620681 -0.71610193 -0.80549247 -330.33269 0 1296100 -330.33269 -330.33269 0.60671258 0.42395973 0.66736884 0.72880916 -330.33269 0 1296200 -330.33269 -330.33269 0.018710173 0.026876253 0.011498544 0.017755723 -330.33269 0 1296219 -330.33269 -330.33269 0.00014663845 0.00031495055 7.288976e-05 5.2075031e-05 -330.33269 0 Loop time of 0.325725 on 1 procs for 399 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 = -330.33082958 -330.332690521 -330.332690521 Force two-norm initial, final = 0.615358 2.07384e-06 Force max component initial, final = 0.584945 6.25731e-07 Final line search alpha, max atom move = 1 6.25731e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25837 | 0.25837 | 0.25837 | 0.0 | 79.32 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 7.41 Comm | 0.011244 | 0.011244 | 0.011244 | 0.0 | 3.45 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.12 Other | | 0.0315 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1296219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296219 -330.28523 -330.28523 293.06589 26.096978 50.10503 802.99565 -330.28523 0 1296300 -330.28993 -330.28993 -2.7187219 -26.217409 -10.998037 29.05928 -330.28993 0 1296400 -330.28994 -330.28994 -1.1878071 -1.835361 -1.7465126 0.018452276 -330.28994 0 1296500 -330.28995 -330.28995 -1.9798706 -2.2716689 0.060997313 -3.7289401 -330.28995 0 1296600 -330.28995 -330.28995 0.41046461 0.75855201 -0.086958692 0.55980053 -330.28995 0 1296700 -330.28995 -330.28995 0.043954282 0.03441853 0.10163641 -0.0041920967 -330.28995 0 1296800 -330.28995 -330.28995 0.035832755 0.060993174 0.0100326 0.03647249 -330.28995 0 1296900 -330.28995 -330.28995 0.0086740955 0.00015292689 0.010120916 0.015748443 -330.28995 0 1297000 -330.28995 -330.28995 -3.5383267e-06 -2.2179067e-05 -1.0167296e-05 2.1731383e-05 -330.28995 0 1297024 -330.28995 -330.28995 -1.9546751e-06 2.1868496e-05 9.4183212e-06 -3.7150843e-05 -330.28995 0 Loop time of 0.801694 on 1 procs for 805 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285227674 -330.289946662 -330.289946662 Force two-norm initial, final = 1.03744 6.52275e-08 Force max component initial, final = 0.994793 4.60156e-08 Final line search alpha, max atom move = 1 4.60156e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66956 | 0.66956 | 0.66956 | 0.0 | 83.52 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 3.42 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.47 Output | 0.012866 | 0.012866 | 0.012866 | 0.0 | 1.60 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.07123 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 78 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 : 1297024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297024 -330.22507 -330.22507 332.35506 -28.968868 64.296918 961.73714 -330.22507 0 1297100 -330.23143 -330.23143 -10.855621 3.6805735 -25.501379 -10.746058 -330.23143 0 1297200 -330.2315 -330.2315 0.71013583 0.41412139 1.7102507 0.00603544 -330.2315 0 1297300 -330.2315 -330.2315 1.3382336 3.2994518 1.7631916 -1.0479427 -330.2315 0 1297400 -330.2315 -330.2315 0.037327132 0.086652016 0.086852945 -0.061523566 -330.2315 0 1297500 -330.2315 -330.2315 0.0003965881 -0.0057940104 -0.0024054358 0.0093892104 -330.2315 0 1297600 -330.2315 -330.2315 0.00054402925 0.00060232304 0.00049204334 0.00053772137 -330.2315 0 1297700 -330.2315 -330.2315 6.2169814e-08 1.5100767e-07 8.4644969e-08 -4.9143196e-08 -330.2315 0 1297730 -330.2315 -330.2315 4.831935e-08 7.2671112e-08 2.0944373e-08 5.1342565e-08 -330.2315 0 Loop time of 0.495697 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.225065828 -330.231503489 -330.231503489 Force two-norm initial, final = 1.24278 1.25374e-10 Force max component initial, final = 1.1917 9.00909e-11 Final line search alpha, max atom move = 1 9.00909e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 82.46 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 4.69 Comm | 0.016089 | 0.016089 | 0.016089 | 0.0 | 3.25 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.0469 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1297730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297730 -330.15748 -330.15748 341.96329 -69.929028 73.665679 1022.1532 -330.15748 0 1297800 -330.16441 -330.16441 -4.6654888 -5.3844674 -5.8718956 -2.7401034 -330.16441 0 1297900 -330.16449 -330.16449 2.8295983 3.371198 1.8739958 3.2436011 -330.16449 0 1298000 -330.16449 -330.16449 -0.092428107 -0.29706963 -0.13867754 0.15846285 -330.16449 0 1298100 -330.16449 -330.16449 0.41458598 0.38717665 0.42975845 0.42682283 -330.16449 0 1298200 -330.16449 -330.16449 -0.039651681 0.039491633 -0.079217021 -0.079229655 -330.16449 0 1298300 -330.16449 -330.16449 -0.0002781201 -0.00077912548 -0.0015270041 0.0014717693 -330.16449 0 1298400 -330.16449 -330.16449 -0.00040131482 1.7634832e-05 0.00070225582 -0.0019238351 -330.16449 0 1298458 -330.16449 -330.16449 3.0871604e-05 -2.4295062e-05 -0.00015408942 0.00027099929 -330.16449 0 Loop time of 0.785717 on 1 procs for 728 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157479 -330.164487839 -330.164487839 Force two-norm initial, final = 1.32313 4.11667e-07 Force max component initial, final = 1.26685 3.35798e-07 Final line search alpha, max atom move = 1 3.35798e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6272 | 0.6272 | 0.6272 | 0.0 | 79.82 Neigh | 0.040132 | 0.040132 | 0.040132 | 0.0 | 5.11 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 3.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.09 Other | | 0.08786 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 77 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 : 1298458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298458 -330.08839 -330.08839 337.07362 -87.336495 80.301079 1018.2563 -330.08839 0 1298500 -330.09493 -330.09493 -3.6842385 -9.4621456 -6.8468919 5.256322 -330.09493 0 1298600 -330.09512 -330.09512 0.77178824 -3.5662907 5.146005 0.7356504 -330.09512 0 1298700 -330.09512 -330.09512 0.17487831 0.33467465 0.16957688 0.020383391 -330.09512 0 1298800 -330.09513 -330.09513 -0.064067565 0.24701534 0.284697 -0.72391504 -330.09513 0 1298850 -330.09513 -330.09513 0.044446486 0.050142676 0.024419861 0.058776921 -330.09513 0 Loop time of 0.315228 on 1 procs for 392 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088392456 -330.095125228 -330.095125228 Force two-norm initial, final = 1.31941 0.000143526 Force max component initial, final = 1.26232 7.285e-05 Final line search alpha, max atom move = 1 7.285e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23789 | 0.23789 | 0.23789 | 0.0 | 75.46 Neigh | 0.037591 | 0.037591 | 0.037591 | 0.0 | 11.93 Comm | 0.011358 | 0.011358 | 0.011358 | 0.0 | 3.60 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.02793 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1298850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298850 -330.13591 -330.13591 -187.36614 -47.399553 3.5933971 -518.29226 -330.13591 0 1298900 -330.13785 -330.13785 31.952518 16.100991 35.03484 44.721724 -330.13785 0 1299000 -330.13788 -330.13788 0.97849624 0.60526339 1.6180436 0.71218178 -330.13788 0 1299100 -330.13788 -330.13788 -0.29897547 -0.26517089 -0.44459992 -0.18715559 -330.13788 0 1299200 -330.13789 -330.13789 -0.17841711 -0.12896187 -0.11741336 -0.2888761 -330.13789 0 1299300 -330.13789 -330.13789 0.020886058 0.018436627 0.022632898 0.021588649 -330.13789 0 1299400 -330.13789 -330.13789 -0.00086031584 -0.0029777427 0.00083584008 -0.00043904485 -330.13789 0 1299500 -330.13789 -330.13789 -7.5861918e-07 3.0764139e-06 3.6863361e-07 -5.7209051e-06 -330.13789 0 1299515 -330.13789 -330.13789 -6.7018934e-06 2.2577389e-05 -3.3917801e-05 -8.7652678e-06 -330.13789 0 Loop time of 0.634864 on 1 procs for 665 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 = -330.135905943 -330.137885081 -330.137885081 Force two-norm initial, final = 0.66996 5.19518e-08 Force max component initial, final = 0.642678 4.20485e-08 Final line search alpha, max atom move = 1 4.20485e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47112 | 0.47112 | 0.47112 | 0.0 | 74.21 Neigh | 0.070725 | 0.070725 | 0.070725 | 0.0 | 11.14 Comm | 0.01735 | 0.01735 | 0.01735 | 0.0 | 2.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.07495 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299515 -330.06757 -330.06757 311.84172 -92.394688 99.855156 928.06468 -330.06757 0 1299600 -330.07307 -330.07307 5.0266743 2.1170201 -5.7366881 18.699691 -330.07307 0 1299700 -330.07313 -330.07313 1.7395026 -1.3323871 2.1017094 4.4491854 -330.07313 0 1299800 -330.07313 -330.07313 -0.004191109 -0.019868968 0.0080418125 -0.00074617154 -330.07313 0 1299900 -330.07313 -330.07313 7.4333181e-06 0.00084437079 -0.0035635274 0.0027414566 -330.07313 0 1300000 -330.07313 -330.07313 -1.0478747e-07 -5.7858292e-08 -1.589709e-07 -9.7533207e-08 -330.07313 0 1300002 -330.07313 -330.07313 -6.5129493e-08 2.8774543e-08 9.0264915e-08 -3.1442794e-07 -330.07313 0 Loop time of 0.602573 on 1 procs for 487 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067567176 -330.07312637 -330.07312637 Force two-norm initial, final = 1.20664 4.08567e-10 Force max component initial, final = 1.15062 3.89761e-10 Final line search alpha, max atom move = 1 3.89761e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47471 | 0.47471 | 0.47471 | 0.0 | 78.78 Neigh | 0.032516 | 0.032516 | 0.032516 | 0.0 | 5.40 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 2.19 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.08 Other | | 0.08163 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1300002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300002 -330.00891 -330.00891 291.34795 -73.187503 97.807753 849.4236 -330.00891 0 1300100 -330.01345 -330.01345 -1.0473703 -0.96808349 -3.1134214 0.93939382 -330.01345 0 1300200 -330.01346 -330.01346 0.54133621 0.42964406 0.48568402 0.70868055 -330.01346 0 1300300 -330.01346 -330.01346 0.59210001 0.49150969 0.67368769 0.61110265 -330.01346 0 1300400 -330.01346 -330.01346 0.036590215 0.40691322 -0.14724094 -0.14990163 -330.01346 0 1300500 -330.01346 -330.01346 -0.027270095 -0.029113915 -0.020109488 -0.032586882 -330.01346 0 1300553 -330.01346 -330.01346 0.00053409431 0.00073259238 0.00038700406 0.0004826865 -330.01346 0 Loop time of 0.970496 on 1 procs for 551 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.008906253 -330.013458982 -330.013458982 Force two-norm initial, final = 1.10311 1.33704e-06 Force max component initial, final = 1.05336 9.08834e-07 Final line search alpha, max atom move = 1 9.08834e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77837 | 0.77837 | 0.77837 | 0.0 | 80.20 Neigh | 0.080196 | 0.080196 | 0.080196 | 0.0 | 8.26 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 2.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.08326 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1300553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300553 -329.95835 -329.95835 257.36541 -54.629405 88.936245 737.78939 -329.95835 0 1300600 -329.96165 -329.96165 -14.01288 -2.9240551 -21.064802 -18.049784 -329.96165 0 1300700 -329.96172 -329.96172 2.1912386 2.6540876 0.8330605 3.0865678 -329.96172 0 1300800 -329.96172 -329.96172 0.066823763 -0.2076789 0.31409213 0.094058057 -329.96172 0 1300900 -329.96172 -329.96172 -0.01505723 -0.11988605 0.12967761 -0.054963254 -329.96172 0 1301000 -329.96172 -329.96172 0.0088745982 0.008003306 0.0078957038 0.010724785 -329.96172 0 1301100 -329.96172 -329.96172 -0.00056885047 -0.00023044936 -0.00022224817 -0.0012538539 -329.96172 0 1301200 -329.96172 -329.96172 2.5956577e-06 -0.00026285473 3.2758045e-05 0.00023788366 -329.96172 0 1301300 -329.96172 -329.96172 1.193439e-07 4.6452324e-08 1.639187e-07 1.4766067e-07 -329.96172 0 1301400 -329.96172 -329.96172 -1.5949053e-08 3.992106e-08 -7.4818907e-08 -1.2949313e-08 -329.96172 0 1301414 -329.96172 -329.96172 -1.9979708e-09 -4.1057737e-09 -1.5283546e-08 1.3395407e-08 -329.96172 0 Loop time of 0.962161 on 1 procs for 861 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958348658 -329.9617242 -329.9617242 Force two-norm initial, final = 0.957068 2.8277e-11 Force max component initial, final = 0.915129 1.89607e-11 Final line search alpha, max atom move = 1 1.89607e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75002 | 0.75002 | 0.75002 | 0.0 | 77.95 Neigh | 0.086335 | 0.086335 | 0.086335 | 0.0 | 8.97 Comm | 0.023658 | 0.023658 | 0.023658 | 0.0 | 2.46 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.101 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1301414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301414 -329.91717 -329.91717 210.35174 -43.602327 72.763555 601.89398 -329.91717 0 1301500 -329.91937 -329.91937 3.8683053 13.276007 -5.3184954 3.6474047 -329.91937 0 1301600 -329.91939 -329.91939 -0.50191194 -2.019151 -0.65020633 1.1636215 -329.91939 0 1301700 -329.91939 -329.91939 1.0760033 1.4653051 1.1307386 0.63196619 -329.91939 0 1301800 -329.91939 -329.91939 0.002403992 -0.57816073 0.28666512 0.29870758 -329.91939 0 1301900 -329.91939 -329.91939 -0.0069680126 -0.008891986 -0.0051044487 -0.0069076031 -329.91939 0 1302000 -329.91939 -329.91939 -5.6627264e-05 -0.00050763613 -2.1691204e-05 0.00035944555 -329.91939 0 1302100 -329.91939 -329.91939 -9.8815694e-07 5.4595279e-07 -1.0625588e-05 7.1151646e-06 -329.91939 0 1302200 -329.91939 -329.91939 -7.4502953e-08 4.4905363e-07 -3.7817482e-07 -2.9438767e-07 -329.91939 0 1302230 -329.91939 -329.91939 -7.9770474e-08 -1.1064711e-07 -6.0853261e-08 -6.7811053e-08 -329.91939 0 Loop time of 0.753401 on 1 procs for 816 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 = -329.917169893 -329.919386547 -329.919386547 Force two-norm initial, final = 0.780072 1.78466e-10 Force max component initial, final = 0.746724 1.37308e-10 Final line search alpha, max atom move = 1 1.37308e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63558 | 0.63558 | 0.63558 | 0.0 | 84.36 Neigh | 0.032232 | 0.032232 | 0.032232 | 0.0 | 4.28 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 2.82 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.11 Other | | 0.0634 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1302230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302230 -329.88591 -329.88591 160.56076 -26.072183 53.460125 454.29434 -329.88591 0 1302300 -329.88713 -329.88713 -0.10384386 -1.1099594 -2.1054902 2.9039181 -329.88713 0 1302400 -329.88716 -329.88716 -0.66554539 -1.3251252 -0.14355923 -0.52795176 -329.88716 0 1302500 -329.88716 -329.88716 -0.19534099 -0.10554571 -0.24845245 -0.23202481 -329.88716 0 1302600 -329.88716 -329.88716 -0.0050463668 -0.0018123537 -0.021843514 0.0085167677 -329.88716 0 1302700 -329.88716 -329.88716 -0.00061434846 -0.00063820699 -2.3231274e-05 -0.0011816071 -329.88716 0 1302768 -329.88716 -329.88716 -0.00060359529 -0.00045267595 -0.00022009441 -0.0011380155 -329.88716 0 Loop time of 0.836977 on 1 procs for 538 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885905678 -329.887155099 -329.887155099 Force two-norm initial, final = 0.58751 1.5531e-06 Force max component initial, final = 0.563707 1.41203e-06 Final line search alpha, max atom move = 1 1.41203e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68836 | 0.68836 | 0.68836 | 0.0 | 82.24 Neigh | 0.048679 | 0.048679 | 0.048679 | 0.0 | 5.82 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.08058 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1302768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302768 -329.86522 -329.86522 111.61497 -0.60665186 34.465447 300.98611 -329.86522 0 1302800 -329.86574 -329.86574 4.954426 8.8413291 2.3060364 3.7159124 -329.86574 0 1302900 -329.86576 -329.86576 1.2818044 1.2940784 0.58495953 1.9663752 -329.86576 0 1303000 -329.86576 -329.86576 0.077194326 -1.006183 0.62765592 0.61011008 -329.86576 0 1303100 -329.86576 -329.86576 -0.35975966 -0.57696771 -0.23729964 -0.26501165 -329.86576 0 1303200 -329.86576 -329.86576 0.029203221 0.097383232 0.014654349 -0.024427919 -329.86576 0 1303300 -329.86576 -329.86576 0.0020295843 0.0068816516 -0.0028728879 0.0020799893 -329.86576 0 1303400 -329.86576 -329.86576 8.0450873e-05 6.7905091e-05 -5.368263e-05 0.00022713016 -329.86576 0 1303500 -329.86576 -329.86576 -1.5585938e-08 -2.4102124e-07 -1.0137701e-07 2.9564044e-07 -329.86576 0 1303575 -329.86576 -329.86576 8.4452371e-09 -4.5665222e-09 4.1586873e-08 -1.1684639e-08 -329.86576 0 Loop time of 0.771967 on 1 procs for 807 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865219196 -329.865763525 -329.865763525 Force two-norm initial, final = 0.388126 7.87708e-11 Force max component initial, final = 0.373527 5.16151e-11 Final line search alpha, max atom move = 1 5.16151e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63615 | 0.63615 | 0.63615 | 0.0 | 82.41 Neigh | 0.024441 | 0.024441 | 0.024441 | 0.0 | 3.17 Comm | 0.021402 | 0.021402 | 0.021402 | 0.0 | 2.77 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.08902 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 55 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 : 1303575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303575 -329.85587 -329.85587 55.007111 9.4629678 16.086814 139.47155 -329.85587 0 1303600 -329.85598 -329.85598 -1.4203653 -2.8933603 -0.32381487 -1.0439206 -329.85598 0 1303700 -329.85599 -329.85599 0.41424856 1.1980237 -0.31142609 0.35614801 -329.85599 0 1303800 -329.85599 -329.85599 0.20682083 -0.16570164 0.2357074 0.55045674 -329.85599 0 1303900 -329.85599 -329.85599 0.06306949 0.060307865 0.11149217 0.017408438 -329.85599 0 1304000 -329.85599 -329.85599 0.00046566125 -0.0045192435 0.009281626 -0.0033653988 -329.85599 0 1304100 -329.85599 -329.85599 0.00012158362 9.0019095e-05 0.00024095611 3.3775651e-05 -329.85599 0 1304200 -329.85599 -329.85599 2.9145509e-06 -2.5016021e-06 2.5022365e-06 8.7430184e-06 -329.85599 0 1304300 -329.85599 -329.85599 -5.096316e-08 -1.0739877e-07 -8.9662435e-08 4.4171725e-08 -329.85599 0 1304400 -329.85599 -329.85599 -5.3419681e-09 7.8071776e-10 -2.7280139e-09 -1.4078608e-08 -329.85599 0 1304422 -329.85599 -329.85599 -4.0881466e-09 2.6512116e-10 -2.7637568e-09 -9.7658043e-09 -329.85599 0 Loop time of 0.805521 on 1 procs for 847 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 = -329.855870769 -329.855991069 -329.855991069 Force two-norm initial, final = 0.18013 1.29842e-11 Force max component initial, final = 0.173103 1.21206e-11 Final line search alpha, max atom move = 1 1.21206e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70217 | 0.70217 | 0.70217 | 0.0 | 87.17 Neigh | 0.0088906 | 0.0088906 | 0.0088906 | 0.0 | 1.10 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 2.68 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.11 Other | | 0.07178 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1304422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304422 -329.85818 -329.85818 -10.845139 -2.4675314 -2.2665539 -27.801331 -329.85818 0 1304500 -329.85821 -329.85821 -0.51880929 -0.48581145 -1.0638095 -0.0068069285 -329.85821 0 1304600 -329.85821 -329.85821 -0.76883728 0.46596731 -1.4416815 -1.3307977 -329.85821 0 1304700 -329.85821 -329.85821 -0.2074164 -0.087923593 -0.48504189 -0.049283723 -329.85821 0 1304800 -329.85821 -329.85821 -0.0064396512 0.1917275 0.05347104 -0.26451749 -329.85821 0 1304900 -329.85821 -329.85821 -0.087533217 -0.055013981 -0.033025321 -0.17456035 -329.85821 0 1305000 -329.85821 -329.85821 -0.00047075997 0.0022604278 -0.0047423877 0.00106968 -329.85821 0 1305100 -329.85821 -329.85821 -0.0018857523 -0.0024703096 -0.002149969 -0.0010369783 -329.85821 0 1305188 -329.85821 -329.85821 1.8014866e-08 4.3770309e-05 -2.6346815e-05 -1.7369449e-05 -329.85821 0 Loop time of 1.2481 on 1 procs for 766 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858182876 -329.858206203 -329.858206203 Force two-norm initial, final = 0.040519 6.93514e-08 Force max component initial, final = 0.0345068 5.43271e-08 Final line search alpha, max atom move = 1 5.43271e-08 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 88.90 Neigh | 0.012834 | 0.012834 | 0.012834 | 0.0 | 1.03 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 1.67 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1038 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1305188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305188 -329.87189 -329.87189 -71.828063 -6.1303954 -20.45939 -188.89441 -329.87189 0 1305200 -329.87213 -329.87213 -9.4225835 0.93937462 -1.8568505 -27.350274 -329.87213 0 1305300 -329.87216 -329.87216 2.7944169 4.2046137 4.6811631 -0.50252615 -329.87216 0 1305400 -329.87216 -329.87216 0.64485084 1.6332207 0.28747489 0.013856886 -329.87216 0 1305500 -329.87216 -329.87216 -0.26876609 -1.0301221 0.44956946 -0.22574567 -329.87216 0 1305600 -329.87216 -329.87216 0.020631932 0.00283678 0.0095018189 0.049557199 -329.87216 0 1305611 -329.87216 -329.87216 -0.029593172 -0.020599861 -0.036379272 -0.031800383 -329.87216 0 Loop time of 0.321721 on 1 procs for 423 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 = -329.871892926 -329.872159317 -329.872159317 Force two-norm initial, final = 0.245631 7.31467e-05 Force max component initial, final = 0.234452 4.51501e-05 Final line search alpha, max atom move = 1 4.51501e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26267 | 0.26267 | 0.26267 | 0.0 | 81.64 Neigh | 0.01741 | 0.01741 | 0.01741 | 0.0 | 5.41 Comm | 0.010627 | 0.010627 | 0.010627 | 0.0 | 3.30 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.11 Other | | 0.03056 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1305611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305611 -329.89632 -329.89632 -121.91899 11.50907 -38.793718 -338.47233 -329.89632 0 1305700 -329.89711 -329.89711 -2.9605431 -4.032343 0.77695443 -5.6262406 -329.89711 0 1305800 -329.89712 -329.89712 -0.14882239 0.75296909 -0.7429578 -0.45647846 -329.89712 0 1305900 -329.89712 -329.89712 0.85204151 1.3402753 0.29279028 0.923059 -329.89712 0 1306000 -329.89712 -329.89712 -0.13527443 -0.10708637 -0.16411526 -0.13462167 -329.89712 0 1306100 -329.89712 -329.89712 -0.025130297 -0.037741451 -0.0030679435 -0.034581495 -329.89712 0 1306200 -329.89712 -329.89712 -0.00094796773 -0.0064903426 0.0020966871 0.0015497522 -329.89712 0 1306300 -329.89712 -329.89712 -0.0002012623 -0.00020591593 -0.00015604849 -0.00024182248 -329.89712 0 1306312 -329.89712 -329.89712 -5.9557805e-05 -0.00018018627 1.5447793e-05 -1.393494e-05 -329.89712 0 Loop time of 0.9892 on 1 procs for 701 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896316031 -329.897115777 -329.897115777 Force two-norm initial, final = 0.438726 3.21826e-07 Force max component initial, final = 0.420079 2.23598e-07 Final line search alpha, max atom move = 1 2.23598e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78424 | 0.78424 | 0.78424 | 0.0 | 79.28 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 3.04 Comm | 0.040213 | 0.040213 | 0.040213 | 0.0 | 4.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.08 Other | | 0.1337 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1306312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306312 -329.93073 -329.93073 -170.13707 28.733204 -57.536739 -481.60769 -329.93073 0 1306400 -329.93231 -329.93231 -3.2882382 -13.095032 5.8545598 -2.6242421 -329.93231 0 1306500 -329.93233 -329.93233 -1.9178776 -2.2606148 0.26853338 -3.7615514 -329.93233 0 1306600 -329.93233 -329.93233 -0.64070174 0.052399705 -1.362962 -0.61154295 -329.93233 0 1306700 -329.93233 -329.93233 0.25037703 0.26838107 0.28481028 0.19793974 -329.93233 0 1306800 -329.93233 -329.93233 0.094466719 0.035571964 0.26215148 -0.014323289 -329.93233 0 1306900 -329.93233 -329.93233 0.0087478191 0.0045836643 0.015870583 0.00578921 -329.93233 0 1307000 -329.93233 -329.93233 0.00049298006 0.00063531053 0.00030044219 0.00054318746 -329.93233 0 1307100 -329.93233 -329.93233 2.5827679e-09 3.5993936e-08 5.5573977e-08 -8.381961e-08 -329.93233 0 1307155 -329.93233 -329.93233 -6.6553475e-08 -6.4200983e-08 -8.0330356e-08 -5.5129086e-08 -329.93233 0 Loop time of 0.875009 on 1 procs for 843 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 = -329.930731859 -329.932334605 -329.932334605 Force two-norm initial, final = 0.624318 1.4754e-10 Force max component initial, final = 0.597659 9.96732e-11 Final line search alpha, max atom move = 1 9.96732e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71129 | 0.71129 | 0.71129 | 0.0 | 81.29 Neigh | 0.03585 | 0.03585 | 0.03585 | 0.0 | 4.10 Comm | 0.033212 | 0.033212 | 0.033212 | 0.0 | 3.80 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.11 Other | | 0.09355 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1307155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307155 -329.97477 -329.97477 -220.40083 33.268127 -74.953353 -619.51727 -329.97477 0 1307200 -329.97736 -329.97736 -1.4296934 -27.543093 13.060058 10.193955 -329.97736 0 1307300 -329.97744 -329.97744 -0.19837739 -0.28350827 0.0069538802 -0.31857777 -329.97744 0 1307400 -329.97744 -329.97744 -0.2940288 -0.51651726 -0.29194059 -0.073628553 -329.97744 0 1307500 -329.97744 -329.97744 0.015365512 0.0099627441 -0.060871827 0.097005618 -329.97744 0 1307600 -329.97744 -329.97744 -0.0029535395 -0.0040701581 -0.003122296 -0.0016681644 -329.97744 0 1307700 -329.97744 -329.97744 -2.9781817e-05 -4.5832227e-05 -1.2007823e-05 -3.1505402e-05 -329.97744 0 1307757 -329.97744 -329.97744 3.101168e-07 3.0393291e-07 -2.0038295e-06 2.630247e-06 -329.97744 0 Loop time of 0.79063 on 1 procs for 602 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 = -329.974773149 -329.977436181 -329.977436181 Force two-norm initial, final = 0.802171 4.2899e-09 Force max component initial, final = 0.768684 3.26382e-09 Final line search alpha, max atom move = 1 3.26382e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66269 | 0.66269 | 0.66269 | 0.0 | 83.82 Neigh | 0.04512 | 0.04512 | 0.04512 | 0.0 | 5.71 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 2.00 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.08 Other | | 0.06631 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1307757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307757 -330.02804 -330.02804 -262.64112 39.717665 -86.531571 -741.10947 -330.02804 0 1307800 -330.03178 -330.03178 -2.8642806 -0.88416814 -2.9793829 -4.7292908 -330.03178 0 1307900 -330.0319 -330.0319 0.55942618 0.16665329 0.46023404 1.0513912 -330.0319 0 1308000 -330.03191 -330.03191 0.081294391 0.18934319 0.87312039 -0.81858041 -330.03191 0 1308100 -330.03191 -330.03191 0.033554293 0.044817678 0.0025096503 0.053335552 -330.03191 0 1308113 -330.03191 -330.03191 7.3998451e-05 -0.0027464614 0.001109585 0.0018588717 -330.03191 0 Loop time of 0.437312 on 1 procs for 356 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.028044049 -330.03190514 -330.03190514 Force two-norm initial, final = 0.95854 7.91799e-06 Force max component initial, final = 0.919372 3.40584e-06 Final line search alpha, max atom move = 1 3.40584e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34859 | 0.34859 | 0.34859 | 0.0 | 79.71 Neigh | 0.033504 | 0.033504 | 0.033504 | 0.0 | 7.66 Comm | 0.010867 | 0.010867 | 0.010867 | 0.0 | 2.49 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.08 Other | | 0.04388 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1308113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308113 -330.08914 -330.08914 -287.11273 57.816539 -89.960899 -829.19384 -330.08914 0 1308200 -330.09404 -330.09404 2.5955766 -7.6397225 -5.2940645 20.720517 -330.09404 0 1308300 -330.0941 -330.0941 2.2469464 8.5728296 -1.7072689 -0.12472159 -330.0941 0 1308400 -330.0941 -330.0941 0.57915241 1.8546993 1.6027755 -1.7200175 -330.0941 0 1308500 -330.0941 -330.0941 -0.063593627 -0.074837278 0.065219432 -0.18116304 -330.0941 0 1308600 -330.0941 -330.0941 -0.042218099 -0.021646622 -0.053888931 -0.051118745 -330.0941 0 1308700 -330.0941 -330.0941 -0.0015575028 -0.0048449989 0.0027749087 -0.0026024183 -330.0941 0 1308800 -330.0941 -330.0941 -0.00016495713 -0.00036432159 -0.00043605049 0.00030550069 -330.0941 0 1308824 -330.0941 -330.0941 -5.6473625e-05 -0.0027090443 0.0026712615 -0.00013163805 -330.0941 0 Loop time of 0.98936 on 1 procs for 711 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.089140225 -330.094099541 -330.094099541 Force two-norm initial, final = 1.07245 4.74934e-06 Force max component initial, final = 1.0284 3.35842e-06 Final line search alpha, max atom move = 1 3.35842e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79077 | 0.79077 | 0.79077 | 0.0 | 79.93 Neigh | 0.068535 | 0.068535 | 0.068535 | 0.0 | 6.93 Comm | 0.030334 | 0.030334 | 0.030334 | 0.0 | 3.07 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.012967 | 0.012967 | 0.012967 | 0.0 | 1.31 Other | | 0.08659 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308824 -330.15501 -330.15501 -294.04435 75.320988 -87.78811 -869.66592 -330.15501 0 1308900 -330.16061 -330.16061 -75.765209 -59.207186 -89.251259 -78.837182 -330.16061 0 1309000 -330.16071 -330.16071 0.24158852 -0.19414923 0.06845717 0.85045762 -330.16071 0 1309100 -330.16071 -330.16071 -0.18028804 -1.3818822 -0.6773023 1.5183203 -330.16071 0 1309200 -330.16071 -330.16071 0.01054409 -0.17486371 0.14143337 0.065062606 -330.16071 0 1309300 -330.16071 -330.16071 -2.8084419e-05 -1.3370382e-05 0.00043014178 -0.00050102466 -330.16071 0 1309303 -330.16071 -330.16071 -0.00033998145 -0.0030822346 0.0072967994 -0.0052345091 -330.16071 0 Loop time of 0.443419 on 1 procs for 479 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15500953 -330.160710233 -330.160710233 Force two-norm initial, final = 1.12617 1.39344e-05 Force max component initial, final = 1.07833 9.04556e-06 Final line search alpha, max atom move = 1 9.04556e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32006 | 0.32006 | 0.32006 | 0.0 | 72.18 Neigh | 0.049162 | 0.049162 | 0.049162 | 0.0 | 11.09 Comm | 0.018906 | 0.018906 | 0.018906 | 0.0 | 4.26 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.09 Other | | 0.05479 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1309303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309303 -330.2209 -330.2209 -285.36529 79.668792 -82.244229 -853.52043 -330.2209 0 1309400 -330.22672 -330.22672 0.75317376 -23.075132 2.9410108 22.393643 -330.22672 0 1309500 -330.22675 -330.22675 -0.89593623 -1.0329826 -0.77585957 -0.87896656 -330.22675 0 1309600 -330.22675 -330.22675 0.071172843 0.26181925 -0.14806013 0.099759413 -330.22675 0 1309700 -330.22675 -330.22675 -0.0071484105 0.019386438 -0.006605637 -0.034226033 -330.22675 0 1309800 -330.22675 -330.22675 -0.00058782562 -0.0030145064 0.0010686044 0.00018242522 -330.22675 0 1309900 -330.22675 -330.22675 -9.1608183e-08 7.3244141e-06 3.1470697e-06 -1.0746308e-05 -330.22675 0 1310000 -330.22675 -330.22675 2.9873453e-08 -9.8409488e-08 4.1120149e-08 1.469097e-07 -330.22675 0 1310081 -330.22675 -330.22675 4.5373132e-09 3.8708653e-08 4.2939448e-09 -2.9390658e-08 -330.22675 0 Loop time of 0.692821 on 1 procs for 778 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220896476 -330.226749765 -330.226749765 Force two-norm initial, final = 1.10701 6.15535e-11 Force max component initial, final = 1.05804 4.79597e-11 Final line search alpha, max atom move = 1 4.79597e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55082 | 0.55082 | 0.55082 | 0.0 | 79.50 Neigh | 0.052056 | 0.052056 | 0.052056 | 0.0 | 7.51 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 3.80 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.06285 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310081 -330.28048 -330.28048 -259.08163 68.504306 -72.86098 -772.8882 -330.28048 0 1310100 -330.28526 -330.28526 49.518043 55.341906 82.313952 10.898272 -330.28526 0 1310200 -330.28568 -330.28568 -4.9565931 -8.7691558 -8.3413448 2.2407213 -330.28568 0 1310300 -330.2857 -330.2857 -0.43396705 -0.15996204 0.20273892 -1.344678 -330.2857 0 1310400 -330.2857 -330.2857 1.0532162 0.99074311 1.8883696 0.28053598 -330.2857 0 1310500 -330.2857 -330.2857 0.018076236 0.02677399 -0.036083766 0.063538484 -330.2857 0 1310600 -330.2857 -330.2857 0.073820848 0.094483415 0.062371274 0.064607855 -330.2857 0 1310700 -330.2857 -330.2857 0.005321879 0.00056305658 0.019275119 -0.0038725382 -330.2857 0 1310800 -330.2857 -330.2857 -0.00066207079 -0.0018741177 -0.0019515115 0.0018394168 -330.2857 0 1310900 -330.2857 -330.2857 -5.4965123e-08 2.7642327e-06 -2.9330104e-06 3.8823769e-09 -330.2857 0 1311000 -330.2857 -330.2857 -9.3105153e-08 1.8380675e-08 -1.0815396e-07 -1.8954218e-07 -330.2857 0 1311100 -330.2857 -330.2857 -4.5549249e-09 -7.1834431e-09 1.6077886e-09 -8.0891201e-09 -330.2857 0 1311134 -330.2857 -330.2857 -1.4248522e-09 -1.4899348e-09 -2.424615e-09 -3.6000693e-10 -330.2857 0 Loop time of 0.988637 on 1 procs for 1053 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 = -330.280482477 -330.285697698 -330.285697698 Force two-norm initial, final = 1.00355 4.272e-12 Force max component initial, final = 0.95786 3.00437e-12 Final line search alpha, max atom move = 1 3.00437e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80845 | 0.80845 | 0.80845 | 0.0 | 81.77 Neigh | 0.060442 | 0.060442 | 0.060442 | 0.0 | 6.11 Comm | 0.04442 | 0.04442 | 0.04442 | 0.0 | 4.49 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.07418 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1311134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311134 -330.3263 -330.3263 -207.81753 45.691827 -58.463014 -610.68141 -330.3263 0 1311200 -330.32985 -330.32985 -1.9997579 -10.827255 19.06751 -14.239528 -330.32985 0 1311300 -330.32995 -330.32995 0.020684013 0.11946297 0.27161936 -0.32903029 -330.32995 0 1311400 -330.32995 -330.32995 0.024972097 0.34364812 -0.23553668 -0.033195148 -330.32995 0 1311500 -330.32995 -330.32995 0.19620583 0.22396678 0.15840863 0.20624207 -330.32995 0 1311600 -330.32995 -330.32995 0.023101372 -0.035932238 0.079651047 0.025585306 -330.32995 0 1311700 -330.32995 -330.32995 0.10178211 0.1554385 0.069519008 0.080388812 -330.32995 0 1311800 -330.32995 -330.32995 0.0241978 -0.075480333 0.08260492 0.065468815 -330.32995 0 1311811 -330.32995 -330.32995 -0.035739167 -0.03036591 -0.035931876 -0.040919716 -330.32995 0 Loop time of 0.65859 on 1 procs for 677 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 = -330.326303701 -330.329950378 -330.329950378 Force two-norm initial, final = 0.793669 8.94421e-05 Force max component initial, final = 0.756668 5.07118e-05 Final line search alpha, max atom move = 1 5.07118e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54247 | 0.54247 | 0.54247 | 0.0 | 82.37 Neigh | 0.030819 | 0.030819 | 0.030819 | 0.0 | 4.68 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 2.56 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.09 Other | | 0.06772 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1311811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311811 -330.35098 -330.35098 -116.58741 23.576326 -36.696745 -336.64182 -330.35098 0 1311900 -330.35233 -330.35233 3.0684922 2.9827864 2.9796194 3.2430706 -330.35233 0 1312000 -330.35234 -330.35234 -0.73018585 -0.3212718 -1.3534179 -0.51586787 -330.35234 0 1312100 -330.35234 -330.35234 -0.67306161 -1.9333668 -0.49113049 0.40531244 -330.35234 0 1312200 -330.35234 -330.35234 -0.16066456 0.022207265 -0.38193156 -0.12226939 -330.35234 0 1312300 -330.35234 -330.35234 -0.32688536 -0.39637415 -0.033891277 -0.55039065 -330.35234 0 1312400 -330.35234 -330.35234 -0.04754797 -0.13469138 0.089757187 -0.097709717 -330.35234 0 1312500 -330.35234 -330.35234 -0.1480063 -0.18557566 -0.051461579 -0.20698168 -330.35234 0 1312600 -330.35234 -330.35234 0.2349129 0.22070304 0.237205 0.24683068 -330.35234 0 1312700 -330.35234 -330.35234 -1.0475876e-05 2.6454894e-05 2.0901465e-05 -7.8783987e-05 -330.35234 0 1312800 -330.35234 -330.35234 -5.2035011e-07 -3.9125101e-06 -8.047956e-07 3.1562554e-06 -330.35234 0 1312899 -330.35234 -330.35234 5.679084e-09 8.1665322e-09 2.1702351e-09 6.7004847e-09 -330.35234 0 Loop time of 0.936938 on 1 procs for 1088 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 = -330.350977128 -330.352340482 -330.352340482 Force two-norm initial, final = 0.440013 1.58113e-11 Force max component initial, final = 0.41704 1.01142e-11 Final line search alpha, max atom move = 1 1.01142e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74935 | 0.74935 | 0.74935 | 0.0 | 79.98 Neigh | 0.063222 | 0.063222 | 0.063222 | 0.0 | 6.75 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 2.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.09817 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 87 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 : 1312899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312899 -330.34908 -330.34908 51.707168 34.609012 -0.028999756 120.54149 -330.34908 0 1312900 -330.34908 -330.34908 -46.398285 -51.807265 -70.257646 -17.129946 -330.34908 0 1313000 -330.34941 -330.34941 -1.0984199 -1.4532037 0.051148263 -1.8932042 -330.34941 0 1313100 -330.34941 -330.34941 -0.013386104 -1.4142376 4.169613 -2.7955337 -330.34941 0 1313200 -330.34941 -330.34941 -0.1375159 -0.16213644 -0.13615968 -0.11425158 -330.34941 0 1313254 -330.34941 -330.34941 0.0015508874 0.0017826609 0.0014992004 0.001370801 -330.34941 0 Loop time of 0.350113 on 1 procs for 355 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 = -330.349076527 -330.349413936 -330.349413936 Force two-norm initial, final = 0.17038 1.26502e-05 Force max component initial, final = 0.149312 2.62355e-06 Final line search alpha, max atom move = 1 2.62355e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.274 | 0.274 | 0.274 | 0.0 | 78.26 Neigh | 0.019118 | 0.019118 | 0.019118 | 0.0 | 5.46 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 5.70 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.10 Other | | 0.03659 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1313254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313254 -330.319 -330.319 223.83578 36.580641 38.753606 596.17311 -330.319 0 1313300 -330.3217 -330.3217 18.800695 28.962745 4.7631235 22.676216 -330.3217 0 1313400 -330.32178 -330.32178 -0.048520575 -0.10869944 -0.68130938 0.64444709 -330.32178 0 1313500 -330.32178 -330.32178 -0.07903511 0.19054461 -0.04967313 -0.37797681 -330.32178 0 1313600 -330.32178 -330.32178 -0.025819936 -0.019045896 -0.034906818 -0.023507095 -330.32178 0 1313700 -330.32178 -330.32178 0.023470047 0.015808081 0.030391865 0.024210195 -330.32178 0 1313800 -330.32178 -330.32178 -0.00029385844 -0.00036403604 -0.0002567897 -0.00026074958 -330.32178 0 1313900 -330.32178 -330.32178 2.8162522e-06 -6.1843844e-06 9.3991152e-06 5.2340259e-06 -330.32178 0 1314000 -330.32178 -330.32178 -2.4980237e-08 -2.2793895e-08 -4.6463051e-08 -5.6837653e-09 -330.32178 0 1314051 -330.32178 -330.32178 1.4662376e-08 -1.8585191e-09 1.439776e-08 3.1447888e-08 -330.32178 0 Loop time of 0.743784 on 1 procs for 797 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 = -330.319003271 -330.321779123 -330.321779123 Force two-norm initial, final = 0.771632 6.01889e-11 Force max component initial, final = 0.738498 3.89498e-11 Final line search alpha, max atom move = 1 3.89498e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6345 | 0.6345 | 0.6345 | 0.0 | 85.31 Neigh | 0.024967 | 0.024967 | 0.024967 | 0.0 | 3.36 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06436 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 65 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 : 1314051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314051 -330.2688 -330.2688 301.21203 -9.1791877 61.293129 851.52214 -330.2688 0 1314100 -330.27389 -330.27389 9.088857 1.2417258 76.550182 -50.525337 -330.27389 0 1314200 -330.27402 -330.27402 0.10027441 2.983288 -2.4597037 -0.2227611 -330.27402 0 1314300 -330.27402 -330.27402 -0.82348044 -0.70152045 -0.9443727 -0.82454816 -330.27402 0 1314400 -330.27402 -330.27402 -0.18470335 -0.40941384 -0.050761844 -0.093934372 -330.27402 0 1314500 -330.27402 -330.27402 -0.24374873 -0.2783731 -0.19617552 -0.25669757 -330.27402 0 1314600 -330.27402 -330.27402 -0.0036324824 -0.002375028 -0.0091342469 0.00061182774 -330.27402 0 1314700 -330.27402 -330.27402 -0.00010023006 -0.00010814125 -0.00027614198 8.3593044e-05 -330.27402 0 1314800 -330.27402 -330.27402 5.1216373e-06 7.610528e-06 2.63839e-06 5.1159941e-06 -330.27402 0 1314841 -330.27402 -330.27402 2.9628385e-08 6.5158575e-08 6.6935856e-08 -4.3209275e-08 -330.27402 0 Loop time of 0.746677 on 1 procs for 790 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268804399 -330.274023614 -330.274023614 Force two-norm initial, final = 1.10046 1.28676e-10 Force max component initial, final = 1.05498 8.29453e-11 Final line search alpha, max atom move = 1 8.29453e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60431 | 0.60431 | 0.60431 | 0.0 | 80.93 Neigh | 0.049136 | 0.049136 | 0.049136 | 0.0 | 6.58 Comm | 0.029574 | 0.029574 | 0.029574 | 0.0 | 3.96 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.10 Other | | 0.06278 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314841 -330.20677 -330.20677 329.02159 -56.322219 75.21752 968.16947 -330.20677 0 1314900 -330.21312 -330.21312 -23.496124 -64.345056 35.48056 -41.623877 -330.21312 0 1315000 -330.21323 -330.21323 1.0805783 1.0661223 0.19678886 1.9788236 -330.21323 0 1315100 -330.21323 -330.21323 0.73969832 2.0363731 -0.52865551 0.71137739 -330.21323 0 1315200 -330.21323 -330.21323 0.27393161 0.20656229 0.29861713 0.31661542 -330.21323 0 1315300 -330.21323 -330.21323 0.13993229 0.079414682 0.087715467 0.25266672 -330.21323 0 1315400 -330.21323 -330.21323 0.0030404419 0.0036269975 0.0014961902 0.0039981381 -330.21323 0 1315500 -330.21323 -330.21323 5.1052987e-06 -2.5131722e-06 -7.4947607e-06 2.5323829e-05 -330.21323 0 1315600 -330.21323 -330.21323 -5.5028636e-07 -5.6496808e-07 -5.5873229e-07 -5.2715871e-07 -330.21323 0 1315662 -330.21323 -330.21323 -1.7974523e-09 -3.8474549e-09 -1.6616366e-09 1.1673454e-10 -330.21323 0 Loop time of 0.723948 on 1 procs for 821 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 = -330.20676526 -330.213226623 -330.213226623 Force two-norm initial, final = 1.25347 7.86717e-12 Force max component initial, final = 1.19975 4.77009e-12 Final line search alpha, max atom move = 1 4.77009e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59251 | 0.59251 | 0.59251 | 0.0 | 81.84 Neigh | 0.02539 | 0.02539 | 0.02539 | 0.0 | 3.51 Comm | 0.029233 | 0.029233 | 0.029233 | 0.0 | 4.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.07594 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1315662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315662 -330.13956 -330.13956 333.63641 -85.156788 84.262645 1001.8034 -330.13956 0 1315700 -330.146 -330.146 2.402846 31.27595 3.4193645 -27.486777 -330.146 0 1315800 -330.14623 -330.14623 -1.3402103 -7.4796443 -4.4231044 7.8821177 -330.14623 0 1315900 -330.14624 -330.14624 -0.10479492 -0.10456123 0.0051715759 -0.21499511 -330.14624 0 1316000 -330.14624 -330.14624 -0.13980583 -0.16900692 -0.23409461 -0.016315964 -330.14624 0 1316100 -330.14624 -330.14624 -0.14610124 -0.14216638 -0.095315211 -0.20082214 -330.14624 0 1316200 -330.14624 -330.14624 -0.022434338 -0.027733325 -0.02246527 -0.017104418 -330.14624 0 1316300 -330.14624 -330.14624 -0.0011789222 -0.00059400491 -0.0011424238 -0.0018003378 -330.14624 0 1316400 -330.14624 -330.14624 -8.9887849e-07 3.3194463e-05 -3.5657773e-05 -2.3332539e-07 -330.14624 0 1316500 -330.14624 -330.14624 -4.4057258e-08 -3.0200508e-08 -4.5378909e-08 -5.6592356e-08 -330.14624 0 1316537 -330.14624 -330.14624 8.5954184e-10 -5.1012677e-10 2.9095651e-11 3.0596567e-09 -330.14624 0 Loop time of 0.836755 on 1 procs for 875 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.139558195 -330.146239105 -330.146239105 Force two-norm initial, final = 1.29929 6.82971e-12 Force max component initial, final = 1.24171 3.79154e-12 Final line search alpha, max atom move = 1 3.79154e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69512 | 0.69512 | 0.69512 | 0.0 | 83.07 Neigh | 0.031396 | 0.031396 | 0.031396 | 0.0 | 3.75 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 2.65 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.0871 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1316537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316537 -330.07264 -330.07264 325.62302 -91.04148 89.504553 978.40597 -330.07264 0 1316600 -330.07871 -330.07871 -9.8186559 14.072505 -40.253854 -3.274619 -330.07871 0 1316700 -330.07882 -330.07882 2.6785034 2.7937808 2.7643765 2.4773528 -330.07882 0 1316800 -330.07882 -330.07882 -0.44962865 0.13410008 -0.97854121 -0.50444483 -330.07882 0 1316900 -330.07882 -330.07882 0.024939033 0.037868342 -0.32406752 0.36101628 -330.07882 0 1317000 -330.07882 -330.07882 -0.0030521324 -0.0020159878 -0.00067939659 -0.0064610127 -330.07882 0 1317100 -330.07882 -330.07882 -0.00016319712 -0.00018028808 -0.00017648869 -0.0001328146 -330.07882 0 1317172 -330.07882 -330.07882 -7.5331169e-06 -3.8691158e-05 -2.0602431e-05 3.6694238e-05 -330.07882 0 Loop time of 0.683619 on 1 procs for 635 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 = -330.072636348 -330.078816446 -330.078816446 Force two-norm initial, final = 1.26956 8.03011e-08 Force max component initial, final = 1.213 4.79906e-08 Final line search alpha, max atom move = 1 4.79906e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57127 | 0.57127 | 0.57127 | 0.0 | 83.57 Neigh | 0.032799 | 0.032799 | 0.032799 | 0.0 | 4.80 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 3.53 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.0548 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1317172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317172 -330.01027 -330.01027 308.78296 -76.991617 91.367228 911.97327 -330.01027 0 1317200 -330.01528 -330.01528 44.303493 47.169243 48.810135 36.931102 -330.01528 0 1317300 -330.0155 -330.0155 -4.7470039 -6.342538 -3.5721036 -4.3263702 -330.0155 0 1317400 -330.0155 -330.0155 -0.45961778 -0.080956184 -1.3857627 0.087865494 -330.0155 0 1317500 -330.0155 -330.0155 -0.078060991 0.01177987 -0.085556929 -0.16040592 -330.0155 0 1317600 -330.0155 -330.0155 -0.045471403 0.03760076 -0.044234485 -0.12978048 -330.0155 0 1317700 -330.0155 -330.0155 -0.0059839619 -0.01810181 -0.016109623 0.016259548 -330.0155 0 1317800 -330.0155 -330.0155 -0.0030475877 -0.0033690457 -0.0063578857 0.00058416841 -330.0155 0 1317900 -330.0155 -330.0155 -0.0022976173 -0.035942822 0.034236625 -0.0051866549 -330.0155 0 1318000 -330.0155 -330.0155 -4.7597859e-05 -0.00031553711 -0.000427355 0.00060009853 -330.0155 0 1318100 -330.0155 -330.0155 -3.2848358e-08 -1.3554937e-07 -7.542245e-09 4.4546541e-08 -330.0155 0 1318193 -330.0155 -330.0155 -5.977328e-10 2.0430932e-09 -1.14112e-10 -3.7221796e-09 -330.0155 0 Loop time of 1.07853 on 1 procs for 1021 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010267556 -330.015502234 -330.015502234 Force two-norm initial, final = 1.18245 9.56487e-12 Force max component initial, final = 1.1309 4.61504e-12 Final line search alpha, max atom move = 1 4.61504e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86816 | 0.86816 | 0.86816 | 0.0 | 80.49 Neigh | 0.075073 | 0.075073 | 0.075073 | 0.0 | 6.96 Comm | 0.040516 | 0.040516 | 0.040516 | 0.0 | 3.76 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.11 Other | | 0.09343 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318193 -329.95549 -329.95549 279.76285 -58.125776 87.473006 809.94131 -329.95549 0 1318200 -329.95828 -329.95828 -26.794956 -18.774128 14.684441 -76.295183 -329.95828 0 1318300 -329.95952 -329.95952 -5.31476 -15.456325 2.0660729 -2.5540278 -329.95952 0 1318400 -329.95954 -329.95954 0.097985048 0.17174617 0.062550796 0.059658178 -329.95954 0 1318500 -329.95954 -329.95954 -0.067617616 -0.0072363616 0.040427957 -0.23604444 -329.95954 0 1318600 -329.95954 -329.95954 0.00065583307 -0.03230119 0.014320935 0.019947754 -329.95954 0 1318700 -329.95954 -329.95954 -4.4214737e-07 -6.8635562e-05 -2.571321e-05 9.302233e-05 -329.95954 0 1318800 -329.95954 -329.95954 7.7059732e-08 5.2403349e-07 -1.4379816e-05 1.4086962e-05 -329.95954 0 1318802 -329.95954 -329.95954 1.9813337e-05 1.8465675e-05 2.299331e-05 1.7981025e-05 -329.95954 0 Loop time of 0.711413 on 1 procs for 609 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955488267 -329.959536315 -329.959536315 Force two-norm initial, final = 1.04912 4.38952e-08 Force max component initial, final = 1.00462 2.85256e-08 Final line search alpha, max atom move = 1 2.85256e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56318 | 0.56318 | 0.56318 | 0.0 | 79.16 Neigh | 0.06177 | 0.06177 | 0.06177 | 0.0 | 8.68 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 2.29 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.09 Other | | 0.06943 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1318802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318802 -329.9099 -329.9099 235.61363 -48.045741 75.561337 679.32529 -329.9099 0 1318900 -329.91269 -329.91269 -2.5327563 -8.4876185 2.755832 -1.8664825 -329.91269 0 1319000 -329.9127 -329.9127 0.13161733 0.15215083 0.26311734 -0.020416183 -329.9127 0 1319100 -329.9127 -329.9127 0.31282852 0.31269785 0.47768578 0.14810193 -329.9127 0 1319200 -329.9127 -329.9127 0.083007958 0.3333443 0.025138194 -0.10945862 -329.9127 0 1319300 -329.9127 -329.9127 0.00032014034 -0.011897581 0.016123074 -0.0032650717 -329.9127 0 1319400 -329.9127 -329.9127 -0.010109553 0.0013776539 -0.037400738 0.0056944257 -329.9127 0 1319500 -329.9127 -329.9127 0.0064953307 0.0047465407 0.0099762717 0.0047631798 -329.9127 0 1319600 -329.9127 -329.9127 -0.00023611322 -0.00011802997 -0.0003688492 -0.00022146049 -329.9127 0 1319700 -329.9127 -329.9127 -7.4587275e-09 -7.7394416e-08 8.0599221e-08 -2.5580988e-08 -329.9127 0 1319800 -329.9127 -329.9127 -3.9083002e-09 2.8022473e-09 -5.1623181e-09 -9.3648299e-09 -329.9127 0 1319840 -329.9127 -329.9127 -2.2341414e-09 -5.6957325e-09 1.3493025e-09 -2.3559943e-09 -329.9127 0 Loop time of 0.935824 on 1 procs for 1038 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 = -329.909899723 -329.912704668 -329.912704668 Force two-norm initial, final = 0.879433 8.54302e-12 Force max component initial, final = 0.842794 7.06843e-12 Final line search alpha, max atom move = 1 7.06843e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79667 | 0.79667 | 0.79667 | 0.0 | 85.13 Neigh | 0.031092 | 0.031092 | 0.031092 | 0.0 | 3.32 Comm | 0.03295 | 0.03295 | 0.03295 | 0.0 | 3.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.074 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 89 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 : 1319840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319840 -329.87405 -329.87405 184.66898 -36.786813 58.475768 532.318 -329.87405 0 1319900 -329.87572 -329.87572 -23.428022 -16.976851 -44.550323 -8.7568915 -329.87572 0 1320000 -329.87575 -329.87575 0.06519649 0.2254858 0.19468129 -0.22457762 -329.87575 0 1320100 -329.87575 -329.87575 -0.7365616 -0.64012186 -0.53039692 -1.039166 -329.87575 0 1320200 -329.87575 -329.87575 -0.0034114323 0.014870365 -0.013813636 -0.011291025 -329.87575 0 1320300 -329.87575 -329.87575 0.010897085 0.011990576 0.0098456158 0.010855064 -329.87575 0 1320400 -329.87575 -329.87575 6.2501089e-06 7.014834e-06 5.4713441e-06 6.2641487e-06 -329.87575 0 1320456 -329.87575 -329.87575 2.1766728e-06 3.4729293e-06 5.5350742e-06 -2.4779851e-06 -329.87575 0 Loop time of 0.601345 on 1 procs for 616 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874047268 -329.875750407 -329.875750407 Force two-norm initial, final = 0.688386 8.6961e-09 Force max component initial, final = 0.660541 6.86934e-09 Final line search alpha, max atom move = 1 6.86934e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47531 | 0.47531 | 0.47531 | 0.0 | 79.04 Neigh | 0.021863 | 0.021863 | 0.021863 | 0.0 | 3.64 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 4.28 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.10 Other | | 0.07768 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1320456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320456 -329.8484 -329.8484 135.70061 -12.543226 40.625051 379.02001 -329.8484 0 1320500 -329.84921 -329.84921 -3.9576019 -5.1968856 -7.0608903 0.38497024 -329.84921 0 1320600 -329.84925 -329.84925 0.61536724 0.47774797 0.47516897 0.89318478 -329.84925 0 1320700 -329.84925 -329.84925 -0.2582327 2.0677401 -2.1177854 -0.72465279 -329.84925 0 1320800 -329.84925 -329.84925 0.0094626777 -0.0026915972 -0.01980104 0.050880671 -329.84925 0 1320814 -329.84925 -329.84925 0.10191596 0.13930715 0.088147839 0.078292885 -329.84925 0 Loop time of 0.36702 on 1 procs for 358 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 = -329.848395178 -329.849252431 -329.849252431 Force two-norm initial, final = 0.488775 0.000238761 Force max component initial, final = 0.47039 0.000172916 Final line search alpha, max atom move = 1 0.000172916 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3082 | 0.3082 | 0.3082 | 0.0 | 83.97 Neigh | 0.021915 | 0.021915 | 0.021915 | 0.0 | 5.97 Comm | 0.0096469 | 0.0096469 | 0.0096469 | 0.0 | 2.63 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.10 Other | | 0.02683 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1320814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320814 -329.83371 -329.83371 83.961275 8.91248 23.470938 219.50041 -329.83371 0 1320900 -329.83399 -329.83399 -0.2129516 0.033691775 -0.047376816 -0.62516976 -329.83399 0 1321000 -329.834 -329.834 0.83015158 0.23092084 1.5877342 0.67179973 -329.834 0 1321100 -329.834 -329.834 0.20829355 0.30253693 0.14009066 0.18225307 -329.834 0 1321200 -329.834 -329.834 -0.14102008 0.19076791 0.14450963 -0.75833779 -329.834 0 1321300 -329.834 -329.834 -0.00024965258 -0.00082057524 -0.0016071836 0.0016788011 -329.834 0 1321400 -329.834 -329.834 -8.5047851e-05 -0.00011147835 -8.4319667e-05 -5.9345536e-05 -329.834 0 1321500 -329.834 -329.834 2.1028585e-07 2.4037228e-07 1.7978583e-07 2.1069943e-07 -329.834 0 1321600 -329.834 -329.834 -2.0418316e-09 -9.2378218e-09 -1.5662108e-09 4.6785378e-09 -329.834 0 1321700 -329.834 -329.834 -8.5101522e-09 -1.5525015e-08 -2.2347446e-08 1.2342004e-08 -329.834 0 1321732 -329.834 -329.834 4.5226235e-09 4.5519597e-09 8.5293789e-09 4.8653198e-10 -329.834 0 Loop time of 0.800847 on 1 procs for 918 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.833707281 -329.833995941 -329.833995941 Force two-norm initial, final = 0.282907 1.27275e-11 Force max component initial, final = 0.272448 1.05877e-11 Final line search alpha, max atom move = 1 1.05877e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68112 | 0.68112 | 0.68112 | 0.0 | 85.05 Neigh | 0.015024 | 0.015024 | 0.015024 | 0.0 | 1.88 Comm | 0.029111 | 0.029111 | 0.029111 | 0.0 | 3.64 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.11 Other | | 0.07458 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1321732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321732 -329.83056 -329.83056 20.881494 4.8872257 6.2174819 51.539775 -329.83056 0 1321800 -329.83059 -329.83059 -1.3123199 -1.2445097 -3.4353296 0.74287954 -329.83059 0 1321900 -329.83059 -329.83059 0.89566047 0.95200944 0.40945385 1.3255181 -329.83059 0 1322000 -329.83059 -329.83059 -0.090773499 0.50139816 0.035338662 -0.80905732 -329.83059 0 1322100 -329.83059 -329.83059 -0.66179435 -0.55206484 -0.86119633 -0.57212187 -329.83059 0 1322200 -329.83059 -329.83059 0.00046220431 0.00047363777 0.00044097475 0.00047200042 -329.83059 0 1322300 -329.83059 -329.83059 2.4222974e-06 6.8856568e-06 6.3171814e-06 -5.935946e-06 -329.83059 0 1322400 -329.83059 -329.83059 -3.4061955e-08 -1.452609e-07 6.7689926e-08 -2.4614894e-08 -329.83059 0 1322500 -329.83059 -329.83059 3.1136049e-08 2.6853167e-08 -2.0852495e-08 8.7407474e-08 -329.83059 0 1322519 -329.83059 -329.83059 -9.060433e-09 8.5187923e-09 -1.435168e-08 -2.1348412e-08 -329.83059 0 Loop time of 0.754728 on 1 procs for 787 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.830560963 -329.830587177 -329.830587177 Force two-norm initial, final = 0.0678088 3.55889e-11 Force max component initial, final = 0.0639768 2.64999e-11 Final line search alpha, max atom move = 1 2.64999e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66481 | 0.66481 | 0.66481 | 0.0 | 88.09 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 0.76 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 2.47 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.11 Other | | 0.06462 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1322519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322519 -329.83896 -329.83896 -44.86242 -7.8675256 -10.926883 -115.79285 -329.83896 0 1322600 -329.83907 -329.83907 1.3279564 -0.81454508 0.82728941 3.9711249 -329.83907 0 1322700 -329.83908 -329.83908 -0.016671432 -0.099246315 -0.11919864 0.16843066 -329.83908 0 1322800 -329.83908 -329.83908 0.33162109 0.36250433 0.32423683 0.30812212 -329.83908 0 1322900 -329.83908 -329.83908 0.014420488 0.0090382021 -0.054596396 0.088819657 -329.83908 0 1323000 -329.83908 -329.83908 0.0084238977 0.0036816317 0.01144822 0.010141841 -329.83908 0 1323100 -329.83908 -329.83908 6.4692305e-05 -8.7885682e-05 -0.00055344698 0.00083540958 -329.83908 0 1323200 -329.83908 -329.83908 0.00043598651 8.704981e-05 0.00051900996 0.00070189976 -329.83908 0 1323300 -329.83908 -329.83908 1.4779657e-07 1.0653776e-07 -1.7900165e-07 5.1585359e-07 -329.83908 0 1323400 -329.83908 -329.83908 -1.7952582e-09 -1.0078623e-09 -6.9993882e-10 -3.6779734e-09 -329.83908 0 1323432 -329.83908 -329.83908 -6.736409e-09 -6.5152508e-09 -6.4541413e-09 -7.239835e-09 -329.83908 0 Loop time of 0.839579 on 1 procs for 913 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838964005 -329.839075198 -329.839075198 Force two-norm initial, final = 0.151409 1.57946e-11 Force max component initial, final = 0.143738 8.98706e-12 Final line search alpha, max atom move = 1 8.98706e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71496 | 0.71496 | 0.71496 | 0.0 | 85.16 Neigh | 0.016486 | 0.016486 | 0.016486 | 0.0 | 1.96 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 3.52 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.07757 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1323432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323432 -329.85841 -329.85841 -99.420911 1.0065811 -27.709831 -271.55948 -329.85841 0 1323500 -329.85892 -329.85892 -5.4135287 -6.7939829 1.0815513 -10.528155 -329.85892 0 1323600 -329.85892 -329.85892 1.0894046 0.097439445 0.12364509 3.0471294 -329.85892 0 1323700 -329.85892 -329.85892 0.5806201 0.74497089 1.2304517 -0.2335623 -329.85892 0 1323800 -329.85892 -329.85892 0.71158317 -1.3393214 2.2466428 1.2274281 -329.85892 0 1323900 -329.85892 -329.85892 0.027038684 0.16827026 -0.0074413314 -0.07971288 -329.85892 0 1324000 -329.85892 -329.85892 0.017269777 0.0092245648 0.026981143 0.015603621 -329.85892 0 1324100 -329.85892 -329.85892 0.0029447301 -0.0027724719 0.0097730168 0.0018336454 -329.85892 0 1324200 -329.85892 -329.85892 -0.00018229431 -0.00013650257 -0.0001343662 -0.00027601414 -329.85892 0 1324300 -329.85892 -329.85892 -6.0120808e-07 5.9170226e-07 -1.7971211e-06 -5.9820543e-07 -329.85892 0 1324371 -329.85892 -329.85892 2.6465966e-10 1.5995934e-09 4.4001023e-09 -5.2057167e-09 -329.85892 0 Loop time of 0.832573 on 1 procs for 939 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 = -329.858411701 -329.858924987 -329.858924987 Force two-norm initial, final = 0.351534 1.10823e-11 Force max component initial, final = 0.337082 6.46189e-12 Final line search alpha, max atom move = 1 6.46189e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70732 | 0.70732 | 0.70732 | 0.0 | 84.96 Neigh | 0.018059 | 0.018059 | 0.018059 | 0.0 | 2.17 Comm | 0.030361 | 0.030361 | 0.030361 | 0.0 | 3.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.11 Other | | 0.07572 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1324371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324371 -329.88813 -329.88813 -146.44144 22.732743 -44.705263 -417.35179 -329.88813 0 1324400 -329.88926 -329.88926 0.36562499 -16.426914 0.54568177 16.978107 -329.88926 0 1324500 -329.88932 -329.88932 2.7366178 2.3045445 2.725774 3.1795348 -329.88932 0 1324600 -329.88932 -329.88932 1.3178616 1.3423663 1.4485556 1.1626628 -329.88932 0 1324700 -329.88932 -329.88932 0.0029391376 0.0024269492 0.0030015715 0.003388892 -329.88932 0 1324800 -329.88932 -329.88932 -1.7907736e-05 -0.00027283712 0.00023792939 -1.8815479e-05 -329.88932 0 1324900 -329.88932 -329.88932 -2.717659e-06 -3.9224147e-06 -3.546761e-06 -6.8380139e-07 -329.88932 0 1324940 -329.88932 -329.88932 -5.5781363e-08 -1.3956711e-07 8.9785177e-08 -1.1756216e-07 -329.88932 0 Loop time of 0.532147 on 1 procs for 569 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888132875 -329.889320214 -329.889320214 Force two-norm initial, final = 0.540256 2.55036e-10 Force max component initial, final = 0.518006 1.73196e-10 Final line search alpha, max atom move = 1 1.73196e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4401 | 0.4401 | 0.4401 | 0.0 | 82.70 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 5.26 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 2.63 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.10 Other | | 0.04938 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1324940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324940 -329.92759 -329.92759 -195.83944 33.234293 -61.686919 -559.06568 -329.92759 0 1325000 -329.92966 -329.92966 -17.083446 -43.596416 -19.415593 11.76167 -329.92966 0 1325100 -329.92972 -329.92972 -2.4630829 -2.7661779 -0.74635062 -3.87672 -329.92972 0 1325200 -329.92972 -329.92972 -0.9625575 -0.44626305 -0.43597875 -2.0054307 -329.92972 0 1325300 -329.92973 -329.92973 -0.25967138 0.097242506 0.3211099 -1.1973665 -329.92973 0 1325400 -329.92973 -329.92973 0.0022585937 0.0037226601 -0.0033300174 0.0063831384 -329.92973 0 1325500 -329.92973 -329.92973 0.00060387007 5.1285403e-05 0.00048418514 0.0012761397 -329.92973 0 1325506 -329.92973 -329.92973 0.00024046386 0.00020905327 0.00035169995 0.00016063837 -329.92973 0 Loop time of 0.525133 on 1 procs for 566 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 = -329.927590331 -329.929725453 -329.929725453 Force two-norm initial, final = 0.723373 6.2434e-07 Force max component initial, final = 0.693807 4.36392e-07 Final line search alpha, max atom move = 1 4.36392e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42941 | 0.42941 | 0.42941 | 0.0 | 81.77 Neigh | 0.038769 | 0.038769 | 0.038769 | 0.0 | 7.38 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04128 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 89 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 : 1325506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325506 -329.97662 -329.97662 -244.96825 33.584057 -75.571998 -692.91681 -329.97662 0 1325600 -329.97993 -329.97993 10.295012 -11.783534 17.678192 24.990378 -329.97993 0 1325700 -329.97994 -329.97994 -0.49369704 -0.95214806 0.0032291493 -0.5321722 -329.97994 0 1325800 -329.97994 -329.97994 -0.064814393 0.43605438 -0.15235699 -0.47814057 -329.97994 0 1325900 -329.97994 -329.97994 0.0056230196 -0.032288793 -0.0013002611 0.050458113 -329.97994 0 1326000 -329.97994 -329.97994 0.012911252 0.010002135 0.015137131 0.013594489 -329.97994 0 1326062 -329.97994 -329.97994 0.00014419577 0.00014222528 0.00016769319 0.00012266885 -329.97994 0 Loop time of 0.547622 on 1 procs for 556 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976623282 -329.979939459 -329.979939459 Force two-norm initial, final = 0.895292 3.51782e-07 Force max component initial, final = 0.859767 2.08029e-07 Final line search alpha, max atom move = 1 2.08029e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45576 | 0.45576 | 0.45576 | 0.0 | 83.23 Neigh | 0.034822 | 0.034822 | 0.034822 | 0.0 | 6.36 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 2.63 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04205 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 95 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 : 1326062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326062 -330.03472 -330.03472 -280.96458 42.74405 -81.9527 -803.6851 -330.03472 0 1326100 -330.03911 -330.03911 27.421915 30.743217 24.43437 27.088157 -330.03911 0 1326200 -330.03926 -330.03926 1.1741657 5.3445959 -3.1798208 1.3577221 -330.03926 0 1326300 -330.03926 -330.03926 0.44377056 -1.3469906 1.1526579 1.5256444 -330.03926 0 1326400 -330.03927 -330.03927 0.81489324 -0.70769035 -0.13747947 3.2898495 -330.03927 0 1326500 -330.03927 -330.03927 0.1063873 0.12554043 0.15718395 0.036437525 -330.03927 0 1326600 -330.03927 -330.03927 0.0019485242 -0.0066921903 -0.0032385213 0.015776284 -330.03927 0 1326615 -330.03927 -330.03927 -0.035231907 -0.059227766 -0.02623788 -0.020230073 -330.03927 0 Loop time of 0.518796 on 1 procs for 553 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 = -330.034715535 -330.039265762 -330.039265762 Force two-norm initial, final = 1.03755 8.77928e-05 Force max component initial, final = 0.996988 7.34439e-05 Final line search alpha, max atom move = 1 7.34439e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40731 | 0.40731 | 0.40731 | 0.0 | 78.51 Neigh | 0.04735 | 0.04735 | 0.04735 | 0.0 | 9.13 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 4.46 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.10 Other | | 0.04037 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326615 -330.09998 -330.09998 -297.70883 61.843469 -80.816392 -874.15356 -330.09998 0 1326700 -330.10549 -330.10549 -4.9928998 -28.709315 10.896712 2.8339031 -330.10549 0 1326800 -330.10555 -330.10555 -0.2532106 -0.076600383 -1.2181338 0.5351024 -330.10555 0 1326900 -330.10555 -330.10555 0.67411845 1.1491554 0.29615603 0.57704394 -330.10555 0 1327000 -330.10556 -330.10556 -0.05356693 0.001443739 -0.045706379 -0.11643815 -330.10556 0 1327100 -330.10556 -330.10556 -0.0016673273 0.036270815 -0.07612656 0.034853763 -330.10556 0 1327200 -330.10556 -330.10556 -2.3287082e-05 0.00022472134 0.00085812416 -0.0011527068 -330.10556 0 1327300 -330.10556 -330.10556 -1.1375309e-05 -7.2981972e-06 -1.4613855e-05 -1.2213874e-05 -330.10556 0 1327400 -330.10556 -330.10556 -2.0786281e-09 -1.1228173e-08 -1.5896071e-09 6.5818964e-09 -330.10556 0 1327415 -330.10556 -330.10556 1.9783605e-08 2.7187686e-08 7.8477537e-09 2.4315375e-08 -330.10556 0 Loop time of 0.743249 on 1 procs for 800 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.099984262 -330.105555336 -330.105555336 Force two-norm initial, final = 1.12907 5.13241e-11 Force max component initial, final = 1.08413 3.37028e-11 Final line search alpha, max atom move = 1 3.37028e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63414 | 0.63414 | 0.63414 | 0.0 | 85.32 Neigh | 0.033935 | 0.033935 | 0.033935 | 0.0 | 4.57 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 2.61 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05492 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1327415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327415 -330.16875 -330.16875 -297.88147 74.889779 -75.781346 -892.75284 -330.16875 0 1327500 -330.17484 -330.17484 -1.1848469 0.34128434 -0.28994154 -3.6058834 -330.17484 0 1327600 -330.17489 -330.17489 -4.3824058 -3.3271655 -11.079431 1.2593789 -330.17489 0 1327700 -330.17489 -330.17489 0.49014855 -0.16977134 0.67870015 0.96151683 -330.17489 0 1327800 -330.17489 -330.17489 0.095065188 0.090793388 0.11462612 0.079776051 -330.17489 0 1327900 -330.17489 -330.17489 0.00040902474 0.0021379029 -0.00089093542 -1.9893216e-05 -330.17489 0 1328000 -330.17489 -330.17489 8.9125825e-05 -1.8419057e-05 0.00029457041 -8.7738752e-06 -330.17489 0 1328080 -330.17489 -330.17489 9.1354733e-07 5.4340619e-07 1.2204723e-06 9.7676344e-07 -330.17489 0 Loop time of 0.640542 on 1 procs for 665 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16875357 -330.174886704 -330.174886704 Force two-norm initial, final = 1.15481 2.18238e-09 Force max component initial, final = 1.10691 1.51291e-09 Final line search alpha, max atom move = 1 1.51291e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52468 | 0.52468 | 0.52468 | 0.0 | 81.91 Neigh | 0.047533 | 0.047533 | 0.047533 | 0.0 | 7.42 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 2.77 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.04985 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1328080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328080 -330.23565 -330.23565 -283.60549 71.482549 -68.833834 -853.46517 -330.23565 0 1328100 -330.2412 -330.2412 -6.0167493 -18.459306 3.352751 -2.9436932 -330.2412 0 1328200 -330.24167 -330.24167 13.076139 4.2906005 17.614615 17.323203 -330.24167 0 1328300 -330.24168 -330.24168 0.50557918 0.69564573 0.049130336 0.77196147 -330.24168 0 1328400 -330.24168 -330.24168 0.001206692 0.0056032009 -0.0017470328 -0.00023609222 -330.24168 0 1328500 -330.24168 -330.24168 -2.3484248e-06 -1.024312e-05 -4.9338221e-06 8.1316672e-06 -330.24168 0 1328547 -330.24168 -330.24168 3.1759532e-06 3.1800982e-06 3.1018566e-06 3.2459048e-06 -330.24168 0 Loop time of 0.446283 on 1 procs for 467 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235650538 -330.241678102 -330.241678102 Force two-norm initial, final = 1.10548 8.79295e-09 Force max component initial, final = 1.05793 4.02449e-09 Final line search alpha, max atom move = 1 4.02449e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34908 | 0.34908 | 0.34908 | 0.0 | 78.22 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 6.19 Comm | 0.022461 | 0.022461 | 0.022461 | 0.0 | 5.03 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.10 Other | | 0.04658 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1328547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328547 -330.29387 -330.29387 -251.93608 51.206503 -59.593408 -747.42134 -330.29387 0 1328600 -330.29879 -330.29879 14.967371 2.8235962 33.426913 8.6516054 -330.29879 0 1328700 -330.29893 -330.29893 -3.9371595 3.4214842 -7.4290876 -7.803875 -330.29893 0 1328800 -330.29894 -330.29894 -0.56680171 0.33302813 -0.91071235 -1.1227209 -330.29894 0 1328900 -330.29894 -330.29894 1.1301081 0.61132786 1.0033631 1.7756333 -330.29894 0 1329000 -330.29894 -330.29894 0.27513456 0.2615654 0.68242836 -0.11859008 -330.29894 0 1329100 -330.29894 -330.29894 0.38297281 0.073063136 0.46635966 0.60949564 -330.29894 0 1329200 -330.29894 -330.29894 0.20468583 0.28709727 0.2340245 0.092935708 -330.29894 0 1329300 -330.29894 -330.29894 -0.095442581 0.075159326 -0.073427442 -0.28805963 -330.29894 0 1329400 -330.29894 -330.29894 -0.002890809 0.0046611549 -0.0047107723 -0.0086228097 -330.29894 0 1329500 -330.29894 -330.29894 -1.9978773e-05 4.1158727e-05 -9.0324369e-06 -9.2062609e-05 -330.29894 0 1329532 -330.29894 -330.29894 -2.6090009e-05 -3.3265106e-05 -1.5196447e-06 -4.3485276e-05 -330.29894 0 Loop time of 0.880125 on 1 procs for 985 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 = -330.293868668 -330.298936172 -330.298936172 Force two-norm initial, final = 0.968722 6.89052e-08 Force max component initial, final = 0.926263 5.39025e-08 Final line search alpha, max atom move = 1 5.39025e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7173 | 0.7173 | 0.7173 | 0.0 | 81.50 Neigh | 0.03731 | 0.03731 | 0.03731 | 0.0 | 4.24 Comm | 0.033309 | 0.033309 | 0.033309 | 0.0 | 3.78 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.09113 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1329532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329532 -330.3358 -330.3358 -191.94775 21.551416 -46.2114 -551.18327 -330.3358 0 1329600 -330.33887 -330.33887 9.297793 9.0887512 7.0909544 11.713673 -330.33887 0 1329700 -330.33895 -330.33895 -0.4656241 -2.5969751 -0.63092771 1.8310305 -330.33895 0 1329800 -330.33895 -330.33895 0.076161582 0.11665121 -0.12529598 0.23712951 -330.33895 0 1329900 -330.33895 -330.33895 0.0059340349 -0.16906227 0.08114296 0.10572141 -330.33895 0 1330000 -330.33895 -330.33895 0.00047944821 0.00033473062 -0.011443914 0.012547528 -330.33895 0 1330100 -330.33895 -330.33895 -2.9141093e-05 -8.3951739e-05 4.52245e-05 -4.869604e-05 -330.33895 0 1330200 -330.33895 -330.33895 6.455555e-07 2.4744224e-06 -3.825994e-07 -1.5515646e-07 -330.33895 0 1330300 -330.33895 -330.33895 2.8108404e-07 1.4757983e-07 5.8449875e-07 1.1117354e-07 -330.33895 0 1330362 -330.33895 -330.33895 -1.1815266e-08 -9.7195449e-09 -1.6302323e-08 -9.4239306e-09 -330.33895 0 Loop time of 0.803418 on 1 procs for 830 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 = -330.335804903 -330.338952157 -330.338952157 Force two-norm initial, final = 0.715053 3.10309e-11 Force max component initial, final = 0.682922 2.01956e-11 Final line search alpha, max atom move = 1 2.01956e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65725 | 0.65725 | 0.65725 | 0.0 | 81.81 Neigh | 0.041615 | 0.041615 | 0.041615 | 0.0 | 5.18 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.09 Other | | 0.0832 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330362 -330.35467 -330.35467 -84.580125 1.8705828 -23.978523 -231.63244 -330.35467 0 1330400 -330.35538 -330.35538 4.7313796 -7.4942478 10.251896 11.43649 -330.35538 0 1330500 -330.35542 -330.35542 2.3502899 7.6363627 6.0898603 -6.6753531 -330.35542 0 1330600 -330.35543 -330.35543 -2.6093827 -3.4966361 0.037545316 -4.3690574 -330.35543 0 1330700 -330.35543 -330.35543 0.52236049 -1.0173172 -0.66533553 3.2497342 -330.35543 0 1330800 -330.35543 -330.35543 -0.041576894 0.0079945059 -0.13071431 -0.0020108746 -330.35543 0 1330900 -330.35543 -330.35543 -0.044962112 -0.11922106 -0.007823556 -0.0078417181 -330.35543 0 1331000 -330.35543 -330.35543 -0.071680606 -0.16485539 -0.16091773 0.1107313 -330.35543 0 1331100 -330.35543 -330.35543 -0.0052181892 -0.0037322168 -0.0038571472 -0.0080652036 -330.35543 0 1331200 -330.35543 -330.35543 -0.00069936544 -0.00079482219 -0.00059552476 -0.00070774936 -330.35543 0 1331300 -330.35543 -330.35543 -2.2522529e-07 -1.0877902e-05 1.8129934e-05 -7.9277078e-06 -330.35543 0 1331400 -330.35543 -330.35543 1.4401526e-08 3.1708487e-08 7.4138746e-09 4.0822164e-09 -330.35543 0 1331464 -330.35543 -330.35543 -1.5933435e-10 -5.5205978e-09 8.5535205e-10 4.1872427e-09 -330.35543 0 Loop time of 1.00925 on 1 procs for 1102 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354668004 -330.355432651 -330.355432651 Force two-norm initial, final = 0.304287 1.42334e-11 Force max component initial, final = 0.286944 6.83765e-12 Final line search alpha, max atom move = 1 6.83765e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84908 | 0.84908 | 0.84908 | 0.0 | 84.13 Neigh | 0.046504 | 0.046504 | 0.046504 | 0.0 | 4.61 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 2.66 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.08571 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331464 -330.34574 -330.34574 101.78573 19.286671 17.217909 268.85261 -330.34574 0 1331500 -330.34645 -330.34645 -4.1973111 6.4953298 -14.978 -4.1092627 -330.34645 0 1331600 -330.34648 -330.34648 -5.0830952 -2.3685822 -8.6068239 -4.2738794 -330.34648 0 1331700 -330.34649 -330.34649 -2.6407821 -2.0473881 -4.7181662 -1.1567919 -330.34649 0 1331800 -330.3465 -330.3465 0.19115874 -0.14311317 0.67461227 0.04197711 -330.3465 0 1331900 -330.3465 -330.3465 0.0001694265 0.013842247 0.0034475731 -0.016781541 -330.3465 0 1332000 -330.3465 -330.3465 2.7518072e-05 3.9798707e-06 0.00011716252 -3.8588174e-05 -330.3465 0 1332028 -330.3465 -330.3465 3.5179851e-06 4.3528405e-06 1.9403048e-06 4.26081e-06 -330.3465 0 Loop time of 0.51668 on 1 procs for 564 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345735228 -330.346497571 -330.346497571 Force two-norm initial, final = 0.351541 8.94627e-09 Force max component initial, final = 0.333022 5.39256e-09 Final line search alpha, max atom move = 1 5.39256e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 83.62 Neigh | 0.026024 | 0.026024 | 0.026024 | 0.0 | 5.04 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 2.85 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.04327 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1332028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332028 -330.31044 -330.31044 242.67405 4.0017671 54.317222 669.70315 -330.31044 0 1332100 -330.31379 -330.31379 1.5837541 7.1492425 -3.3565153 0.95853513 -330.31379 0 1332200 -330.31384 -330.31384 0.84220496 1.3535497 0.38985502 0.78321019 -330.31384 0 1332300 -330.31384 -330.31384 0.66317025 0.29919289 1.034278 0.65603988 -330.31384 0 1332400 -330.31384 -330.31384 -0.32356236 0.26983942 -0.07391405 -1.1666125 -330.31384 0 1332500 -330.31385 -330.31385 -0.47751795 -0.36678636 -0.49900415 -0.56676334 -330.31385 0 1332600 -330.31385 -330.31385 -0.16694322 -0.027986497 -0.10015286 -0.3726903 -330.31385 0 1332700 -330.31385 -330.31385 0.01923919 0.025182933 0.089834576 -0.057299941 -330.31385 0 1332756 -330.31385 -330.31385 0.013022029 0.02154888 0.0041881589 0.013329048 -330.31385 0 Loop time of 0.694452 on 1 procs for 728 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.310442696 -330.313845177 -330.313845177 Force two-norm initial, final = 0.866149 4.19551e-05 Force max component initial, final = 0.829615 2.67039e-05 Final line search alpha, max atom move = 1 2.67039e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56091 | 0.56091 | 0.56091 | 0.0 | 80.77 Neigh | 0.046072 | 0.046072 | 0.046072 | 0.0 | 6.63 Comm | 0.017774 | 0.017774 | 0.017774 | 0.0 | 2.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.06891 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1332756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332756 -330.25785 -330.25785 301.43116 -40.772658 76.582187 868.48395 -330.25785 0 1332800 -330.26309 -330.26309 -3.2851699 -2.4639071 -9.3399822 1.9483796 -330.26309 0 1332900 -330.26322 -330.26322 2.3591539 3.6263376 2.3585517 1.0925725 -330.26322 0 1333000 -330.26323 -330.26323 0.43313104 -0.98078144 0.34888831 1.9312862 -330.26323 0 1333100 -330.26323 -330.26323 0.1457909 0.50943978 0.53512577 -0.60719286 -330.26323 0 1333197 -330.26323 -330.26323 5.1199463e-05 -0.0010354291 0.00040373415 0.00078529334 -330.26323 0 Loop time of 0.433691 on 1 procs for 441 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 = -330.25784749 -330.263229226 -330.263229226 Force two-norm initial, final = 1.125 9.85675e-06 Force max component initial, final = 1.07605 1.89079e-06 Final line search alpha, max atom move = 1 1.89079e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33401 | 0.33401 | 0.33401 | 0.0 | 77.02 Neigh | 0.054648 | 0.054648 | 0.054648 | 0.0 | 12.60 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 2.95 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.10 Other | | 0.03174 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333197 -330.19557 -330.19557 322.23265 -77.65893 90.42659 953.93028 -330.19557 0 1333200 -330.19647 -330.19647 497.28516 423.65498 327.85802 740.34246 -330.19647 0 1333300 -330.2018 -330.2018 -9.2388533 -4.1234695 -17.842967 -5.7501237 -330.2018 0 1333400 -330.20181 -330.20181 -1.2820872 0.037762984 -3.6226995 -0.26132508 -330.20181 0 1333500 -330.20181 -330.20181 1.4225594 2.2756674 0.19882763 1.7931832 -330.20181 0 1333600 -330.20181 -330.20181 -0.042546792 -0.065213042 -0.028078718 -0.034348615 -330.20181 0 1333700 -330.20181 -330.20181 -0.043519217 -0.045595822 -0.021857397 -0.063104434 -330.20181 0 1333800 -330.20181 -330.20181 -0.00065972326 0.00083489003 -0.00094976942 -0.0018642904 -330.20181 0 1333900 -330.20181 -330.20181 -7.2375668e-05 -0.0019390573 0.0010801008 0.00064182948 -330.20181 0 1333997 -330.20181 -330.20181 4.6161125e-08 3.3358006e-08 6.7507956e-09 9.8374573e-08 -330.20181 0 Loop time of 0.697144 on 1 procs for 800 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 = -330.195571346 -330.201812142 -330.201812142 Force two-norm initial, final = 1.23861 1.73192e-10 Force max component initial, final = 1.18216 1.21884e-10 Final line search alpha, max atom move = 1 1.21884e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59196 | 0.59196 | 0.59196 | 0.0 | 84.91 Neigh | 0.022342 | 0.022342 | 0.022342 | 0.0 | 3.20 Comm | 0.018712 | 0.018712 | 0.018712 | 0.0 | 2.68 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.06328 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 65 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 : 1333997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333997 -330.12991 -330.12991 322.67568 -95.713952 97.587197 966.15378 -330.12991 0 1334000 -330.13082 -330.13082 486.68257 413.00042 313.48138 733.56591 -330.13082 0 1334100 -330.13609 -330.13609 -3.7720578 -11.528371 16.689651 -16.477453 -330.13609 0 1334200 -330.1361 -330.1361 0.026677559 0.41735248 0.23756061 -0.57488042 -330.1361 0 1334300 -330.1361 -330.1361 0.37162463 0.39777326 0.5549439 0.16215674 -330.1361 0 1334400 -330.1361 -330.1361 0.25319965 0.21843404 0.30624578 0.23491914 -330.1361 0 1334500 -330.1361 -330.1361 0.010511869 0.023004413 -0.00037208602 0.0089032804 -330.1361 0 1334600 -330.1361 -330.1361 0.025550626 0.052249982 0.0092368919 0.015165003 -330.1361 0 1334619 -330.1361 -330.1361 -0.0029046999 -0.0041209851 -0.0021066679 -0.0024864467 -330.1361 0 Loop time of 0.615807 on 1 procs for 622 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.129905016 -330.136098375 -330.136098375 Force two-norm initial, final = 1.25627 7.4053e-06 Force max component initial, final = 1.19757 5.11054e-06 Final line search alpha, max atom move = 1 5.11054e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52319 | 0.52319 | 0.52319 | 0.0 | 84.96 Neigh | 0.027885 | 0.027885 | 0.027885 | 0.0 | 4.53 Comm | 0.015342 | 0.015342 | 0.015342 | 0.0 | 2.49 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.04865 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1334619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334619 -330.1791 -330.1791 -195.56295 -45.351882 -3.1881469 -538.14881 -330.1791 0 1334700 -330.18128 -330.18128 -2.5772883 -1.9336949 -1.6274301 -4.1707399 -330.18128 0 1334800 -330.1813 -330.1813 -0.032079093 0.10517448 -0.099801542 -0.10161022 -330.1813 0 1334900 -330.1813 -330.1813 -0.10000822 -0.81521357 0.33834517 0.17684373 -330.1813 0 1335000 -330.1813 -330.1813 0.046899763 -0.13930149 0.043525395 0.23647539 -330.1813 0 1335100 -330.1813 -330.1813 0.0028543048 -0.0056487283 0.02272116 -0.0085095168 -330.1813 0 1335200 -330.1813 -330.1813 0.022689156 0.044951191 -0.0059756293 0.029091906 -330.1813 0 1335300 -330.1813 -330.1813 -0.053536233 -0.069313851 -0.059174267 -0.03212058 -330.1813 0 1335400 -330.1813 -330.1813 -0.00011368183 -0.00056243459 -0.000424767 0.0006461561 -330.1813 0 1335428 -330.1813 -330.1813 -1.0290927e-05 -2.9145692e-05 -3.4085973e-05 3.2358884e-05 -330.1813 0 Loop time of 0.696467 on 1 procs for 809 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 = -330.179103183 -330.181296198 -330.181296198 Force two-norm initial, final = 0.695772 1.4846e-07 Force max component initial, final = 0.667202 4.60244e-08 Final line search alpha, max atom move = 1 4.60244e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 83.32 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 3.14 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 4.29 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.10 Other | | 0.06352 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1335428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335428 -330.11382 -330.11382 299.16921 -103.91803 117.50947 883.9162 -330.11382 0 1335500 -330.11892 -330.11892 13.291679 22.164917 2.3492026 15.360919 -330.11892 0 1335600 -330.11898 -330.11898 0.0056335364 -0.14898895 0.059446982 0.10644258 -330.11898 0 1335700 -330.11898 -330.11898 -0.5274261 -0.53440997 -0.39990291 -0.64796543 -330.11898 0 1335800 -330.11898 -330.11898 0.0058699701 -0.021181154 -0.15932441 0.19811547 -330.11898 0 1335900 -330.11898 -330.11898 0.0026319502 0.0030356687 0.0021769561 0.0026832257 -330.11898 0 1336000 -330.11898 -330.11898 0.00017830914 0.00079827944 -0.00068845524 0.00042510322 -330.11898 0 1336100 -330.11898 -330.11898 0.00020834847 0.00093004105 -2.4058805e-05 -0.00028093684 -330.11898 0 1336200 -330.11898 -330.11898 -9.9589333e-08 -3.4939233e-06 3.421226e-06 -2.2607073e-07 -330.11898 0 1336300 -330.11898 -330.11898 -2.1175524e-10 -7.4680702e-09 -1.1936563e-09 8.0264607e-09 -330.11898 0 1336326 -330.11898 -330.11898 -1.8976316e-08 -7.5498706e-08 -1.7352683e-08 3.5922439e-08 -330.11898 0 Loop time of 0.891357 on 1 procs for 898 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113815094 -330.118978451 -330.118978451 Force two-norm initial, final = 1.15519 1.06576e-10 Force max component initial, final = 1.09572 9.36309e-11 Final line search alpha, max atom move = 1 9.36309e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74747 | 0.74747 | 0.74747 | 0.0 | 83.86 Neigh | 0.02761 | 0.02761 | 0.02761 | 0.0 | 3.10 Comm | 0.035121 | 0.035121 | 0.035121 | 0.0 | 3.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.08007 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1336326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336326 -330.05615 -330.05615 280.26904 -85.193662 111.65362 814.34718 -330.05615 0 1336400 -330.06037 -330.06037 -11.624497 -28.068276 -5.3460343 -1.4591807 -330.06037 0 1336500 -330.06043 -330.06043 -0.28322491 -0.64018587 -0.33850269 0.12901384 -330.06043 0 1336600 -330.06043 -330.06043 -0.26122975 -0.15649593 -0.83184632 0.204653 -330.06043 0 1336700 -330.06043 -330.06043 -0.022789732 -0.56803322 0.46363454 0.036029489 -330.06043 0 1336800 -330.06043 -330.06043 0.010743587 0.0255466 0.0042183949 0.0024657675 -330.06043 0 1336900 -330.06043 -330.06043 -0.0016622905 -0.0007229006 4.7841012e-05 -0.0043118121 -330.06043 0 1337000 -330.06043 -330.06043 -6.013609e-06 -4.2475136e-06 -7.8965209e-06 -5.8967926e-06 -330.06043 0 1337100 -330.06043 -330.06043 -1.670685e-08 6.0855794e-08 5.0050071e-08 -1.6102642e-07 -330.06043 0 1337195 -330.06043 -330.06043 -4.2245108e-10 2.3536462e-09 -1.802137e-09 -1.8188625e-09 -330.06043 0 Loop time of 0.80115 on 1 procs for 869 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056147559 -330.060431994 -330.060431994 Force two-norm initial, final = 1.06265 6.86369e-12 Force max component initial, final = 1.00969 2.91938e-12 Final line search alpha, max atom move = 1 2.91938e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66181 | 0.66181 | 0.66181 | 0.0 | 82.61 Neigh | 0.036849 | 0.036849 | 0.036849 | 0.0 | 4.60 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.0036421 | 0.0036421 | 0.0036421 | 0.0 | 0.45 Other | | 0.07835 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1337195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337195 -330.00575 -330.00575 250.01624 -61.212188 100.02879 711.2321 -330.00575 0 1337200 -330.00789 -330.00789 -146.571 -64.05488 -343.66805 -31.990073 -330.00789 0 1337300 -330.00896 -330.00896 6.498848 14.866219 -3.8122431 8.4425685 -330.00896 0 1337400 -330.00897 -330.00897 -0.12832514 -0.99148753 0.1208461 0.485666 -330.00897 0 1337500 -330.00897 -330.00897 0.31187572 0.15083918 0.35726131 0.42752668 -330.00897 0 1337600 -330.00897 -330.00897 -0.03612757 -0.035959533 -0.047064573 -0.025358605 -330.00897 0 1337700 -330.00897 -330.00897 -1.8791988e-05 0.00040127 1.6557503e-05 -0.00047420347 -330.00897 0 1337800 -330.00897 -330.00897 -4.7488049e-06 1.3126433e-06 -8.3379053e-06 -7.2211528e-06 -330.00897 0 1337900 -330.00897 -330.00897 -2.9784353e-10 2.2188915e-09 -1.8776161e-09 -1.234806e-09 -330.00897 0 1337981 -330.00897 -330.00897 -7.3715556e-08 -4.9427711e-08 -1.10754e-07 -6.096496e-08 -330.00897 0 Loop time of 0.711636 on 1 procs for 786 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005752547 -330.008965815 -330.008965815 Force two-norm initial, final = 0.926342 1.7005e-10 Force max component initial, final = 0.882031 1.37374e-10 Final line search alpha, max atom move = 1 1.37374e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5829 | 0.5829 | 0.5829 | 0.0 | 81.91 Neigh | 0.043132 | 0.043132 | 0.043132 | 0.0 | 6.06 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 2.62 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.10 Other | | 0.0661 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1337981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337981 -329.9644 -329.9644 206.83839 -43.916326 81.699294 582.73219 -329.9644 0 1338000 -329.96631 -329.96631 -8.1674985 -24.088235 -12.238281 11.82402 -329.96631 0 1338100 -329.96652 -329.96652 2.8237123 -1.1064082 2.7140129 6.8635322 -329.96652 0 1338200 -329.96653 -329.96653 -0.35649303 -0.71613519 -0.31832558 -0.035018339 -329.96653 0 1338300 -329.96653 -329.96653 -0.12411588 -0.31543795 -0.082056713 0.025147024 -329.96653 0 1338400 -329.96653 -329.96653 -0.013178001 -0.014875843 -0.062315561 0.037657403 -329.96653 0 1338500 -329.96653 -329.96653 -0.003576817 0.00024334751 0.00077136207 -0.011745161 -329.96653 0 1338593 -329.96653 -329.96653 0.0080507931 0.02098062 0.0072957334 -0.0041239742 -329.96653 0 Loop time of 0.526465 on 1 procs for 612 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 = -329.964398556 -329.966527971 -329.966527971 Force two-norm initial, final = 0.757733 2.8417e-05 Force max component initial, final = 0.722814 2.60308e-05 Final line search alpha, max atom move = 1 2.60308e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44991 | 0.44991 | 0.44991 | 0.0 | 85.46 Neigh | 0.020986 | 0.020986 | 0.020986 | 0.0 | 3.99 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 2.82 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04009 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1338593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338593 -329.93292 -329.93292 158.45866 -24.90495 59.779623 440.50132 -329.93292 0 1338600 -329.93373 -329.93373 -19.387301 -5.9681198 -7.0913016 -45.10248 -329.93373 0 1338700 -329.93411 -329.93411 5.6171171 -0.58171825 11.650596 5.7824732 -329.93411 0 1338800 -329.93412 -329.93412 0.49316549 -0.26278646 0.27263876 1.4696442 -329.93412 0 1338900 -329.93412 -329.93412 -0.11348892 0.11832067 -0.013871786 -0.44491563 -329.93412 0 1339000 -329.93412 -329.93412 0.035268553 0.27789486 -0.25471932 0.082630128 -329.93412 0 1339100 -329.93412 -329.93412 -0.001646642 -0.0058642449 -0.0044571178 0.0053814367 -329.93412 0 1339200 -329.93412 -329.93412 -8.1796004e-05 -0.0013904259 0.0026369066 -0.0014918687 -329.93412 0 1339300 -329.93412 -329.93412 7.8380745e-05 7.900046e-05 8.4901696e-05 7.124008e-05 -329.93412 0 1339371 -329.93412 -329.93412 -8.5132016e-08 -1.4211095e-07 -1.5464653e-07 4.1361431e-08 -329.93412 0 Loop time of 0.758431 on 1 procs for 778 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 = -329.932917162 -329.934120533 -329.934120533 Force two-norm initial, final = 0.571273 3.18249e-10 Force max component initial, final = 0.546485 1.91879e-10 Final line search alpha, max atom move = 1 1.91879e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63251 | 0.63251 | 0.63251 | 0.0 | 83.40 Neigh | 0.039593 | 0.039593 | 0.039593 | 0.0 | 5.22 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 3.60 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.05807 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 77 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 : 1339371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339371 -329.91205 -329.91205 109.56331 -0.92144032 38.010066 291.6013 -329.91205 0 1339400 -329.91255 -329.91255 16.280662 44.453362 0.13160572 4.2570171 -329.91255 0 1339500 -329.91257 -329.91257 -0.76781758 2.688455 -5.7911011 0.79919336 -329.91257 0 1339600 -329.91258 -329.91258 0.14418294 0.19050919 0.085483086 0.15655654 -329.91258 0 1339700 -329.91258 -329.91258 0.00077796271 0.00079965085 0.00078991737 0.00074431992 -329.91258 0 1339800 -329.91258 -329.91258 -7.8566472e-08 -6.8485183e-08 -6.3802619e-08 -1.0341161e-07 -329.91258 0 1339804 -329.91258 -329.91258 -1.4186444e-08 -7.0192156e-09 -1.8829425e-07 1.5275413e-07 -329.91258 0 Loop time of 0.379795 on 1 procs for 433 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 = -329.912053597 -329.912575177 -329.912575177 Force two-norm initial, final = 0.376904 3.44317e-10 Force max component initial, final = 0.361808 2.33652e-10 Final line search alpha, max atom move = 1 2.33652e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32197 | 0.32197 | 0.32197 | 0.0 | 84.78 Neigh | 0.020175 | 0.020175 | 0.020175 | 0.0 | 5.31 Comm | 0.0098186 | 0.0098186 | 0.0098186 | 0.0 | 2.59 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.10 Other | | 0.02734 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1339804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339804 -329.90258 -329.90258 53.205657 8.0659297 17.111428 134.43961 -329.90258 0 1339900 -329.90269 -329.90269 2.4059321 3.9641716 2.0334653 1.2201593 -329.90269 0 1340000 -329.90269 -329.90269 -0.075829264 1.3949984 -0.23435969 -1.3881265 -329.90269 0 1340100 -329.90269 -329.90269 -0.014820721 -0.31635986 0.52014466 -0.24824696 -329.90269 0 1340200 -329.90269 -329.90269 0.00088975084 0.00085110927 0.058480293 -0.056662149 -329.90269 0 1340215 -329.90269 -329.90269 -0.00082240682 -0.012558092 -0.018390179 0.02848105 -329.90269 0 Loop time of 0.337048 on 1 procs for 411 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 = -329.902577696 -329.902690466 -329.902690466 Force two-norm initial, final = 0.173772 5.00198e-05 Force max component initial, final = 0.166824 3.53413e-05 Final line search alpha, max atom move = 1 3.53413e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27379 | 0.27379 | 0.27379 | 0.0 | 81.23 Neigh | 0.017037 | 0.017037 | 0.017037 | 0.0 | 5.05 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 5.58 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.10 Other | | 0.027 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 28 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 : 1340215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340215 -329.90481 -329.90481 -11.552026 -2.7806064 -3.5111156 -28.364355 -329.90481 0 1340300 -329.90484 -329.90484 0.92261258 1.0867846 0.37213892 1.3089142 -329.90484 0 1340400 -329.90484 -329.90484 0.037713361 0.65790812 -0.59253068 0.04776265 -329.90484 0 1340500 -329.90484 -329.90484 -0.015914247 -0.022564148 -0.017194889 -0.0079837022 -329.90484 0 1340600 -329.90484 -329.90484 8.8862155e-05 0.00050226317 -0.00033426056 9.8583854e-05 -329.90484 0 1340700 -329.90484 -329.90484 -6.1382712e-08 -1.2422712e-07 -1.4442659e-07 8.4505566e-08 -329.90484 0 1340726 -329.90484 -329.90484 -3.4940957e-09 -3.9574508e-09 -3.1208272e-09 -3.4040092e-09 -329.90484 0 Loop time of 0.472745 on 1 procs for 511 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904811718 -329.904835973 -329.904835973 Force two-norm initial, final = 0.0415978 8.58419e-12 Force max component initial, final = 0.0351984 4.91093e-12 Final line search alpha, max atom move = 1 4.91093e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40061 | 0.40061 | 0.40061 | 0.0 | 84.74 Neigh | 0.0044863 | 0.0044863 | 0.0044863 | 0.0 | 0.95 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 2.52 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.11 Other | | 0.05512 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1340726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340726 -329.91849 -329.91849 -71.862717 -5.4698098 -24.092164 -186.02618 -329.91849 0 1340800 -329.91876 -329.91876 -3.7988231 -7.896417 -0.62257711 -2.8774753 -329.91876 0 1340900 -329.91876 -329.91876 -0.49165342 -0.27410281 -1.1968993 -0.0039581384 -329.91876 0 1341000 -329.91876 -329.91876 -0.20097052 0.091156111 -0.22639 -0.46767766 -329.91876 0 1341100 -329.91876 -329.91876 -0.0034510053 -0.0086436953 0.0044795114 -0.0061888321 -329.91876 0 1341200 -329.91876 -329.91876 -0.00055634458 -0.00060251355 8.1498955e-05 -0.0011480192 -329.91876 0 1341300 -329.91876 -329.91876 -9.7300011e-06 -6.1627156e-06 -1.0145018e-05 -1.288227e-05 -329.91876 0 1341400 -329.91876 -329.91876 1.7439724e-10 -1.2551441e-08 -3.4582137e-10 1.3420454e-08 -329.91876 0 1341430 -329.91876 -329.91876 1.1205809e-08 2.1107083e-08 -9.2170428e-09 2.1727387e-08 -329.91876 0 Loop time of 0.619943 on 1 procs for 704 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 = -329.918491271 -329.918760592 -329.918760592 Force two-norm initial, final = 0.242868 3.94112e-11 Force max component initial, final = 0.230845 2.69623e-11 Final line search alpha, max atom move = 1 2.69623e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53553 | 0.53553 | 0.53553 | 0.0 | 86.38 Neigh | 0.012311 | 0.012311 | 0.012311 | 0.0 | 1.99 Comm | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.48 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.10 Other | | 0.05596 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1341430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341430 -329.94294 -329.94294 -122.49853 11.162589 -45.090982 -333.56721 -329.94294 0 1341500 -329.94374 -329.94374 -0.87013941 -2.7036606 -0.58033965 0.67358198 -329.94374 0 1341600 -329.94374 -329.94374 -0.039626244 1.1799267 -0.46533572 -0.83346972 -329.94374 0 1341700 -329.94374 -329.94374 -0.81091079 -1.743896 0.17551821 -0.86435453 -329.94374 0 1341800 -329.94374 -329.94374 0.16610246 0.28925153 0.44742234 -0.23836648 -329.94374 0 1341900 -329.94374 -329.94374 -0.099482826 0.064923024 -0.094353424 -0.26901808 -329.94374 0 1342000 -329.94374 -329.94374 -0.20040007 -0.24365311 -0.23716386 -0.12038324 -329.94374 0 1342100 -329.94374 -329.94374 0.088506158 0.10225816 0.18561741 -0.022357094 -329.94374 0 1342200 -329.94374 -329.94374 0.00013448944 -0.00090043272 0.00083254238 0.00047135865 -329.94374 0 1342300 -329.94374 -329.94374 -7.0635693e-06 -6.4760446e-05 4.255796e-05 1.0117775e-06 -329.94374 0 1342398 -329.94374 -329.94374 6.0233651e-06 7.8748577e-06 7.1768578e-06 3.0183799e-06 -329.94374 0 Loop time of 0.760057 on 1 procs for 968 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 = -329.942939169 -329.943741954 -329.943741954 Force two-norm initial, final = 0.433872 1.38419e-08 Force max component initial, final = 0.413906 9.77013e-09 Final line search alpha, max atom move = 1 9.77013e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63803 | 0.63803 | 0.63803 | 0.0 | 83.94 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 3.48 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.65 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.11 Other | | 0.07443 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342398 -329.97744 -329.97744 -171.39346 27.336689 -66.534528 -474.98254 -329.97744 0 1342400 -329.97758 -329.97758 -37.436564 -61.350299 -64.259875 13.300482 -329.97758 0 1342500 -329.97904 -329.97904 -0.18036254 -0.14278809 -2.7655171 2.3672175 -329.97904 0 1342600 -329.97904 -329.97904 0.32992849 0.50258201 0.26775574 0.21944774 -329.97904 0 1342700 -329.97904 -329.97904 -0.055144646 0.28846178 0.30596879 -0.75986451 -329.97904 0 1342800 -329.97904 -329.97904 0.086871118 0.089627684 0.092788102 0.078197567 -329.97904 0 1342856 -329.97904 -329.97904 -0.00055160843 -0.0054142957 -0.0038322077 0.0075916781 -329.97904 0 Loop time of 0.330286 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 = -329.977440066 -329.979041456 -329.979041456 Force two-norm initial, final = 0.617658 2.01069e-05 Force max component initial, final = 0.589317 9.41962e-06 Final line search alpha, max atom move = 1 9.41962e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26801 | 0.26801 | 0.26801 | 0.0 | 81.15 Neigh | 0.022106 | 0.022106 | 0.022106 | 0.0 | 6.69 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 3.14 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.02932 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342856 -330.02149 -330.02149 -219.69474 35.649214 -85.867941 -608.86548 -330.02149 0 1342900 -330.02403 -330.02403 9.8557947 7.4203245 19.420309 2.7267509 -330.02403 0 1343000 -330.02412 -330.02412 0.36712281 0.84966549 -0.47713636 0.7288393 -330.02412 0 1343100 -330.02412 -330.02412 -0.32161372 -0.28035615 -0.26093323 -0.42355179 -330.02412 0 1343200 -330.02412 -330.02412 -0.50917691 -0.10815947 -0.65549505 -0.76387622 -330.02412 0 1343300 -330.02412 -330.02412 -0.008998454 -0.014957508 -0.0021552867 -0.0098825672 -330.02412 0 1343400 -330.02412 -330.02412 -0.0055460696 -0.0082153291 -0.0010814502 -0.0073414293 -330.02412 0 1343500 -330.02412 -330.02412 -0.00059257381 -0.0037610346 0.00056699507 0.0014163181 -330.02412 0 1343600 -330.02412 -330.02412 -9.7071728e-05 0.0037919532 -0.0040205323 -6.2636073e-05 -330.02412 0 1343700 -330.02412 -330.02412 6.8982586e-07 6.6389867e-07 6.6541439e-07 7.4016452e-07 -330.02412 0 1343723 -330.02412 -330.02412 -3.5766168e-08 -3.8916261e-08 -3.1186404e-08 -3.719584e-08 -330.02412 0 Loop time of 0.600985 on 1 procs for 867 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 = -330.021493995 -330.024124981 -330.024124981 Force two-norm initial, final = 0.790935 9.73396e-11 Force max component initial, final = 0.755313 4.82625e-11 Final line search alpha, max atom move = 1 4.82625e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50432 | 0.50432 | 0.50432 | 0.0 | 83.92 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.97 Comm | 0.018241 | 0.018241 | 0.018241 | 0.0 | 3.04 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.12 Other | | 0.05367 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 70 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 : 1343723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343723 -330.07428 -330.07428 -257.34695 49.689198 -98.944165 -722.7859 -330.07428 0 1343800 -330.07799 -330.07799 -8.1881429 -16.581454 1.2466045 -9.2295793 -330.07799 0 1343900 -330.07802 -330.07802 -0.16702851 -0.62312126 1.58645 -1.4644142 -330.07802 0 1344000 -330.07802 -330.07802 -0.10209399 -0.27492512 0.0092818589 -0.040638713 -330.07802 0 1344100 -330.07802 -330.07802 0.32276374 0.32532224 0.27974488 0.36322409 -330.07802 0 1344200 -330.07802 -330.07802 -0.066709906 -0.057584448 -0.079399505 -0.063145765 -330.07802 0 1344300 -330.07802 -330.07802 -0.053426663 -0.13333342 0.02627615 -0.053222722 -330.07802 0 1344400 -330.07802 -330.07802 -0.0081592651 -0.00066550159 -0.0069975762 -0.016814718 -330.07802 0 1344500 -330.07802 -330.07802 0.000982191 -0.0015949079 0.0013943758 0.0031471051 -330.07802 0 1344537 -330.07802 -330.07802 -0.00045851589 0.00091172214 -0.00088715063 -0.0014001192 -330.07802 0 Loop time of 0.589803 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.074275089 -330.078022817 -330.078022817 Force two-norm initial, final = 0.93828 3.32655e-06 Force max component initial, final = 0.89646 1.73676e-06 Final line search alpha, max atom move = 1 1.73676e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49504 | 0.49504 | 0.49504 | 0.0 | 83.93 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 3.63 Comm | 0.018192 | 0.018192 | 0.018192 | 0.0 | 3.08 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.12 Other | | 0.05434 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344537 -330.13376 -330.13376 -278.41488 70.797249 -105.03754 -801.00435 -330.13376 0 1344600 -330.13842 -330.13842 -16.315392 -10.144028 -21.596627 -17.205522 -330.13842 0 1344700 -330.13849 -330.13849 -0.0029562919 0.35570736 -0.14585671 -0.21871953 -330.13849 0 1344800 -330.13849 -330.13849 -0.058470262 -0.50484316 0.20414749 0.12528488 -330.13849 0 1344900 -330.13849 -330.13849 -0.070748657 -0.12808774 -0.068154637 -0.016003595 -330.13849 0 1345000 -330.13849 -330.13849 0.00039626236 -0.0029792014 0.0095695917 -0.0054016032 -330.13849 0 1345100 -330.13849 -330.13849 8.3174233e-05 7.5037642e-05 8.335522e-05 9.1129836e-05 -330.13849 0 1345198 -330.13849 -330.13849 4.2710516e-07 4.1566763e-07 4.5193771e-07 4.1371014e-07 -330.13849 0 Loop time of 0.500934 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 = -330.133763969 -330.138486015 -330.138486015 Force two-norm initial, final = 1.04045 9.18532e-10 Force max component initial, final = 0.99325 5.60289e-10 Final line search alpha, max atom move = 1 5.60289e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40994 | 0.40994 | 0.40994 | 0.0 | 81.84 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 5.64 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 3.27 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.13 Other | | 0.04563 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1345198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345198 -330.19637 -330.19637 -283.56199 85.484249 -106.11552 -830.05472 -330.19637 0 1345200 -330.19682 -330.19682 -66.285104 -103.58856 -114.0045 18.737751 -330.19682 0 1345300 -330.20165 -330.20165 -11.065046 8.0030433 -29.398447 -11.799734 -330.20165 0 1345400 -330.20167 -330.20167 -0.16195159 -0.72628887 -0.63345149 0.87388559 -330.20167 0 1345500 -330.20167 -330.20167 0.65564859 1.2767168 0.019417462 0.67081148 -330.20167 0 1345600 -330.20167 -330.20167 0.0013540665 0.015999235 -0.0040207181 -0.007916317 -330.20167 0 1345700 -330.20167 -330.20167 7.0452842e-05 0.00092010135 -0.00010807859 -0.00060066423 -330.20167 0 1345800 -330.20167 -330.20167 5.6665474e-06 -4.8159294e-06 2.4586315e-05 -2.770743e-06 -330.20167 0 1345900 -330.20167 -330.20167 5.8711014e-08 4.8377186e-08 1.2632326e-08 1.1512353e-07 -330.20167 0 1345965 -330.20167 -330.20167 2.4173444e-09 5.3547386e-09 3.6951871e-09 -1.7978926e-09 -330.20167 0 Loop time of 0.548767 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19636982 -330.201672959 -330.201672959 Force two-norm initial, final = 1.0799 1.02204e-11 Force max component initial, final = 1.02903 6.63508e-12 Final line search alpha, max atom move = 1 6.63508e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45391 | 0.45391 | 0.45391 | 0.0 | 82.71 Neigh | 0.028096 | 0.028096 | 0.028096 | 0.0 | 5.12 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.12 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.04885 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1345965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345965 -330.25688 -330.25688 -271.46651 86.829559 -102.17354 -799.05555 -330.25688 0 1346000 -330.26186 -330.26186 -38.552438 70.200319 -114.57662 -71.281016 -330.26186 0 1346100 -330.26211 -330.26211 9.5492466 6.1954724 13.103587 9.3486802 -330.26211 0 1346200 -330.26213 -330.26213 1.9319883 6.3295053 -0.4126095 -0.1209308 -330.26213 0 1346300 -330.26213 -330.26213 0.038758331 0.07609618 0.22783375 -0.18765494 -330.26213 0 1346400 -330.26213 -330.26213 -0.0029018087 -0.0061095686 -0.0098605762 0.0072647186 -330.26213 0 1346404 -330.26213 -330.26213 0.018808734 0.01737884 0.0073332783 0.031714083 -330.26213 0 Loop time of 0.319935 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 = -330.256883648 -330.262129203 -330.262129203 Force two-norm initial, final = 1.04153 5.27308e-05 Force max component initial, final = 0.99036 3.93156e-05 Final line search alpha, max atom move = 1 3.93156e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24811 | 0.24811 | 0.24811 | 0.0 | 77.55 Neigh | 0.034944 | 0.034944 | 0.034944 | 0.0 | 10.92 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 3.33 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.11 Other | | 0.02579 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1346404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346404 -330.30857 -330.30857 -237.01177 76.281027 -90.836031 -696.4803 -330.30857 0 1346500 -330.31289 -330.31289 2.7975269 5.2943138 2.3915064 0.70676056 -330.31289 0 1346600 -330.31291 -330.31291 0.6955647 0.023824921 1.111627 0.9512422 -330.31291 0 1346700 -330.31292 -330.31292 1.0488188 1.8009506 0.2667634 1.0787424 -330.31292 0 1346800 -330.31292 -330.31292 -0.0094392893 0.15534866 -0.236351 0.052684477 -330.31292 0 1346900 -330.31292 -330.31292 0.02014022 0.029083879 0.015073322 0.016263458 -330.31292 0 1347000 -330.31292 -330.31292 2.0216467e-05 4.9213624e-05 3.3787475e-05 -2.2351697e-05 -330.31292 0 1347100 -330.31292 -330.31292 5.8910283e-07 2.7471602e-06 -4.8183732e-07 -4.9801445e-07 -330.31292 0 1347200 -330.31292 -330.31292 8.7416634e-09 2.0255305e-09 1.5252612e-08 8.9468478e-09 -330.31292 0 1347229 -330.31292 -330.31292 -4.4420189e-09 1.9006987e-10 -4.9710114e-09 -8.5451152e-09 -330.31292 0 Loop time of 0.60112 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308567648 -330.312916734 -330.312916734 Force two-norm initial, final = 0.909619 1.49903e-11 Force max component initial, final = 0.863032 1.05908e-11 Final line search alpha, max atom move = 1 1.05908e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4964 | 0.4964 | 0.4964 | 0.0 | 82.58 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 5.40 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 3.10 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.05288 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1347229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347229 -330.34373 -330.34373 -169.65642 60.015044 -69.462327 -499.52197 -330.34373 0 1347300 -330.34624 -330.34624 -4.0252786 -1.0625762 -12.445184 1.4319246 -330.34624 0 1347400 -330.34629 -330.34629 1.3934822 -0.56550295 2.7169345 2.029015 -330.34629 0 1347500 -330.34629 -330.34629 0.7301221 -0.30274031 2.0448553 0.44825128 -330.34629 0 1347600 -330.34629 -330.34629 0.61636724 0.51054956 0.98534572 0.35320643 -330.34629 0 1347700 -330.34629 -330.34629 -0.0027187914 0.021860743 -0.060406219 0.030389101 -330.34629 0 1347777 -330.34629 -330.34629 -0.0080699186 0.0088280597 -0.016824917 -0.016212898 -330.34629 0 Loop time of 0.402346 on 1 procs for 548 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 = -330.343729987 -330.346289527 -330.346289527 Force two-norm initial, final = 0.655205 3.10363e-05 Force max component initial, final = 0.618851 2.08421e-05 Final line search alpha, max atom move = 1 2.08421e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32895 | 0.32895 | 0.32895 | 0.0 | 81.76 Neigh | 0.024353 | 0.024353 | 0.024353 | 0.0 | 6.05 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.13 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.12 Other | | 0.03587 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1347777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347777 -330.35544 -330.35544 -50.855753 53.256826 -36.022829 -169.80125 -330.35544 0 1347800 -330.35588 -330.35588 -3.7860248 -12.630495 -33.406065 34.678485 -330.35588 0 1347900 -330.35592 -330.35592 2.1690933 -3.752828 6.9784815 3.2816264 -330.35592 0 1348000 -330.35593 -330.35593 -0.20514056 -0.28423021 -0.013285679 -0.31790579 -330.35593 0 1348100 -330.35593 -330.35593 -0.0084642744 0.051653623 -0.38667069 0.30962424 -330.35593 0 1348200 -330.35593 -330.35593 0.24193846 0.11641648 0.28047493 0.32892398 -330.35593 0 1348300 -330.35593 -330.35593 0.0058156004 0.0017108751 0.0041768423 0.011559084 -330.35593 0 1348400 -330.35593 -330.35593 0.0019242707 0.0035470736 0.00076234157 0.0014633971 -330.35593 0 1348500 -330.35593 -330.35593 9.8729106e-05 6.9336863e-05 6.2148065e-05 0.00016470239 -330.35593 0 1348600 -330.35593 -330.35593 5.871461e-07 5.9910539e-07 6.3501273e-07 5.2732019e-07 -330.35593 0 1348625 -330.35593 -330.35593 -3.7176941e-09 -3.1308511e-09 -6.6435492e-09 -1.3786819e-09 -330.35593 0 Loop time of 0.616523 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3554377 -330.355930812 -330.355930812 Force two-norm initial, final = 0.237824 1.45141e-11 Force max component initial, final = 0.210332 8.22926e-12 Final line search alpha, max atom move = 1 8.22926e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51504 | 0.51504 | 0.51504 | 0.0 | 83.54 Neigh | 0.02589 | 0.02589 | 0.02589 | 0.0 | 4.20 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 3.07 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.13 Other | | 0.05571 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1348625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348625 -330.33877 -330.33877 152.85238 84.173629 10.113682 364.26982 -330.33877 0 1348700 -330.33999 -330.33999 -6.7994599 -8.4341839 1.5026238 -13.46682 -330.33999 0 1348800 -330.34001 -330.34001 1.602364 1.7498898 1.596347 1.4608553 -330.34001 0 1348900 -330.34001 -330.34001 -1.4811217 -0.55229095 -3.3832986 -0.50777566 -330.34001 0 1349000 -330.34001 -330.34001 0.1312766 0.16079633 0.14773088 0.08530258 -330.34001 0 1349100 -330.34001 -330.34001 -0.036157353 -0.036104257 -0.034328409 -0.038039392 -330.34001 0 1349200 -330.34001 -330.34001 -1.5329202e-05 -1.5510139e-05 -1.5426152e-05 -1.5051314e-05 -330.34001 0 1349300 -330.34001 -330.34001 -3.6549198e-08 -3.2870177e-08 -3.2412743e-08 -4.4364674e-08 -330.34001 0 1349400 -330.34001 -330.34001 4.8628794e-09 6.2966288e-09 4.5912956e-09 3.7007138e-09 -330.34001 0 1349449 -330.34001 -330.34001 1.8613812e-09 -8.0481176e-10 2.151332e-09 4.2376233e-09 -330.34001 0 Loop time of 0.601408 on 1 procs for 824 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 = -330.338766767 -330.34000735 -330.34000735 Force two-norm initial, final = 0.483532 6.37659e-12 Force max component initial, final = 0.451194 5.24846e-12 Final line search alpha, max atom move = 1 5.24846e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50306 | 0.50306 | 0.50306 | 0.0 | 83.65 Neigh | 0.024864 | 0.024864 | 0.024864 | 0.0 | 4.13 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 3.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05444 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1349449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349449 -330.29611 -330.29611 291.25512 64.275172 40.876472 768.61371 -330.29611 0 1349500 -330.3004 -330.3004 20.712528 10.444384 24.688639 27.004559 -330.3004 0 1349600 -330.30049 -330.30049 1.5750455 0.018501117 3.9726524 0.73398304 -330.30049 0 1349700 -330.3005 -330.3005 0.74568041 1.7634028 0.63871825 -0.16507978 -330.3005 0 1349800 -330.3005 -330.3005 0.39421071 0.15882776 0.22703734 0.79676703 -330.3005 0 1349900 -330.3005 -330.3005 0.10973251 0.57302727 0.055903484 -0.29973322 -330.3005 0 1350000 -330.3005 -330.3005 0.004266508 -0.0092792505 0.0091093269 0.012969448 -330.3005 0 1350089 -330.3005 -330.3005 -0.0048088029 0.016137353 -0.0017726994 -0.028791062 -330.3005 0 Loop time of 0.51217 on 1 procs for 640 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 = -330.296113983 -330.300495904 -330.300495904 Force two-norm initial, final = 0.995114 4.15564e-05 Force max component initial, final = 0.952142 3.56596e-05 Final line search alpha, max atom move = 1 3.56596e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.411 | 0.411 | 0.411 | 0.0 | 80.25 Neigh | 0.028067 | 0.028067 | 0.028067 | 0.0 | 5.48 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 5.09 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.04639 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1350089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350089 -330.23686 -330.23686 341.55222 4.4402657 55.373375 964.84302 -330.23686 0 1350100 -330.24261 -330.24261 -142.76876 -188.98493 -95.245043 -144.07631 -330.24261 0 1350200 -330.24336 -330.24336 6.1394351 1.6442429 4.3524221 12.42164 -330.24336 0 1350300 -330.24337 -330.24337 -0.96267953 -1.1404996 0.76370838 -2.5112473 -330.24337 0 1350400 -330.24337 -330.24337 -1.1989516 -0.89927645 -0.57233731 -2.125241 -330.24337 0 1350500 -330.24337 -330.24337 -0.0057535806 -0.47439078 -0.27141749 0.72854754 -330.24337 0 1350600 -330.24337 -330.24337 -0.083084947 -0.10400608 -0.071797952 -0.073450814 -330.24337 0 1350700 -330.24337 -330.24337 -0.052367444 -0.079090959 -0.036598554 -0.04141282 -330.24337 0 1350800 -330.24337 -330.24337 -0.066254077 -0.071804431 -0.073071087 -0.053886712 -330.24337 0 1350900 -330.24337 -330.24337 -0.00029507657 -0.00040143935 -0.00015177179 -0.00033201857 -330.24337 0 1351000 -330.24337 -330.24337 1.4659704e-08 5.560605e-07 -5.0396443e-07 -8.1169563e-09 -330.24337 0 1351086 -330.24337 -330.24337 -1.0759446e-09 -8.4805113e-09 -3.2251994e-09 8.4778771e-09 -330.24337 0 Loop time of 0.758804 on 1 procs for 997 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.236859113 -330.243373154 -330.243373154 Force two-norm initial, final = 1.24546 2.35133e-11 Force max component initial, final = 1.19548 1.05127e-11 Final line search alpha, max atom move = 1 1.05127e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62662 | 0.62662 | 0.62662 | 0.0 | 82.58 Neigh | 0.039388 | 0.039388 | 0.039388 | 0.0 | 5.19 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.09 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.12 Other | | 0.0683 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1351086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351086 -330.16848 -330.16848 354.1363 -48.38021 63.517111 1047.272 -330.16848 0 1351100 -330.17505 -330.17505 -102.47643 -90.884994 -145.11888 -71.425398 -330.17505 0 1351200 -330.17585 -330.17585 -7.1030841 -3.1774097 -6.4048314 -11.727011 -330.17585 0 1351300 -330.17586 -330.17586 1.5236594 -0.84247796 2.0723655 3.3410906 -330.17586 0 1351400 -330.17586 -330.17586 1.1929856 3.0079637 -0.068779257 0.63977236 -330.17586 0 1351500 -330.17586 -330.17586 -0.12817009 -0.13368441 -0.13461934 -0.11620651 -330.17586 0 1351600 -330.17586 -330.17586 -0.048402688 -0.020176492 -0.060389155 -0.064642417 -330.17586 0 1351700 -330.17586 -330.17586 -0.04689773 -0.048433667 -0.030656847 -0.061602677 -330.17586 0 1351800 -330.17586 -330.17586 -0.0053992587 -0.0062234697 -0.013103009 0.0031287022 -330.17586 0 1351900 -330.17586 -330.17586 -0.0002325601 -0.00096350216 -0.0014668077 0.0017326296 -330.17586 0 1351943 -330.17586 -330.17586 0.00017439951 0.002278508 -0.001180201 -0.0005751084 -330.17586 0 Loop time of 0.613956 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168475024 -330.175859115 -330.175859115 Force two-norm initial, final = 1.3531 3.54244e-06 Force max component initial, final = 1.29792 2.82528e-06 Final line search alpha, max atom move = 1 2.82528e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51125 | 0.51125 | 0.51125 | 0.0 | 83.27 Neigh | 0.02798 | 0.02798 | 0.02798 | 0.0 | 4.56 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 3.08 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.05487 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 79 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 : 1351943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351943 -330.09722 -330.09722 350.1717 -77.704548 69.686458 1058.5332 -330.09722 0 1352000 -330.10439 -330.10439 -12.641939 -1.3669329 -25.680019 -10.878865 -330.10439 0 1352100 -330.10451 -330.10451 -1.3094537 -1.8648249 -2.9964973 0.93296129 -330.10451 0 1352200 -330.10451 -330.10451 -0.99455074 -1.1500456 -1.3836351 -0.4499715 -330.10451 0 1352300 -330.10451 -330.10451 -0.12566961 0.10550526 0.22968957 -0.71220365 -330.10451 0 1352400 -330.10451 -330.10451 -0.056503598 -0.16021249 0.12437282 -0.13367112 -330.10451 0 1352500 -330.10451 -330.10451 -0.0046240384 0.0085118869 -0.0055597835 -0.016824218 -330.10451 0 1352600 -330.10451 -330.10451 -0.0040026374 -0.0061909928 -0.008390492 0.0025735726 -330.10451 0 1352632 -330.10451 -330.10451 -0.0050337569 -0.0019846076 0.00057064047 -0.013687304 -330.10451 0 Loop time of 0.522248 on 1 procs for 689 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 = -330.097216053 -330.10451094 -330.10451094 Force two-norm initial, final = 1.36926 1.76129e-05 Force max component initial, final = 1.3122 1.69636e-05 Final line search alpha, max atom move = 1 1.69636e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41874 | 0.41874 | 0.41874 | 0.0 | 80.18 Neigh | 0.039595 | 0.039595 | 0.039595 | 0.0 | 7.58 Comm | 0.017001 | 0.017001 | 0.017001 | 0.0 | 3.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.04617 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1352632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352632 -330.02815 -330.02815 337.90774 -80.992101 75.08087 1019.6345 -330.02815 0 1352700 -330.03464 -330.03464 -10.327291 -2.3571417 -19.800052 -8.8246788 -330.03464 0 1352800 -330.03472 -330.03472 1.967715 1.6394308 1.3304252 2.9332889 -330.03472 0 1352900 -330.03472 -330.03472 -0.37053058 0.5423229 -1.6378383 -0.016076353 -330.03472 0 1353000 -330.03472 -330.03472 -0.012901848 -0.075288667 0.085510169 -0.048927047 -330.03472 0 1353100 -330.03472 -330.03472 -0.029946388 -0.022196423 -0.033383108 -0.034259633 -330.03472 0 1353200 -330.03472 -330.03472 0.0030513826 0.017594046 -0.011398089 0.0029581911 -330.03472 0 1353254 -330.03472 -330.03472 0.00038812027 -0.0098748479 0.0094160578 0.0016231509 -330.03472 0 Loop time of 0.456945 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 = -330.028154138 -330.034723033 -330.034723033 Force two-norm initial, final = 1.31904 1.87556e-05 Force max component initial, final = 1.2643 1.22501e-05 Final line search alpha, max atom move = 1 1.22501e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37111 | 0.37111 | 0.37111 | 0.0 | 81.22 Neigh | 0.030299 | 0.030299 | 0.030299 | 0.0 | 6.63 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 3.20 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.04016 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 81 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 : 1353254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353254 -329.96516 -329.96516 317.57693 -66.516959 78.356266 940.89149 -329.96516 0 1353300 -329.97047 -329.97047 -14.936333 -7.9163651 -13.891511 -23.001122 -329.97047 0 1353400 -329.97062 -329.97062 -0.38926981 -0.52013744 0.33423593 -0.98190791 -329.97062 0 1353500 -329.97062 -329.97062 -0.55395298 -0.97647458 -0.92103371 0.23564934 -329.97062 0 1353600 -329.97062 -329.97062 0.0019867101 0.0018962844 0.0028103744 0.0012534715 -329.97062 0 1353700 -329.97062 -329.97062 -1.3748858e-05 -4.1502799e-06 8.0306667e-05 -0.00011740296 -329.97062 0 1353767 -329.97062 -329.97062 3.0423779e-08 3.5294572e-08 3.0990145e-08 2.4986621e-08 -329.97062 0 Loop time of 0.393606 on 1 procs for 513 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 = -329.965164766 -329.970620694 -329.970620694 Force two-norm initial, final = 1.21622 9.42561e-11 Force max component initial, final = 1.16696 4.37932e-11 Final line search alpha, max atom move = 1 4.37932e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31802 | 0.31802 | 0.31802 | 0.0 | 80.80 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 6.86 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.23 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.12 Other | | 0.03534 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 73 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 : 1353767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353767 -329.91074 -329.91074 283.22659 -53.175963 75.3437 827.51203 -329.91074 0 1353800 -329.91474 -329.91474 -14.18125 36.243916 -28.570583 -50.217083 -329.91474 0 1353900 -329.91488 -329.91488 -4.6494975 7.4674745 -8.1726194 -13.243348 -329.91488 0 1354000 -329.91488 -329.91488 1.850469 2.713384 1.3444991 1.4935238 -329.91488 0 1354100 -329.91488 -329.91488 -0.30839357 -0.47823708 0.41937321 -0.86631683 -329.91488 0 1354200 -329.91488 -329.91488 0.044962733 0.05076807 0.041954142 0.042165985 -329.91488 0 1354300 -329.91488 -329.91488 -0.0016985221 -0.002221227 -0.00158696 -0.0012873794 -329.91488 0 1354400 -329.91488 -329.91488 2.5906598e-05 3.8529716e-05 8.6418386e-05 -4.722831e-05 -329.91488 0 1354500 -329.91488 -329.91488 -2.501272e-07 -2.240561e-07 -3.989088e-07 -1.2741671e-07 -329.91488 0 1354525 -329.91488 -329.91488 1.497009e-08 -1.4324956e-07 -1.4915283e-07 3.3731266e-07 -329.91488 0 Loop time of 0.538125 on 1 procs for 758 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 = -329.910740096 -329.914878953 -329.914878953 Force two-norm initial, final = 1.06902 1.03545e-09 Force max component initial, final = 1.02659 4.18416e-10 Final line search alpha, max atom move = 1 4.18416e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44929 | 0.44929 | 0.44929 | 0.0 | 83.49 Neigh | 0.022355 | 0.022355 | 0.022355 | 0.0 | 4.15 Comm | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.08 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04917 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1354525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354525 -329.86588 -329.86588 234.47671 -48.764591 64.631343 687.56338 -329.86588 0 1354600 -329.86865 -329.86865 -3.7569977 -0.96789706 1.8241474 -12.127243 -329.86865 0 1354700 -329.8687 -329.8687 0.25428539 1.016846 0.73315526 -0.98714508 -329.8687 0 1354800 -329.8687 -329.8687 0.29993457 0.33292327 0.20092486 0.36595557 -329.8687 0 1354900 -329.8687 -329.8687 0.0042039359 -0.074027875 0.11513058 -0.028490897 -329.8687 0 1355000 -329.8687 -329.8687 0.011514337 0.016074982 0.0085337406 0.0099342886 -329.8687 0 1355100 -329.8687 -329.8687 8.234442e-05 -0.00019743083 0.00062474145 -0.00018027736 -329.8687 0 1355120 -329.8687 -329.8687 4.9948807e-05 6.6807564e-06 1.3896983e-06 0.00014177597 -329.8687 0 Loop time of 0.463841 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 = -329.865884585 -329.868701475 -329.868701475 Force two-norm initial, final = 0.88814 2.94755e-07 Force max component initial, final = 0.853172 1.75909e-07 Final line search alpha, max atom move = 1 1.75909e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37929 | 0.37929 | 0.37929 | 0.0 | 81.77 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 5.43 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.13 Other | | 0.04371 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 69 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 : 1355120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355120 -329.83081 -329.83081 182.25063 -37.583714 49.957306 534.37829 -329.83081 0 1355200 -329.83248 -329.83248 -0.48462789 0.44851571 -1.2245776 -0.67782179 -329.83248 0 1355300 -329.8325 -329.8325 0.13381428 0.050284569 0.49990919 -0.14875093 -329.8325 0 1355400 -329.8325 -329.8325 0.028917717 0.034168122 0.024456547 0.028128482 -329.8325 0 1355500 -329.8325 -329.8325 -0.00088354861 -0.01657062 -0.016382954 0.030302928 -329.8325 0 1355600 -329.8325 -329.8325 4.4054742e-06 7.9514717e-06 -9.1063432e-06 1.4371294e-05 -329.8325 0 1355696 -329.8325 -329.8325 -5.2908027e-10 -5.6859411e-09 1.7071914e-10 3.9279811e-09 -329.8325 0 Loop time of 0.432729 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 = -329.830808875 -329.832495604 -329.832495604 Force two-norm initial, final = 0.689752 2.28512e-11 Force max component initial, final = 0.663221 7.05848e-12 Final line search alpha, max atom move = 1 7.05848e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3528 | 0.3528 | 0.3528 | 0.0 | 81.53 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 6.03 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 3.19 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.13 Other | | 0.03942 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1355696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355696 -329.8059 -329.8059 133.4224 -11.198944 34.79084 376.67532 -329.8059 0 1355700 -329.8061 -329.8061 -100.2196 -213.88988 -262.59562 175.82669 -329.8061 0 1355800 -329.80673 -329.80673 1.5712639 -11.569287 7.1652295 9.1178495 -329.80673 0 1355900 -329.80674 -329.80674 -0.92948857 -1.1247689 -1.0513462 -0.61235055 -329.80674 0 1356000 -329.80674 -329.80674 0.13192166 0.33456688 0.61486286 -0.55366476 -329.80674 0 1356100 -329.80674 -329.80674 0.020405707 0.016279689 0.11511167 -0.070174233 -329.80674 0 1356147 -329.80674 -329.80674 -0.0017829365 0.00050658946 -0.005357124 -0.00049827509 -329.80674 0 Loop time of 0.393925 on 1 procs for 451 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 = -329.805904239 -329.806740914 -329.806740914 Force two-norm initial, final = 0.484979 7.13722e-06 Force max component initial, final = 0.467567 6.65059e-06 Final line search alpha, max atom move = 1 6.65059e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31005 | 0.31005 | 0.31005 | 0.0 | 78.71 Neigh | 0.028972 | 0.028972 | 0.028972 | 0.0 | 7.35 Comm | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.92 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.10 Other | | 0.04295 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356147 -329.79192 -329.79192 81.18764 10.400512 19.881458 213.28095 -329.79192 0 1356200 -329.79219 -329.79219 2.467918 -2.4429902 3.349508 6.4972362 -329.79219 0 1356300 -329.79219 -329.79219 -0.14770603 0.24445003 -0.51051063 -0.17705747 -329.79219 0 1356400 -329.7922 -329.7922 0.45629518 0.49597282 0.44254068 0.43037204 -329.7922 0 1356500 -329.7922 -329.7922 0.0085507874 -0.061896769 0.20895902 -0.12140989 -329.7922 0 1356600 -329.7922 -329.7922 0.0019055588 0.0026962548 0.00098630205 0.0020341195 -329.7922 0 1356700 -329.7922 -329.7922 4.8737839e-05 4.4240968e-05 -4.0210065e-06 0.00010599355 -329.7922 0 1356800 -329.7922 -329.7922 4.7494945e-08 3.9119375e-07 -6.932452e-07 4.4453629e-07 -329.7922 0 1356900 -329.7922 -329.7922 3.3425959e-10 4.3444348e-11 7.5726015e-09 -6.6132671e-09 -329.7922 0 1356923 -329.7922 -329.7922 -2.8961534e-08 -4.1232562e-08 -1.5474247e-08 -3.0177793e-08 -329.7922 0 Loop time of 0.625159 on 1 procs for 776 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 = -329.791921812 -329.792195112 -329.792195112 Force two-norm initial, final = 0.274774 6.63994e-11 Force max component initial, final = 0.264777 5.11918e-11 Final line search alpha, max atom move = 1 5.11918e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 86.06 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 2.98 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.05086 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1356923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356923 -329.78941 -329.78941 17.220914 4.702242 4.7336996 42.2268 -329.78941 0 1357000 -329.78943 -329.78943 -0.21288677 -0.53247122 -0.40180232 0.29561324 -329.78943 0 1357100 -329.78943 -329.78943 -0.44687264 -0.43196777 -0.52915878 -0.37949136 -329.78943 0 1357200 -329.78943 -329.78943 -0.17073513 -0.18419298 0.074980425 -0.40299283 -329.78943 0 1357300 -329.78943 -329.78943 -0.53532399 -0.53790626 -0.34590594 -0.72215977 -329.78943 0 1357400 -329.78943 -329.78943 -0.010892712 -0.0006222691 -0.048972219 0.016916353 -329.78943 0 1357500 -329.78943 -329.78943 0.013983518 0.016918897 0.012276989 0.012754667 -329.78943 0 1357600 -329.78943 -329.78943 -0.0026825561 -0.00033429761 0.00026792942 -0.0079813001 -329.78943 0 1357700 -329.78943 -329.78943 6.1186259e-08 -4.9427989e-05 4.1386043e-05 8.2255045e-06 -329.78943 0 1357800 -329.78943 -329.78943 -1.8760931e-09 -6.7931348e-09 4.3000749e-11 1.1218548e-09 -329.78943 0 1357842 -329.78943 -329.78943 1.1938073e-08 6.295277e-09 -4.4625936e-09 3.3981535e-08 -329.78943 0 Loop time of 0.770489 on 1 procs for 919 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789408987 -329.789431669 -329.789431669 Force two-norm initial, final = 0.0564087 4.42373e-11 Force max component initial, final = 0.0524261 4.21893e-11 Final line search alpha, max atom move = 1 4.21893e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6525 | 0.6525 | 0.6525 | 0.0 | 84.69 Neigh | 0.0064747 | 0.0064747 | 0.0064747 | 0.0 | 0.84 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 2.51 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.11 Other | | 0.09124 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 20 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 : 1357842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357842 -329.79836 -329.79836 -48.800882 -9.1356904 -10.339957 -126.927 -329.79836 0 1357900 -329.79848 -329.79848 1.4156625 10.367271 2.8506764 -8.9709594 -329.79848 0 1358000 -329.79848 -329.79848 0.1788206 0.09914995 0.09998436 0.3373275 -329.79848 0 1358100 -329.79848 -329.79848 0.067025542 0.16650197 -0.039794692 0.074369352 -329.79848 0 1358200 -329.79848 -329.79848 0.023747338 0.026901184 0.036211492 0.0081293371 -329.79848 0 1358300 -329.79848 -329.79848 -0.018170586 -0.024977786 -0.0030436716 -0.026490302 -329.79848 0 1358328 -329.79848 -329.79848 -5.7786684e-05 -0.00014157664 -0.00048660806 0.00045482464 -329.79848 0 Loop time of 0.384728 on 1 procs for 486 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.798358762 -329.798481936 -329.798481936 Force two-norm initial, final = 0.165192 1.0232e-06 Force max component initial, final = 0.157587 6.04121e-07 Final line search alpha, max atom move = 1 6.04121e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31581 | 0.31581 | 0.31581 | 0.0 | 82.09 Neigh | 0.0098982 | 0.0098982 | 0.0098982 | 0.0 | 2.57 Comm | 0.01125 | 0.01125 | 0.01125 | 0.0 | 2.92 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.12 Other | | 0.04723 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 26 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 : 1358328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358328 -329.81828 -329.81828 -102.31017 0.76034572 -24.6567 -283.03415 -329.81828 0 1358400 -329.81881 -329.81881 2.0530584 2.3577487 1.8854568 1.9159697 -329.81881 0 1358500 -329.81882 -329.81882 -0.013160384 -0.25132093 -0.017439196 0.22927898 -329.81882 0 1358600 -329.81882 -329.81882 -0.15402127 -0.8917349 0.084258181 0.3454129 -329.81882 0 1358700 -329.81882 -329.81882 0.0046318569 0.0044854056 0.0047489309 0.0046612341 -329.81882 0 1358800 -329.81882 -329.81882 2.8764062e-05 3.3885259e-05 1.8636007e-05 3.3770918e-05 -329.81882 0 1358900 -329.81882 -329.81882 9.2077231e-07 1.941831e-06 1.3565098e-06 -5.3602391e-07 -329.81882 0 1359000 -329.81882 -329.81882 8.3769469e-08 7.0834544e-08 1.2641752e-07 5.405634e-08 -329.81882 0 1359031 -329.81882 -329.81882 1.8218803e-09 6.2646181e-10 2.8076061e-09 2.0315728e-09 -329.81882 0 Loop time of 0.51475 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 = -329.818280012 -329.818818163 -329.818818163 Force two-norm initial, final = 0.365433 6.94938e-12 Force max component initial, final = 0.351387 3.48531e-12 Final line search alpha, max atom move = 1 3.48531e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 83.80 Neigh | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.42 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.07 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.12 Other | | 0.04924 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1359031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359031 -329.84841 -329.84841 -147.48975 24.657721 -38.70772 -428.41926 -329.84841 0 1359100 -329.84962 -329.84962 -9.4419592 -22.248546 2.6194627 -8.6967944 -329.84962 0 1359200 -329.84963 -329.84963 -0.36731288 0.062238481 -0.65416723 -0.5100099 -329.84963 0 1359300 -329.84963 -329.84963 -0.57795694 -0.38031413 -0.53345367 -0.82010301 -329.84963 0 1359400 -329.84963 -329.84963 -0.11501446 -0.081536757 -0.19933363 -0.064173002 -329.84963 0 1359500 -329.84963 -329.84963 -0.020742918 -0.024992986 -0.025488922 -0.011746846 -329.84963 0 1359600 -329.84963 -329.84963 -6.1274517e-05 -0.00010427549 -9.4837684e-05 1.528962e-05 -329.84963 0 1359700 -329.84963 -329.84963 -6.6298271e-09 -4.7596146e-07 2.1898374e-08 4.3417361e-07 -329.84963 0 1359712 -329.84963 -329.84963 5.6832104e-07 4.3329743e-07 2.8533028e-07 9.863354e-07 -329.84963 0 Loop time of 0.502642 on 1 procs for 681 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 = -329.848408156 -329.849629194 -329.849629194 Force two-norm initial, final = 0.553409 2.55773e-09 Force max component initial, final = 0.531834 1.22448e-09 Final line search alpha, max atom move = 1 1.22448e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42104 | 0.42104 | 0.42104 | 0.0 | 83.77 Neigh | 0.017546 | 0.017546 | 0.017546 | 0.0 | 3.49 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 3.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.04759 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1359712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359712 -329.88823 -329.88823 -195.47513 36.397787 -52.590527 -570.23266 -329.88823 0 1359800 -329.89039 -329.89039 -6.335565 -7.9108373 -4.4053904 -6.6904673 -329.89039 0 1359900 -329.89041 -329.89041 2.3940587 2.3090579 1.5187155 3.3544027 -329.89041 0 1360000 -329.89041 -329.89041 0.12750759 0.054910423 -0.20206893 0.52968128 -329.89041 0 1360100 -329.89041 -329.89041 0.015224385 0.017583133 0.016377732 0.01171229 -329.89041 0 1360200 -329.89041 -329.89041 4.6113768e-06 5.3814857e-05 -5.155355e-05 1.1572823e-05 -329.89041 0 1360300 -329.89041 -329.89041 1.137208e-07 1.2821007e-07 1.1957082e-07 9.3381523e-08 -329.89041 0 1360354 -329.89041 -329.89041 -1.0922091e-08 6.0093187e-10 -1.1480355e-08 -2.1886851e-08 -329.89041 0 Loop time of 0.458866 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 = -329.888233311 -329.890414489 -329.890414489 Force two-norm initial, final = 0.736401 3.38441e-11 Force max component initial, final = 0.707786 2.71684e-11 Final line search alpha, max atom move = 1 2.71684e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37902 | 0.37902 | 0.37902 | 0.0 | 82.60 Neigh | 0.022727 | 0.022727 | 0.022727 | 0.0 | 4.95 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 3.17 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04193 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1360354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360354 -329.93775 -329.93775 -245.67144 33.813899 -64.169047 -706.65916 -329.93775 0 1360400 -329.94103 -329.94103 16.396209 -20.352608 10.095644 59.445591 -329.94103 0 1360500 -329.94115 -329.94115 2.7266927 2.6315569 5.8666751 -0.31815397 -329.94115 0 1360600 -329.94115 -329.94115 0.35018611 0.43457171 2.3830153 -1.7670287 -329.94115 0 1360700 -329.94115 -329.94115 0.61644444 0.47492933 0.12893642 1.2454676 -329.94115 0 1360800 -329.94115 -329.94115 -0.017308914 -0.033599596 -0.035981876 0.017654729 -329.94115 0 1360853 -329.94115 -329.94115 0.023729961 0.030691989 0.030193784 0.010304109 -329.94115 0 Loop time of 0.498814 on 1 procs for 499 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.937748117 -329.94114873 -329.94114873 Force two-norm initial, final = 0.911176 5.90202e-05 Force max component initial, final = 0.876967 3.80764e-05 Final line search alpha, max atom move = 1 3.80764e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38458 | 0.38458 | 0.38458 | 0.0 | 77.10 Neigh | 0.043052 | 0.043052 | 0.043052 | 0.0 | 8.63 Comm | 0.03064 | 0.03064 | 0.03064 | 0.0 | 6.14 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.11 Other | | 0.03988 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360853 -329.99684 -329.99684 -285.42358 36.732553 -69.408196 -823.59509 -329.99684 0 1360900 -330.00139 -330.00139 -2.8585702 10.363175 -1.659784 -17.279101 -330.00139 0 1361000 -330.00155 -330.00155 2.6191327 1.712027 8.9536003 -2.8082293 -330.00155 0 1361100 -330.00156 -330.00156 0.78491371 0.86684828 0.37820711 1.1096857 -330.00156 0 1361200 -330.00156 -330.00156 1.0869992 -0.052498452 1.0944946 2.2190016 -330.00156 0 1361300 -330.00156 -330.00156 -0.0035922188 -0.053852643 0.24410799 -0.201032 -330.00156 0 1361400 -330.00156 -330.00156 0.0097816873 0.0095600593 0.015969846 0.0038151569 -330.00156 0 1361500 -330.00156 -330.00156 0.00012401962 -2.8841611e-05 0.00016663712 0.00023426335 -330.00156 0 1361540 -330.00156 -330.00156 5.83331e-05 -1.1365905e-05 0.00011683154 6.9533659e-05 -330.00156 0 Loop time of 0.694934 on 1 procs for 687 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.996838413 -330.001560286 -330.001560286 Force two-norm initial, final = 1.06094 6.19311e-07 Force max component initial, final = 1.02186 1.74395e-07 Final line search alpha, max atom move = 1 1.74395e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55828 | 0.55828 | 0.55828 | 0.0 | 80.34 Neigh | 0.05478 | 0.05478 | 0.05478 | 0.0 | 7.88 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.64 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06268 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1361540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361540 -330.06416 -330.06416 -305.76239 52.659528 -67.327636 -902.61907 -330.06416 0 1361600 -330.06993 -330.06993 -64.855718 -70.856605 -57.47637 -66.23418 -330.06993 0 1361700 -330.07003 -330.07003 -2.2030312 1.2716245 -8.1997906 0.31907234 -330.07003 0 1361800 -330.07003 -330.07003 -0.13077571 -0.97596985 0.31635159 0.26729112 -330.07003 0 1361900 -330.07003 -330.07003 0.49839632 0.4760772 0.33897594 0.6801358 -330.07003 0 1362000 -330.07003 -330.07003 0.0012344694 -0.0095047057 0.0079721884 0.0052359255 -330.07003 0 1362100 -330.07003 -330.07003 -0.00043077544 5.8804353e-05 -0.00073113311 -0.00061999757 -330.07003 0 1362175 -330.07003 -330.07003 -4.1305416e-05 -7.1742765e-05 -0.00012416871 7.1995224e-05 -330.07003 0 Loop time of 0.610951 on 1 procs for 635 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064164573 -330.070034109 -330.070034109 Force two-norm initial, final = 1.16307 2.77153e-07 Force max component initial, final = 1.11962 1.5398e-07 Final line search alpha, max atom move = 1 1.5398e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48351 | 0.48351 | 0.48351 | 0.0 | 79.14 Neigh | 0.059558 | 0.059558 | 0.059558 | 0.0 | 9.75 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 2.82 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.10 Other | | 0.0499 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 85 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 : 1362175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362175 -330.13648 -330.13648 -309.01594 66.22347 -61.90253 -931.36876 -330.13648 0 1362200 -330.14265 -330.14265 106.96995 -19.26399 275.34608 64.827768 -330.14265 0 1362300 -330.14306 -330.14306 15.669677 16.758334 18.417233 11.833465 -330.14306 0 1362400 -330.14307 -330.14307 -0.37083052 -0.26372706 -0.68296923 -0.16579526 -330.14307 0 1362500 -330.14307 -330.14307 -0.46860078 -0.70581549 0.13638543 -0.83637229 -330.14307 0 1362600 -330.14307 -330.14307 -0.077789193 -0.84188148 0.50384104 0.10467286 -330.14307 0 1362700 -330.14307 -330.14307 -0.0086294622 -0.014677153 -0.012264346 0.0010531125 -330.14307 0 1362800 -330.14307 -330.14307 -0.16712522 -0.23358725 -0.029024832 -0.23876358 -330.14307 0 1362867 -330.14307 -330.14307 0.0083603968 0.0090340481 0.0099667073 0.0060804349 -330.14307 0 Loop time of 0.704174 on 1 procs for 692 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 = -330.136482534 -330.143071218 -330.143071218 Force two-norm initial, final = 1.20182 2.55284e-05 Force max component initial, final = 1.15496 1.23564e-05 Final line search alpha, max atom move = 1 1.23564e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56724 | 0.56724 | 0.56724 | 0.0 | 80.55 Neigh | 0.043617 | 0.043617 | 0.043617 | 0.0 | 6.19 Comm | 0.026592 | 0.026592 | 0.026592 | 0.0 | 3.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.06583 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1362867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362867 -330.20872 -330.20872 -299.86545 62.352993 -56.548228 -905.40112 -330.20872 0 1362900 -330.21507 -330.21507 78.77478 76.309924 13.340529 146.67389 -330.21507 0 1363000 -330.2154 -330.2154 -4.7472681 10.150318 -18.733704 -5.6584188 -330.2154 0 1363100 -330.21541 -330.21541 0.87172076 1.9600163 -0.7328042 1.3879501 -330.21541 0 1363200 -330.21541 -330.21541 0.19492507 0.57272586 -0.046643076 0.058692414 -330.21541 0 1363300 -330.21541 -330.21541 0.0031104539 0.0030780144 0.0039657216 0.0022876257 -330.21541 0 1363400 -330.21541 -330.21541 -2.2107669e-06 -2.4352435e-05 -1.968285e-05 3.7402984e-05 -330.21541 0 1363488 -330.21541 -330.21541 -1.9752314e-07 -1.4785899e-06 1.3649027e-06 -4.7888216e-07 -330.21541 0 Loop time of 0.534309 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.208724379 -330.215409339 -330.215409339 Force two-norm initial, final = 1.16991 3.51053e-09 Force max component initial, final = 1.12246 1.83211e-09 Final line search alpha, max atom move = 1 1.83211e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4228 | 0.4228 | 0.4228 | 0.0 | 79.13 Neigh | 0.0427 | 0.0427 | 0.0427 | 0.0 | 7.99 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 3.34 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05017 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363488 -330.27437 -330.27437 -277.57689 37.760615 -51.480469 -819.01082 -330.27437 0 1363500 -330.27943 -330.27943 235.19094 68.087311 519.36553 118.11999 -330.27943 0 1363600 -330.28034 -330.28034 -0.14095661 1.4616212 -1.0293526 -0.85513847 -330.28034 0 1363700 -330.28034 -330.28034 1.0943061 0.29114448 2.4268806 0.56489313 -330.28034 0 1363800 -330.28034 -330.28034 0.056324869 0.13397212 0.032782154 0.0022203308 -330.28034 0 1363900 -330.28034 -330.28034 -0.0086383838 -0.0023722233 -0.0098353918 -0.013707536 -330.28034 0 1364000 -330.28034 -330.28034 0.00076035587 0.00044810151 0.0014455797 0.00038738643 -330.28034 0 1364093 -330.28034 -330.28034 -0.00034555584 -0.00036958915 -0.0003744302 -0.00029264817 -330.28034 0 Loop time of 0.518027 on 1 procs for 605 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 = -330.274372852 -330.280342426 -330.280342426 Force two-norm initial, final = 1.05896 8.26373e-07 Force max component initial, final = 1.0151 4.63981e-07 Final line search alpha, max atom move = 1 4.63981e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41635 | 0.41635 | 0.41635 | 0.0 | 80.37 Neigh | 0.034275 | 0.034275 | 0.034275 | 0.0 | 6.62 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 3.30 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.04955 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364093 -330.326 -330.326 -231.9523 0.31820296 -43.727904 -652.44719 -330.326 0 1364100 -330.32925 -330.32925 -31.320994 -49.300098 7.3497938 -52.012677 -330.32925 0 1364200 -330.33024 -330.33024 -3.9231878 -5.7893261 3.6997902 -9.6800274 -330.33024 0 1364300 -330.33026 -330.33026 0.31231194 0.41381231 0.094131164 0.42899235 -330.33026 0 1364400 -330.33026 -330.33026 0.0033338573 -0.01625229 0.026551604 -0.00029774167 -330.33026 0 1364420 -330.33026 -330.33026 0.054970041 0.062292479 0.038715779 0.063901866 -330.33026 0 Loop time of 0.309583 on 1 procs for 327 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 = -330.326002822 -330.330256766 -330.330256766 Force two-norm initial, final = 0.844503 0.000122052 Force max component initial, final = 0.808468 7.91982e-05 Final line search alpha, max atom move = 1 7.91982e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23426 | 0.23426 | 0.23426 | 0.0 | 75.67 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 11.36 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 3.50 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.11 Other | | 0.02889 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364420 -330.35644 -330.35644 -143.90231 -30.079781 -27.212776 -374.41438 -330.35644 0 1364500 -330.3581 -330.3581 4.1595227 10.574197 8.7958631 -6.891492 -330.3581 0 1364600 -330.35813 -330.35813 -1.2678506 1.324794 -1.6282967 -3.5000491 -330.35813 0 1364700 -330.35813 -330.35813 0.16342619 -1.0890611 0.59919432 0.98014531 -330.35813 0 1364800 -330.35814 -330.35814 0.1166567 -0.87745788 -0.036439801 1.2638678 -330.35814 0 1364900 -330.35814 -330.35814 -0.012442177 0.15479062 0.1684718 -0.36058895 -330.35814 0 1365000 -330.35814 -330.35814 -0.017886071 -0.12205316 0.014207303 0.054187641 -330.35814 0 1365100 -330.35814 -330.35814 -0.0097913491 -0.004735597 -0.028204168 0.0035657176 -330.35814 0 1365200 -330.35814 -330.35814 -7.2186465e-05 5.6367475e-05 0.00011998438 -0.00039291125 -330.35814 0 1365300 -330.35814 -330.35814 1.2848619e-07 1.7177388e-07 7.2981599e-08 1.407031e-07 -330.35814 0 1365354 -330.35814 -330.35814 -4.1657161e-10 5.7935181e-10 -8.5982745e-10 -9.692392e-10 -330.35814 0 Loop time of 0.830736 on 1 procs for 934 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 = -330.35643721 -330.358136055 -330.358136055 Force two-norm initial, final = 0.48824 5.46916e-12 Force max component initial, final = 0.463851 1.20089e-12 Final line search alpha, max atom move = 1 1.20089e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68343 | 0.68343 | 0.68343 | 0.0 | 82.27 Neigh | 0.036119 | 0.036119 | 0.036119 | 0.0 | 4.35 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 2.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.08558 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1365354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365354 -330.36051 -330.36051 17.630445 -23.166285 10.671525 65.386094 -330.36051 0 1365400 -330.36074 -330.36074 -0.40862843 -3.8425037 -0.47021259 3.086831 -330.36074 0 1365500 -330.36075 -330.36075 -1.1211215 -0.084329142 -0.41224643 -2.866789 -330.36075 0 1365600 -330.36075 -330.36075 -0.81073771 -0.81265625 -1.7920503 0.1724934 -330.36075 0 1365700 -330.36075 -330.36075 -0.74246791 0.23852346 -1.0691671 -1.3967601 -330.36075 0 1365800 -330.36075 -330.36075 0.22344943 0.15925667 0.099530768 0.41156085 -330.36075 0 1365900 -330.36075 -330.36075 -0.00054801781 -0.0041413189 -0.0053827362 0.0078800017 -330.36075 0 1366000 -330.36075 -330.36075 -5.3775928e-05 0.00012655212 -0.00033101306 4.3133156e-05 -330.36075 0 1366100 -330.36075 -330.36075 3.1302304e-05 4.2411764e-05 2.0436505e-05 3.1058641e-05 -330.36075 0 1366200 -330.36075 -330.36075 -1.1269036e-08 -9.4458522e-09 -1.995954e-08 -4.4017172e-09 -330.36075 0 1366211 -330.36075 -330.36075 9.9621967e-09 8.0977198e-09 1.5461003e-08 6.327867e-09 -330.36075 0 Loop time of 0.762286 on 1 procs for 857 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 = -330.360508112 -330.360752338 -330.360752338 Force two-norm initial, final = 0.10517 2.83831e-11 Force max component initial, final = 0.080993 1.91513e-11 Final line search alpha, max atom move = 1 1.91513e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.631 | 0.631 | 0.631 | 0.0 | 82.78 Neigh | 0.043911 | 0.043911 | 0.043911 | 0.0 | 5.76 Comm | 0.020849 | 0.020849 | 0.020849 | 0.0 | 2.74 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.11 Other | | 0.06553 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1366211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366211 -330.33654 -330.33654 187.37696 -18.936559 61.271122 519.79631 -330.33654 0 1366300 -330.33869 -330.33869 1.3607826 8.9188488 -5.4452631 0.60876205 -330.33869 0 1366400 -330.3387 -330.3387 0.31046397 -0.095722209 0.60264273 0.42447137 -330.3387 0 1366500 -330.3387 -330.3387 0.21845292 0.36243658 0.075279094 0.21764309 -330.3387 0 1366600 -330.3387 -330.3387 -0.41854174 0.11361149 -0.48734847 -0.88188825 -330.3387 0 1366700 -330.3387 -330.3387 0.0024876728 0.058660316 -0.15426195 0.10306465 -330.3387 0 1366800 -330.3387 -330.3387 0.119563 -0.19472963 0.26850236 0.28491625 -330.3387 0 1366900 -330.3387 -330.3387 0.081621188 0.056532612 0.12955627 0.058774681 -330.3387 0 1367000 -330.3387 -330.3387 0.090078116 0.10322102 0.069685215 0.097328117 -330.3387 0 1367100 -330.3387 -330.3387 -0.0030280483 -0.003428849 -0.0023615647 -0.0032937313 -330.3387 0 1367200 -330.3387 -330.3387 3.4406981e-05 3.4102165e-05 1.9171588e-05 4.994719e-05 -330.3387 0 1367300 -330.3387 -330.3387 -7.6475364e-07 -9.1078443e-07 -1.1877959e-06 -1.9568062e-07 -330.3387 0 1367320 -330.3387 -330.3387 -5.1945399e-08 -5.168996e-08 -4.5816316e-08 -5.8329922e-08 -330.3387 0 Loop time of 0.853708 on 1 procs for 1109 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 = -330.336542935 -330.338704495 -330.338704495 Force two-norm initial, final = 0.675409 1.24603e-10 Force max component initial, final = 0.643873 7.22431e-11 Final line search alpha, max atom move = 1 7.22431e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 83.68 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.11 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 3.15 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.12 Other | | 0.08456 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1367320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367320 -330.29219 -330.29219 270.55192 -51.08863 94.032804 768.7116 -330.29219 0 1367400 -330.29647 -330.29647 -15.681345 -3.2080702 -21.279804 -22.556162 -330.29647 0 1367500 -330.29652 -330.29652 -0.90154966 -2.2456598 0.50597561 -0.96496482 -330.29652 0 1367600 -330.29652 -330.29652 -1.0295275 -1.7138432 -1.7158128 0.3410735 -330.29652 0 1367700 -330.29652 -330.29652 -1.130903 -1.3013159 -0.36287631 -1.7285167 -330.29652 0 1367777 -330.29652 -330.29652 0.015349775 0.0081685818 0.011493217 0.026387526 -330.29652 0 Loop time of 0.375847 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292186757 -330.296524882 -330.296524882 Force two-norm initial, final = 1.00034 4.42682e-05 Force max component initial, final = 0.952336 3.26843e-05 Final line search alpha, max atom move = 1 3.26843e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28773 | 0.28773 | 0.28773 | 0.0 | 76.55 Neigh | 0.040702 | 0.040702 | 0.040702 | 0.0 | 10.83 Comm | 0.013121 | 0.013121 | 0.013121 | 0.0 | 3.49 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.12 Other | | 0.03378 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 105 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 : 1367777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367777 -330.23577 -330.23577 302.84719 -84.703608 111.80752 881.43766 -330.23577 0 1367800 -330.2409 -330.2409 -31.573105 -9.2437587 -40.760607 -44.71495 -330.2409 0 1367900 -330.24122 -330.24122 -1.799255 4.8794928 -3.8941126 -6.3831452 -330.24122 0 1368000 -330.24123 -330.24123 -2.2566528 -2.5341581 -4.2203695 -0.015430825 -330.24123 0 1368100 -330.24123 -330.24123 0.49436524 0.45518239 0.59438829 0.43352503 -330.24123 0 1368200 -330.24123 -330.24123 0.0016394707 0.0024173216 0.0033340381 -0.0008329475 -330.24123 0 1368300 -330.24123 -330.24123 5.6206924e-05 0.00023585052 0.0003495143 -0.00041674404 -330.24123 0 1368400 -330.24123 -330.24123 6.99943e-05 6.7196152e-05 3.7235006e-05 0.00010555174 -330.24123 0 1368500 -330.24123 -330.24123 5.4062177e-07 -3.1731597e-06 -3.625927e-06 8.420952e-06 -330.24123 0 1368594 -330.24123 -330.24123 -1.0396703e-08 -3.5167821e-08 2.627484e-08 -2.2297128e-08 -330.24123 0 Loop time of 0.73358 on 1 procs for 817 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235773789 -330.241234293 -330.241234293 Force two-norm initial, final = 1.15003 6.64761e-11 Force max component initial, final = 1.09219 4.35974e-11 Final line search alpha, max atom move = 1 4.35974e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 82.47 Neigh | 0.042331 | 0.042331 | 0.042331 | 0.0 | 5.77 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 2.96 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.11 Other | | 0.06363 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368594 -330.17397 -330.17397 308.2987 -104.20039 118.34015 910.75634 -330.17397 0 1368600 -330.17789 -330.17789 69.355109 169.20526 -70.508183 109.36825 -330.17789 0 1368700 -330.1796 -330.1796 -19.176169 -4.4815037 -41.804338 -11.242665 -330.1796 0 1368800 -330.17961 -330.17961 0.36424864 -0.61491933 0.9013871 0.80627816 -330.17961 0 1368900 -330.17961 -330.17961 0.71563309 0.86052528 0.65976954 0.62660445 -330.17961 0 1369000 -330.17961 -330.17961 -0.026366191 -0.43786193 0.59900175 -0.2402384 -330.17961 0 1369100 -330.17961 -330.17961 -0.06937988 -0.085662457 -0.068805448 -0.053671734 -330.17961 0 1369200 -330.17961 -330.17961 -0.0025551051 -0.011969835 -0.0064777881 0.010782308 -330.17961 0 1369262 -330.17961 -330.17961 -0.0019499816 0.0015987794 -0.0068345984 -0.00061412578 -330.17961 0 Loop time of 0.546005 on 1 procs for 668 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 = -330.173971222 -330.179607399 -330.179607399 Force two-norm initial, final = 1.19023 9.05184e-06 Force max component initial, final = 1.12875 8.47178e-06 Final line search alpha, max atom move = 1 8.47178e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44052 | 0.44052 | 0.44052 | 0.0 | 80.68 Neigh | 0.034345 | 0.034345 | 0.034345 | 0.0 | 6.29 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 3.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.13 Other | | 0.05227 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1369262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369262 -330.22431 -330.22431 -200.12022 -43.374527 -5.4352258 -551.5509 -330.22431 0 1369300 -330.22659 -330.22659 13.425698 11.080455 14.604297 14.592344 -330.22659 0 1369400 -330.22668 -330.22668 0.28704172 0.64522182 0.49626313 -0.2803598 -330.22668 0 1369500 -330.22668 -330.22668 0.17898606 0.38827178 0.14846359 0.00022281287 -330.22668 0 1369600 -330.22668 -330.22668 0.083431524 0.27184803 -0.13494423 0.11339077 -330.22668 0 1369700 -330.22668 -330.22668 0.012500604 -0.016768916 0.021998344 0.032272383 -330.22668 0 1369792 -330.22668 -330.22668 0.00071968023 -0.0057338656 0.010960731 -0.0030678251 -330.22668 0 Loop time of 0.443387 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.224309911 -330.226679184 -330.226679184 Force two-norm initial, final = 0.713312 1.6655e-05 Force max component initial, final = 0.683715 1.35839e-05 Final line search alpha, max atom move = 1 1.35839e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36744 | 0.36744 | 0.36744 | 0.0 | 82.87 Neigh | 0.016556 | 0.016556 | 0.016556 | 0.0 | 3.73 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 3.22 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.13 Other | | 0.04443 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1369792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369792 -330.16245 -330.16245 285.99647 -116.39384 137.52599 836.85727 -330.16245 0 1369800 -330.16588 -330.16588 244.97883 118.60843 327.93234 288.39573 -330.16588 0 1369900 -330.16718 -330.16718 0.40655408 -0.2632316 0.55448599 0.92840785 -330.16718 0 1370000 -330.1672 -330.1672 0.2194018 0.22001148 -0.28228399 0.72047792 -330.1672 0 1370100 -330.1672 -330.1672 0.048604515 0.32155146 0.46486028 -0.64059819 -330.1672 0 1370200 -330.1672 -330.1672 -0.00039814921 0.0012747359 0.0018298737 -0.0042990573 -330.1672 0 1370300 -330.1672 -330.1672 0.0020040119 0.0019845891 0.0020568567 0.0019705898 -330.1672 0 1370400 -330.1672 -330.1672 0.00041711236 0.00045566164 0.00039137878 0.00040429666 -330.1672 0 1370500 -330.1672 -330.1672 -1.7443401e-07 -3.547949e-05 7.6618255e-05 -4.1662066e-05 -330.1672 0 1370572 -330.1672 -330.1672 3.150919e-08 2.850008e-08 3.1479009e-08 3.4548482e-08 -330.1672 0 Loop time of 0.624662 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 = -330.162454002 -330.167203366 -330.167203366 Force two-norm initial, final = 1.10166 7.91529e-11 Force max component initial, final = 1.03722 4.28129e-11 Final line search alpha, max atom move = 1 4.28129e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50764 | 0.50764 | 0.50764 | 0.0 | 81.27 Neigh | 0.035925 | 0.035925 | 0.035925 | 0.0 | 5.75 Comm | 0.020346 | 0.020346 | 0.020346 | 0.0 | 3.26 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.12 Other | | 0.05985 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1370572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370572 -330.10612 -330.10612 268.30606 -99.121712 127.32048 776.71942 -330.10612 0 1370600 -330.10991 -330.10991 30.329975 15.698253 86.228803 -10.937132 -330.10991 0 1370700 -330.11012 -330.11012 -0.057350637 -0.044788583 -0.17002712 0.042763798 -330.11012 0 1370800 -330.11012 -330.11012 1.3136746 1.3601058 1.6245312 0.9563868 -330.11012 0 1370900 -330.11012 -330.11012 0.1312329 0.17126342 0.1172285 0.10520678 -330.11012 0 1371000 -330.11012 -330.11012 -0.088712542 0.045466164 -0.084085261 -0.22751853 -330.11012 0 1371100 -330.11012 -330.11012 5.8412559e-05 5.945432e-05 -1.5673917e-05 0.00013145727 -330.11012 0 1371200 -330.11012 -330.11012 -1.0415116e-05 -8.6438496e-06 -1.3700148e-05 -8.9013516e-06 -330.11012 0 1371236 -330.11012 -330.11012 -2.8667225e-05 -1.6001307e-06 -4.8344932e-05 -3.6056612e-05 -330.11012 0 Loop time of 0.540428 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 = -330.106124841 -330.110123713 -330.110123713 Force two-norm initial, final = 1.02039 7.51652e-08 Force max component initial, final = 0.962881 5.99408e-08 Final line search alpha, max atom move = 1 5.99408e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44098 | 0.44098 | 0.44098 | 0.0 | 81.60 Neigh | 0.0288 | 0.0288 | 0.0288 | 0.0 | 5.33 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 3.24 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05232 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1371236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371236 -330.05614 -330.05614 241.22443 -70.751505 112.40811 682.01668 -330.05614 0 1371300 -330.05913 -330.05913 0.55293052 4.4943269 -1.2257683 -1.6097671 -330.05913 0 1371400 -330.05917 -330.05917 0.3215771 -0.29077733 0.64146486 0.61404377 -330.05917 0 1371500 -330.05917 -330.05917 0.58985148 1.0573339 0.5382318 0.17398869 -330.05917 0 1371600 -330.05917 -330.05917 -0.52022347 -0.66189849 -0.80856824 -0.09020369 -330.05917 0 1371700 -330.05917 -330.05917 0.036087239 -0.10363111 0.041477822 0.17041501 -330.05917 0 1371800 -330.05917 -330.05917 0.00081972642 -0.0061903008 -0.00071965499 0.0093691351 -330.05917 0 1371830 -330.05917 -330.05917 1.0746074e-05 -0.00021800168 9.2404591e-05 0.00015783531 -330.05917 0 Loop time of 0.525634 on 1 procs for 594 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05613554 -330.059168664 -330.059168664 Force two-norm initial, final = 0.893325 9.65911e-07 Force max component initial, final = 0.845646 2.70391e-07 Final line search alpha, max atom move = 1 2.70391e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43418 | 0.43418 | 0.43418 | 0.0 | 82.60 Neigh | 0.028479 | 0.028479 | 0.028479 | 0.0 | 5.42 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.11 Other | | 0.04629 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 73 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 : 1371830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371830 -330.01474 -330.01474 202.23492 -45.956636 91.677049 560.98436 -330.01474 0 1371900 -330.01675 -330.01675 -9.8310347 -4.3522339 -25.025934 -0.11493625 -330.01675 0 1372000 -330.01676 -330.01676 0.40320597 -0.54752824 1.1373929 0.61975327 -330.01676 0 1372100 -330.01676 -330.01676 1.1740212 0.67068453 1.6162883 1.2350908 -330.01676 0 1372200 -330.01676 -330.01676 0.032554789 0.051629632 0.57103563 -0.5250009 -330.01676 0 1372300 -330.01676 -330.01676 0.29836489 0.22646939 0.36900729 0.299618 -330.01676 0 1372400 -330.01676 -330.01676 -0.10750145 -0.24411084 -0.06470563 -0.013687887 -330.01676 0 1372500 -330.01676 -330.01676 0.0053496147 0.036344147 0.026211385 -0.046506688 -330.01676 0 1372600 -330.01676 -330.01676 -0.010672664 -0.012523703 0.036353168 -0.055847457 -330.01676 0 1372700 -330.01676 -330.01676 -0.0010142174 -0.0033941182 0.00063038289 -0.00027891697 -330.01676 0 1372800 -330.01676 -330.01676 -0.0001064371 -0.00011870309 -0.00010438098 -9.6227227e-05 -330.01676 0 1372900 -330.01676 -330.01676 -2.3817755e-05 -2.3066872e-05 -2.2274904e-05 -2.611149e-05 -330.01676 0 1373000 -330.01676 -330.01676 -2.1128064e-08 -2.1364256e-08 -3.0324328e-08 -1.1695608e-08 -330.01676 0 1373093 -330.01676 -330.01676 4.9045208e-09 5.8098654e-09 3.4818147e-09 5.4218821e-09 -330.01676 0 Loop time of 0.966877 on 1 procs for 1263 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 = -330.014736099 -330.016764771 -330.016764771 Force two-norm initial, final = 0.732808 1.28755e-11 Force max component initial, final = 0.695705 7.20691e-12 Final line search alpha, max atom move = 1 7.20691e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82499 | 0.82499 | 0.82499 | 0.0 | 85.33 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 1.92 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 3.21 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.11 Other | | 0.09107 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1373093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373093 -329.98311 -329.98311 155.7686 -23.688214 66.926413 424.06761 -329.98311 0 1373100 -329.98389 -329.98389 -17.230112 -5.9421848 -2.2319969 -43.516155 -329.98389 0 1373200 -329.98425 -329.98425 0.66562984 -0.34266426 0.10180325 2.2377505 -329.98425 0 1373300 -329.98425 -329.98425 0.42181335 0.42830217 0.18448156 0.65265631 -329.98425 0 1373400 -329.98425 -329.98425 0.09940714 -0.13322931 0.41804324 0.01340749 -329.98425 0 1373500 -329.98425 -329.98425 -0.13557157 -0.098677129 -0.15391504 -0.15412253 -329.98425 0 1373600 -329.98425 -329.98425 0.00012051726 0.0021393248 0.0016245121 -0.0034022851 -329.98425 0 1373644 -329.98425 -329.98425 -0.0069657965 -0.0074970292 -0.0076221 -0.0057782603 -329.98425 0 Loop time of 0.389149 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.98310618 -329.984254772 -329.984254772 Force two-norm initial, final = 0.552139 1.51065e-05 Force max component initial, final = 0.525992 9.45524e-06 Final line search alpha, max atom move = 1 9.45524e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32099 | 0.32099 | 0.32099 | 0.0 | 82.49 Neigh | 0.020112 | 0.020112 | 0.020112 | 0.0 | 5.17 Comm | 0.012371 | 0.012371 | 0.012371 | 0.0 | 3.18 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.13 Other | | 0.03506 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1373644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373644 -329.9621 -329.9621 106.77813 -0.7381215 41.886406 279.1861 -329.9621 0 1373700 -329.96258 -329.96258 2.1398865 8.8230173 -5.3958228 2.992465 -329.96258 0 1373800 -329.96259 -329.96259 1.3820564 0.78226463 1.8572389 1.5066656 -329.96259 0 1373900 -329.96259 -329.96259 0.036848972 -0.63887231 0.55415569 0.19526354 -329.96259 0 1374000 -329.96259 -329.96259 0.55763172 0.47245667 0.63549688 0.56494161 -329.96259 0 1374100 -329.96259 -329.96259 -0.0034832715 -0.0082555096 0.060539791 -0.062734096 -329.96259 0 1374200 -329.96259 -329.96259 -0.062765809 -0.021772703 -0.090597753 -0.075926971 -329.96259 0 1374300 -329.96259 -329.96259 -0.0014166485 0.00053692759 0.0020363009 -0.0068231741 -329.96259 0 1374344 -329.96259 -329.96259 -0.0024233158 -0.0072977602 0.0054865874 -0.0054587746 -329.96259 0 Loop time of 0.496686 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962101232 -329.962594264 -329.962594264 Force two-norm initial, final = 0.362156 1.35792e-05 Force max component initial, final = 0.346333 9.0539e-06 Final line search alpha, max atom move = 1 9.0539e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41217 | 0.41217 | 0.41217 | 0.0 | 82.98 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 4.64 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 3.13 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.12 Other | | 0.04519 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 69 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 : 1374344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374344 -329.95249 -329.95249 50.304085 6.7939161 17.831497 126.28684 -329.95249 0 1374400 -329.9526 -329.9526 1.4918383 2.3025874 2.4671471 -0.29421957 -329.9526 0 1374500 -329.9526 -329.9526 0.38058313 0.2224156 0.73947062 0.17986318 -329.9526 0 1374600 -329.9526 -329.9526 -0.097600589 -0.071722126 -0.093432646 -0.12764699 -329.9526 0 1374700 -329.9526 -329.9526 -0.0017706145 -0.23492467 0.11894081 0.11067201 -329.9526 0 1374755 -329.9526 -329.9526 -0.024601606 -0.011195261 -0.036164895 -0.026444661 -329.9526 0 Loop time of 0.303961 on 1 procs for 411 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 = -329.952494604 -329.952597335 -329.952597335 Force two-norm initial, final = 0.16363 5.87373e-05 Force max component initial, final = 0.156674 4.48693e-05 Final line search alpha, max atom move = 1 4.48693e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25138 | 0.25138 | 0.25138 | 0.0 | 82.70 Neigh | 0.013781 | 0.013781 | 0.013781 | 0.0 | 4.53 Comm | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 3.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.13 Other | | 0.02871 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1374755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374755 -329.9546 -329.9546 -13.714094 -3.6856179 -5.7267182 -31.729945 -329.9546 0 1374800 -329.95463 -329.95463 1.3130829 0.46440186 2.0175646 1.4572823 -329.95463 0 1374900 -329.95463 -329.95463 1.049318 1.2188889 0.77336344 1.1557018 -329.95463 0 1375000 -329.95463 -329.95463 0.30843576 0.11416348 0.32994853 0.48119528 -329.95463 0 1375100 -329.95463 -329.95463 0.1439597 0.13269204 0.051333361 0.24785371 -329.95463 0 1375200 -329.95463 -329.95463 0.068248977 0.12289116 0.071658465 0.010197305 -329.95463 0 1375300 -329.95463 -329.95463 0.0072259139 0.014916298 0.0027052558 0.0040561878 -329.95463 0 1375356 -329.95463 -329.95463 0.00066104761 -0.00085105523 -0.0014664116 0.0043006097 -329.95463 0 Loop time of 0.448629 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 = -329.9546039 -329.954629682 -329.954629682 Force two-norm initial, final = 0.0460063 1.03161e-05 Force max component initial, final = 0.0393666 5.33564e-06 Final line search alpha, max atom move = 1 5.33564e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38473 | 0.38473 | 0.38473 | 0.0 | 85.76 Neigh | 0.0055666 | 0.0055666 | 0.0055666 | 0.0 | 1.24 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 3.04 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.13 Other | | 0.04404 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1375356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375356 -329.96818 -329.96818 -73.391523 -5.9723732 -29.200981 -185.00121 -329.96818 0 1375400 -329.96845 -329.96845 -0.61878043 -0.63602347 -0.83038711 -0.38993071 -329.96845 0 1375500 -329.96846 -329.96846 0.34662502 0.061387579 0.66752303 0.31096446 -329.96846 0 1375600 -329.96846 -329.96846 0.2612457 0.0076045062 0.58230909 0.19382351 -329.96846 0 1375700 -329.96846 -329.96846 0.0920048 -0.0099876478 0.22515161 0.060850435 -329.96846 0 1375800 -329.96846 -329.96846 0.011732522 0.016004346 0.00052531285 0.018667905 -329.96846 0 1375900 -329.96846 -329.96846 1.7238965e-05 -0.00037740486 0.00033029934 9.882242e-05 -329.96846 0 1376000 -329.96846 -329.96846 1.4422461e-05 1.5615555e-05 1.1843682e-05 1.5808145e-05 -329.96846 0 1376068 -329.96846 -329.96846 -2.6702736e-09 -2.9501017e-07 -5.3239299e-08 3.4023864e-07 -329.96846 0 Loop time of 0.523496 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.968184779 -329.968459157 -329.968459157 Force two-norm initial, final = 0.242724 5.84807e-10 Force max component initial, final = 0.229524 4.22123e-10 Final line search alpha, max atom move = 1 4.22123e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44748 | 0.44748 | 0.44748 | 0.0 | 85.48 Neigh | 0.0078862 | 0.0078862 | 0.0078862 | 0.0 | 1.51 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 3.05 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.13 Other | | 0.05138 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1376068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376068 -329.99259 -329.99259 -124.18283 9.8419728 -53.139701 -329.25077 -329.99259 0 1376100 -329.99337 -329.99337 15.493208 14.169429 6.5579388 25.752256 -329.99337 0 1376200 -329.9934 -329.9934 -0.19889407 0.6945025 -0.43709405 -0.85409067 -329.9934 0 1376300 -329.9934 -329.9934 -0.36005761 -0.92756885 0.46515558 -0.61775956 -329.9934 0 1376400 -329.9934 -329.9934 -0.082875108 0.057332802 -0.17452403 -0.1314341 -329.9934 0 1376423 -329.9934 -329.9934 0.028603098 0.03164038 0.029384179 0.024784736 -329.9934 0 Loop time of 0.307207 on 1 procs for 355 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 = -329.992590447 -329.993396532 -329.993396532 Force two-norm initial, final = 0.430167 0.000101783 Force max component initial, final = 0.408462 3.9247e-05 Final line search alpha, max atom move = 1 3.9247e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23372 | 0.23372 | 0.23372 | 0.0 | 76.08 Neigh | 0.035803 | 0.035803 | 0.035803 | 0.0 | 11.65 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 3.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02725 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1376423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376423 -330.02709 -330.02709 -172.36048 26.984576 -77.068096 -466.99793 -330.02709 0 1376500 -330.02867 -330.02867 -1.3962653 -2.7854857 0.87291782 -2.2762281 -330.02867 0 1376600 -330.02868 -330.02868 -1.262809 -2.3970485 -0.33433639 -1.0570422 -330.02868 0 1376700 -330.02868 -330.02868 0.17977125 0.32294572 -0.085755458 0.30212349 -330.02868 0 1376800 -330.02868 -330.02868 -0.0001627551 0.044729104 -0.048672366 0.0034549971 -330.02868 0 1376900 -330.02868 -330.02868 0.0042561894 0.004232826 0.0038856776 0.0046500648 -330.02868 0 1377000 -330.02868 -330.02868 -3.2293784e-06 -6.2034036e-06 -3.1630716e-06 -3.2165993e-07 -330.02868 0 1377051 -330.02868 -330.02868 -7.2688075e-08 6.5763336e-07 1.1018655e-06 -1.9775631e-06 -330.02868 0 Loop time of 0.499639 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.027093218 -330.028684468 -330.028684468 Force two-norm initial, final = 0.609883 2.9837e-09 Force max component initial, final = 0.579286 2.4532e-09 Final line search alpha, max atom move = 1 2.4532e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41176 | 0.41176 | 0.41176 | 0.0 | 82.41 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 4.83 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 3.20 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.13 Other | | 0.04698 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1377051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377051 -330.07098 -330.07098 -216.93491 41.854755 -98.043672 -594.61581 -330.07098 0 1377100 -330.07348 -330.07348 -3.9047439 -35.569245 32.681956 -8.8269427 -330.07348 0 1377200 -330.07355 -330.07355 -0.36810577 -1.1725527 0.99591684 -0.92768146 -330.07355 0 1377300 -330.07355 -330.07355 -1.7548647 -2.4571742 -2.3961685 -0.41125146 -330.07355 0 1377400 -330.07355 -330.07355 -0.54801932 -0.40579518 -0.32093591 -0.91732687 -330.07355 0 1377500 -330.07355 -330.07355 0.0056184901 0.12680232 -0.0021434172 -0.10780344 -330.07355 0 1377600 -330.07355 -330.07355 0.01253075 0.017219107 0.0097142219 0.010658921 -330.07355 0 1377700 -330.07355 -330.07355 0.00012643145 0.00067799754 -0.00012388384 -0.00017481936 -330.07355 0 1377800 -330.07355 -330.07355 -6.3049307e-06 -0.00051771589 0.00050087852 -2.0774125e-06 -330.07355 0 1377900 -330.07355 -330.07355 1.8528965e-08 2.4736794e-08 8.1248609e-09 2.2725239e-08 -330.07355 0 1377966 -330.07355 -330.07355 5.6862161e-10 -8.2839149e-10 -1.9281356e-09 4.462392e-09 -330.07355 0 Loop time of 0.656625 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 = -330.070975342 -330.073548591 -330.073548591 Force two-norm initial, final = 0.776056 1.48334e-11 Force max component initial, final = 0.737478 5.53501e-12 Final line search alpha, max atom move = 1 5.53501e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54969 | 0.54969 | 0.54969 | 0.0 | 83.71 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 3.97 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.12 Other | | 0.05982 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 69 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 : 1377966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377966 -330.12291 -330.12291 -249.67155 63.372864 -112.93119 -699.45633 -330.12291 0 1378000 -330.12632 -330.12632 -8.0309135 7.8020411 -45.473515 13.578733 -330.12632 0 1378100 -330.1265 -330.1265 14.177629 23.742219 12.748324 6.0423443 -330.1265 0 1378200 -330.1265 -330.1265 1.1245358 0.58153206 2.9600232 -0.16794773 -330.1265 0 1378300 -330.1265 -330.1265 1.7644599 2.085936 3.6744851 -0.46704131 -330.1265 0 1378400 -330.1265 -330.1265 0.090119802 0.32735478 0.12374397 -0.18073934 -330.1265 0 1378500 -330.1265 -330.1265 -0.0011796764 -0.023033663 0.015416662 0.004077972 -330.1265 0 1378600 -330.1265 -330.1265 -0.00022994446 -0.0039320146 0.00068939613 0.002552785 -330.1265 0 1378700 -330.1265 -330.1265 6.3624305e-07 -2.0606409e-05 -2.5231237e-05 4.7746376e-05 -330.1265 0 1378753 -330.1265 -330.1265 -1.8290769e-08 1.4302599e-06 1.2098694e-06 -2.6950016e-06 -330.1265 0 Loop time of 0.567629 on 1 procs for 787 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122906741 -330.126502484 -330.126502484 Force two-norm initial, final = 0.913006 4.17054e-09 Force max component initial, final = 0.867344 3.34231e-09 Final line search alpha, max atom move = 1 3.34231e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46069 | 0.46069 | 0.46069 | 0.0 | 81.16 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 6.86 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 3.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.12 Other | | 0.04912 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1378753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378753 -330.18029 -330.18029 -268.17727 85.352704 -122.40935 -767.47516 -330.18029 0 1378800 -330.18463 -330.18463 -2.2775681 -17.483397 8.7993615 1.8513314 -330.18463 0 1378900 -330.18473 -330.18473 0.27916222 0.4360704 -0.8654679 1.2668842 -330.18473 0 1379000 -330.18473 -330.18473 0.4196782 0.52332479 0.60582578 0.12988402 -330.18473 0 1379100 -330.18473 -330.18473 0.84961154 0.018099499 1.825889 0.70484615 -330.18473 0 1379200 -330.18473 -330.18473 0.099322919 0.18489214 0.0036848999 0.10939172 -330.18473 0 1379300 -330.18473 -330.18473 0.0084783859 0.016627148 0.01601637 -0.0072083607 -330.18473 0 1379400 -330.18473 -330.18473 0.07288289 0.047064458 0.10243461 0.069149597 -330.18473 0 1379487 -330.18473 -330.18473 0.00026221355 0.015063113 -0.013922992 -0.00035348073 -330.18473 0 Loop time of 0.527591 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 = -330.180289284 -330.184731344 -330.184731344 Force two-norm initial, final = 1.00324 2.55113e-05 Force max component initial, final = 0.951485 1.86663e-05 Final line search alpha, max atom move = 1 1.86663e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43259 | 0.43259 | 0.43259 | 0.0 | 81.99 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 5.70 Comm | 0.016684 | 0.016684 | 0.016684 | 0.0 | 3.16 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04748 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 85 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 : 1379487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379487 -330.23905 -330.23905 -271.8427 96.49319 -127.42791 -784.59337 -330.23905 0 1379500 -330.24331 -330.24331 59.770459 81.258069 34.62424 63.429068 -330.24331 0 1379600 -330.24389 -330.24389 -0.31055888 -8.5241334 5.5233322 2.0691246 -330.24389 0 1379700 -330.24391 -330.24391 -0.86466139 -0.38905407 -1.2120175 -0.99291261 -330.24391 0 1379800 -330.24391 -330.24391 -1.0198864 -1.1235409 0.045486059 -1.9816043 -330.24391 0 1379900 -330.24391 -330.24391 0.073755263 0.30967767 -0.1573819 0.068970029 -330.24391 0 1380000 -330.24391 -330.24391 0.046148935 0.033630282 -0.10162069 0.20643721 -330.24391 0 1380100 -330.24391 -330.24391 0.00037287494 0.010835271 -0.010135914 0.00041926796 -330.24391 0 1380200 -330.24391 -330.24391 -0.007450769 -0.0072237282 -0.019938285 0.0048097063 -330.24391 0 1380300 -330.24391 -330.24391 3.5112346e-09 -1.0758702e-07 3.9870949e-07 -2.8058877e-07 -330.24391 0 1380392 -330.24391 -330.24391 -6.2724132e-09 -2.8063884e-09 -6.0607e-09 -9.9501511e-09 -330.24391 0 Loop time of 0.67655 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23904994 -330.243908163 -330.243908163 Force two-norm initial, final = 1.02797 1.87727e-11 Force max component initial, final = 0.972487 1.23355e-11 Final line search alpha, max atom move = 1 1.23355e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56056 | 0.56056 | 0.56056 | 0.0 | 82.86 Neigh | 0.032599 | 0.032599 | 0.032599 | 0.0 | 4.82 Comm | 0.020866 | 0.020866 | 0.020866 | 0.0 | 3.08 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06155 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1380392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380392 -330.29352 -330.29352 -256.01472 94.966463 -125.6584 -737.35223 -330.29352 0 1380400 -330.29706 -330.29706 -39.962878 -108.85234 -170.40431 159.36802 -330.29706 0 1380500 -330.2981 -330.2981 -0.63772414 0.30261538 0.21163279 -2.4274206 -330.2981 0 1380600 -330.2981 -330.2981 -0.94144444 -2.8456378 -1.7127682 1.7340727 -330.2981 0 1380700 -330.2981 -330.2981 -0.13222622 -0.047298744 -0.079288931 -0.27009098 -330.2981 0 1380800 -330.2981 -330.2981 0.0018049486 0.034609363 -0.016767098 -0.012427419 -330.2981 0 1380900 -330.2981 -330.2981 0.001193304 0.0014056025 0.0012155583 0.00095875109 -330.2981 0 1380930 -330.2981 -330.2981 0.0002656514 0.00014184906 0.00033858704 0.00031651812 -330.2981 0 Loop time of 0.414861 on 1 procs for 538 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 = -330.293515178 -330.298102894 -330.298102894 Force two-norm initial, final = 0.969033 6.5258e-07 Force max component initial, final = 0.913727 4.19521e-07 Final line search alpha, max atom move = 1 4.19521e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33653 | 0.33653 | 0.33653 | 0.0 | 81.12 Neigh | 0.027488 | 0.027488 | 0.027488 | 0.0 | 6.63 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 3.19 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.12 Other | | 0.03699 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380930 -330.33651 -330.33651 -212.65891 84.871307 -112.89537 -609.95265 -330.33651 0 1381000 -330.33987 -330.33987 -2.8923582 -12.419688 23.090454 -19.347841 -330.33987 0 1381100 -330.33996 -330.33996 -1.2629666 -3.7524021 3.7060217 -3.7425194 -330.33996 0 1381200 -330.33996 -330.33996 1.1583058 1.0201785 1.1286634 1.3260755 -330.33996 0 1381300 -330.33996 -330.33996 0.043408267 0.059206802 0.11898972 -0.047971718 -330.33996 0 1381400 -330.33996 -330.33996 0.00077507606 -0.0068063849 0.005885153 0.0032464601 -330.33996 0 1381443 -330.33996 -330.33996 -6.2808521e-05 -0.00068699639 -0.00038825288 0.00088682371 -330.33996 0 Loop time of 0.392785 on 1 procs for 513 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 = -330.336509301 -330.339962664 -330.339962664 Force two-norm initial, final = 0.805687 2.12859e-06 Force max component initial, final = 0.755694 1.09893e-06 Final line search alpha, max atom move = 1 1.09893e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30229 | 0.30229 | 0.30229 | 0.0 | 76.96 Neigh | 0.044632 | 0.044632 | 0.044632 | 0.0 | 11.36 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 3.35 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.11 Other | | 0.03223 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1381443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381443 -330.36024 -330.36024 -128.00627 74.902955 -84.329109 -374.59265 -330.36024 0 1381500 -330.36172 -330.36172 -3.5955169 26.173505 -5.4703562 -31.4897 -330.36172 0 1381600 -330.36177 -330.36177 -0.42398118 -1.1190987 -0.40863706 0.25579223 -330.36177 0 1381700 -330.36178 -330.36178 -0.12827637 1.3910247 -0.003237072 -1.7726167 -330.36178 0 1381800 -330.36178 -330.36178 -0.15915042 -0.47514864 -0.56043892 0.55813631 -330.36178 0 1381900 -330.36178 -330.36178 -0.059913608 -0.042303694 -0.074689737 -0.062747392 -330.36178 0 1382000 -330.36178 -330.36178 -6.1201809e-06 -6.1619662e-05 -8.3264488e-05 0.00012652361 -330.36178 0 1382100 -330.36178 -330.36178 1.7636098e-07 3.68869e-06 -2.2087968e-06 -9.5081025e-07 -330.36178 0 1382200 -330.36178 -330.36178 -1.6535328e-08 -4.4757409e-08 -1.8327605e-08 1.347903e-08 -330.36178 0 1382222 -330.36178 -330.36178 -4.2649314e-09 -1.2587327e-09 -1.7503857e-09 -9.7856757e-09 -330.36178 0 Loop time of 0.582008 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360236411 -330.361777942 -330.361777942 Force two-norm initial, final = 0.504466 1.41664e-11 Force max component initial, final = 0.464013 1.21233e-11 Final line search alpha, max atom move = 1 1.21233e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48151 | 0.48151 | 0.48151 | 0.0 | 82.73 Neigh | 0.029053 | 0.029053 | 0.029053 | 0.0 | 4.99 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.11 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.0525 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 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 : 1382222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382222 -330.3583 -330.3583 28.196812 89.991301 -37.555251 32.154385 -330.3583 0 1382300 -330.35854 -330.35854 -0.86505188 -2.9437493 1.9353899 -1.5867963 -330.35854 0 1382400 -330.35855 -330.35855 6.7949136 0.019585266 6.8554421 13.509713 -330.35855 0 1382500 -330.35855 -330.35855 0.52370052 1.0875657 0.80056154 -0.31702563 -330.35855 0 1382600 -330.35855 -330.35855 0.22789926 -0.094375426 1.7362996 -0.95822639 -330.35855 0 1382700 -330.35855 -330.35855 0.038258071 0.017432771 -0.0090513174 0.10639276 -330.35855 0 1382800 -330.35855 -330.35855 0.00027545177 0.00025920075 0.00033483845 0.00023231612 -330.35855 0 1382900 -330.35855 -330.35855 -6.3311855e-07 -1.2514405e-06 1.3690954e-06 -2.0170106e-06 -330.35855 0 1383000 -330.35855 -330.35855 1.0276997e-08 9.8562137e-08 7.0366031e-08 -1.3809718e-07 -330.35855 0 1383083 -330.35855 -330.35855 7.2703188e-09 7.7063206e-09 4.3853885e-09 9.7192472e-09 -330.35855 0 Loop time of 0.642151 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358299479 -330.358548236 -330.358548236 Force two-norm initial, final = 0.139111 1.83782e-11 Force max component initial, final = 0.11146 1.20381e-11 Final line search alpha, max atom move = 1 1.20381e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54142 | 0.54142 | 0.54142 | 0.0 | 84.31 Neigh | 0.020394 | 0.020394 | 0.020394 | 0.0 | 3.18 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 3.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.12 Other | | 0.06007 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383083 -330.32701 -330.32701 245.34149 128.5031 13.594908 593.92648 -330.32701 0 1383100 -330.3296 -330.3296 -35.657507 -6.8433183 -115.99189 15.862682 -330.3296 0 1383200 -330.32982 -330.32982 3.6451351 1.6802442 2.6207338 6.6344273 -330.32982 0 1383300 -330.32982 -330.32982 -0.14758175 -0.43152932 0.58738139 -0.59859731 -330.32982 0 1383400 -330.32982 -330.32982 0.016866044 0.020108857 0.050411682 -0.019922407 -330.32982 0 1383500 -330.32982 -330.32982 -0.0064120079 0.022725056 -0.0046475708 -0.037313509 -330.32982 0 1383600 -330.32982 -330.32982 -0.0031790118 -0.0020857664 -0.0032148376 -0.0042364315 -330.32982 0 1383693 -330.32982 -330.32982 0.00018348885 0.00041146331 0.00031900746 -0.00018000421 -330.32982 0 Loop time of 0.55445 on 1 procs for 610 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 = -330.327014111 -330.32982412 -330.32982412 Force two-norm initial, final = 0.782491 7.33849e-07 Force max component initial, final = 0.735632 5.09759e-07 Final line search alpha, max atom move = 1 5.09759e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45648 | 0.45648 | 0.45648 | 0.0 | 82.33 Neigh | 0.029838 | 0.029838 | 0.029838 | 0.0 | 5.38 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.70 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.0525 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1383693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383693 -330.27328 -330.27328 347.68098 87.06316 40.100928 915.87884 -330.27328 0 1383700 -330.27748 -330.27748 -35.130548 8.4707535 13.483606 -127.346 -330.27748 0 1383800 -330.27928 -330.27928 2.1506366 2.1284235 0.96505688 3.3584294 -330.27928 0 1383900 -330.27928 -330.27928 1.1959837 0.12195274 3.1399377 0.3260606 -330.27928 0 1384000 -330.27928 -330.27928 2.0511915 3.9678336 0.63512244 1.5506186 -330.27928 0 1384100 -330.27928 -330.27928 -1.0448231 -0.72185127 -1.3645015 -1.0481165 -330.27928 0 1384200 -330.27928 -330.27928 -0.057967194 -0.21565856 0.13958862 -0.097831636 -330.27928 0 1384300 -330.27928 -330.27928 -0.024951582 -0.13263946 0.04347232 0.014312392 -330.27928 0 1384400 -330.27928 -330.27928 -0.0027108661 0.027056987 -0.041396212 0.0062066272 -330.27928 0 1384500 -330.27928 -330.27928 -2.1361313e-06 -4.4518631e-06 -1.5013332e-05 1.3056801e-05 -330.27928 0 1384600 -330.27928 -330.27928 -1.7102437e-07 -1.6140352e-07 -1.2166684e-07 -2.3000275e-07 -330.27928 0 1384694 -330.27928 -330.27928 -4.0432004e-08 -4.9606956e-08 -3.535819e-08 -3.6330866e-08 -330.27928 0 Loop time of 0.887927 on 1 procs for 1001 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 = -330.273276135 -330.279281673 -330.279281673 Force two-norm initial, final = 1.18611 8.82748e-11 Force max component initial, final = 1.13461 6.14801e-11 Final line search alpha, max atom move = 1 6.14801e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7561 | 0.7561 | 0.7561 | 0.0 | 85.15 Neigh | 0.035731 | 0.035731 | 0.035731 | 0.0 | 4.02 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 2.70 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.10 Other | | 0.07102 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1384694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384694 -330.20601 -330.20601 378.75063 18.396764 51.327684 1066.5275 -330.20601 0 1384700 -330.21144 -330.21144 68.496776 74.784022 -17.572207 148.27851 -330.21144 0 1384800 -330.21374 -330.21374 -2.0568898 8.5650109 -31.66386 16.92818 -330.21374 0 1384900 -330.21378 -330.21378 0.085834138 0.44741924 0.13292507 -0.3228419 -330.21378 0 1385000 -330.21378 -330.21378 -0.55174966 -1.0411676 -0.012896028 -0.60118529 -330.21378 0 1385100 -330.21378 -330.21378 -0.00090379022 -0.0054812544 0.019192382 -0.016422498 -330.21378 0 1385200 -330.21378 -330.21378 -7.1429793e-05 -0.00010928729 -9.0291858e-05 -1.4710236e-05 -330.21378 0 1385300 -330.21378 -330.21378 -2.5040044e-05 -1.9368858e-05 -1.8365882e-05 -3.7385393e-05 -330.21378 0 1385400 -330.21378 -330.21378 -9.8323179e-07 -9.2034543e-07 -8.345543e-07 -1.1947956e-06 -330.21378 0 1385500 -330.21378 -330.21378 -5.014178e-08 -8.0067826e-08 -5.3297573e-08 -1.7059942e-08 -330.21378 0 1385600 -330.21378 -330.21378 2.0148405e-09 -5.3329791e-09 1.6007023e-08 -4.6295221e-09 -330.21378 0 1385688 -330.21378 -330.21378 4.8951591e-09 7.0200073e-09 6.5708927e-09 1.0945773e-09 -330.21378 0 Loop time of 0.874069 on 1 procs for 994 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 = -330.206009337 -330.213776808 -330.213776808 Force two-norm initial, final = 1.37588 2.04038e-11 Force max component initial, final = 1.32157 8.70311e-12 Final line search alpha, max atom move = 1 8.70311e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73594 | 0.73594 | 0.73594 | 0.0 | 84.20 Neigh | 0.029232 | 0.029232 | 0.029232 | 0.0 | 3.34 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 2.63 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.08479 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1385688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385688 -330.13216 -330.13216 379.12609 -38.340305 56.076489 1119.6421 -330.13216 0 1385700 -330.1395 -330.1395 2.1550106 3.2416296 28.965309 -25.741907 -330.1395 0 1385800 -330.14039 -330.14039 -2.6249052 -2.8337039 -2.1354806 -2.9055311 -330.14039 0 1385900 -330.14042 -330.14042 -0.43267298 -0.18559548 -0.60082964 -0.51159383 -330.14042 0 1386000 -330.14042 -330.14042 1.0032597 0.91748437 0.60395014 1.4883446 -330.14042 0 1386100 -330.14042 -330.14042 0.22674665 0.3366931 0.078248794 0.26529806 -330.14042 0 1386200 -330.14042 -330.14042 0.00010319132 -0.0015192917 0.00031130772 0.0015175579 -330.14042 0 1386300 -330.14042 -330.14042 5.9401109e-05 0.00011077863 5.3595789e-05 1.3828906e-05 -330.14042 0 1386400 -330.14042 -330.14042 1.8387324e-07 7.1683746e-07 8.9625869e-08 -2.5484361e-07 -330.14042 0 1386485 -330.14042 -330.14042 1.2764934e-08 1.3069513e-08 8.2907464e-09 1.6934542e-08 -330.14042 0 Loop time of 0.720392 on 1 procs for 797 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 = -330.132155073 -330.140417453 -330.140417453 Force two-norm initial, final = 1.44457 3.41395e-11 Force max component initial, final = 1.38775 2.09848e-11 Final line search alpha, max atom move = 1 2.09848e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 81.45 Neigh | 0.033804 | 0.033804 | 0.033804 | 0.0 | 4.69 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 2.78 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.11 Other | | 0.07888 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386485 -330.05754 -330.05754 367.49193 -68.068547 59.773368 1110.771 -330.05754 0 1386500 -330.06463 -330.06463 -23.258008 205.63955 -169.54986 -105.86371 -330.06463 0 1386600 -330.0654 -330.0654 5.7763501 14.009438 -8.2769352 11.596547 -330.0654 0 1386700 -330.06541 -330.06541 -0.17998935 0.39713737 -0.69241861 -0.24468681 -330.06541 0 1386800 -330.06541 -330.06541 0.069963099 0.072347979 0.062492784 0.075048533 -330.06541 0 1386831 -330.06541 -330.06541 4.0911284e-06 -0.0022831602 0.00088024815 0.0014151854 -330.06541 0 Loop time of 0.365449 on 1 procs for 346 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.05754039 -330.065413681 -330.065413681 Force two-norm initial, final = 1.43403 1.45552e-05 Force max component initial, final = 1.37713 3.13428e-06 Final line search alpha, max atom move = 1 3.13428e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2454 | 0.2454 | 0.2454 | 0.0 | 67.15 Neigh | 0.075929 | 0.075929 | 0.075929 | 0.0 | 20.78 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 2.67 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.08 Other | | 0.03399 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 105 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 : 1386831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386831 -329.98688 -329.98688 350.23437 -70.203147 64.158778 1056.7475 -329.98688 0 1386900 -329.99372 -329.99372 -9.8543041 -25.553507 16.348971 -20.358376 -329.99372 0 1387000 -329.9938 -329.9938 0.35873638 0.34436986 0.34957701 0.38226227 -329.9938 0 1387100 -329.9938 -329.9938 0.022289105 -0.24268868 0.035200552 0.27435544 -329.9938 0 1387200 -329.99381 -329.99381 0.031652931 0.053332141 -0.0029540081 0.044580659 -329.99381 0 1387300 -329.99381 -329.99381 0.00094471115 0.0029872132 0.0028373454 -0.0029904252 -329.99381 0 1387400 -329.99381 -329.99381 0.00042710012 0.00060293433 0.0002772319 0.00040113413 -329.99381 0 1387442 -329.99381 -329.99381 -1.8475287e-06 -2.6295905e-05 -5.2971137e-05 7.3724456e-05 -329.99381 0 Loop time of 0.505751 on 1 procs for 611 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 = -329.986882555 -329.993805079 -329.993805079 Force two-norm initial, final = 1.36398 1.17592e-07 Force max component initial, final = 1.3105 9.14113e-08 Final line search alpha, max atom move = 1 9.14113e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41006 | 0.41006 | 0.41006 | 0.0 | 81.08 Neigh | 0.022936 | 0.022936 | 0.022936 | 0.0 | 4.54 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 4.37 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.11 Other | | 0.05002 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1387442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387442 -329.92364 -329.92364 324.27729 -58.447776 66.639496 964.64016 -329.92364 0 1387500 -329.92917 -329.92917 -13.302238 -16.989826 -8.2933016 -14.623587 -329.92917 0 1387600 -329.92927 -329.92927 -0.02390075 -0.9658411 -0.72426555 1.6184044 -329.92927 0 1387700 -329.92927 -329.92927 -0.73954194 -1.0503637 -0.072610792 -1.0956513 -329.92927 0 1387800 -329.92927 -329.92927 0.042983863 0.048863295 0.064756141 0.015332154 -329.92927 0 1387900 -329.92927 -329.92927 -0.013879719 0.034544017 0.026361576 -0.10254475 -329.92927 0 1388000 -329.92927 -329.92927 0.00065349076 -0.0001527016 0.0020199096 9.3264243e-05 -329.92927 0 1388100 -329.92927 -329.92927 -5.3088303e-07 -9.7764201e-06 -2.5294392e-05 3.3478163e-05 -329.92927 0 1388200 -329.92927 -329.92927 3.1980216e-07 3.6888459e-07 3.6023658e-07 2.302853e-07 -329.92927 0 1388275 -329.92927 -329.92927 1.075657e-08 3.0334509e-09 1.5368816e-08 1.3867443e-08 -329.92927 0 Loop time of 0.715776 on 1 procs for 833 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 = -329.92364276 -329.929273628 -329.929273628 Force two-norm initial, final = 1.2442 3.28199e-11 Force max component initial, final = 1.1966 1.9069e-11 Final line search alpha, max atom move = 1 1.9069e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58671 | 0.58671 | 0.58671 | 0.0 | 81.97 Neigh | 0.028489 | 0.028489 | 0.028489 | 0.0 | 3.98 Comm | 0.023798 | 0.023798 | 0.023798 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.11 Other | | 0.07583 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 73 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 : 1388275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388275 -329.86972 -329.86972 283.27774 -52.169597 62.803882 839.19894 -329.86972 0 1388300 -329.87365 -329.87365 -7.6250352 -0.99395776 -6.3825576 -15.49859 -329.87365 0 1388400 -329.87389 -329.87389 2.7948221 3.5156291 6.2848036 -1.4159662 -329.87389 0 1388500 -329.8739 -329.8739 0.42782168 0.42694049 0.34713385 0.5093907 -329.8739 0 1388600 -329.8739 -329.8739 0.024948776 0.13818989 0.097980913 -0.16132447 -329.8739 0 1388700 -329.8739 -329.8739 0.011004582 -0.026691204 0.046206994 0.013497957 -329.8739 0 1388800 -329.8739 -329.8739 -0.0020036109 -0.029062948 -0.010647996 0.033700111 -329.8739 0 1388900 -329.8739 -329.8739 -0.00025929536 -0.0028267237 0.00099954469 0.0010492929 -329.8739 0 1388986 -329.8739 -329.8739 -0.00021191204 -0.00021548368 -0.00020547673 -0.00021477572 -329.8739 0 Loop time of 0.549548 on 1 procs for 711 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 = -329.86971601 -329.873899059 -329.873899059 Force two-norm initial, final = 1.08208 4.63257e-07 Force max component initial, final = 1.04127 2.67467e-07 Final line search alpha, max atom move = 1 2.67467e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44529 | 0.44529 | 0.44529 | 0.0 | 81.03 Neigh | 0.039366 | 0.039366 | 0.039366 | 0.0 | 7.16 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 3.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.04756 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 Neighbor list builds = 82 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 : 1388986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388986 -329.82557 -329.82557 230.58481 -51.530496 52.77422 690.5107 -329.82557 0 1389000 -329.82802 -329.82802 23.250875 22.81132 -2.3696272 49.310932 -329.82802 0 1389100 -329.82836 -329.82836 1.173008 -0.88213475 5.1103212 -0.70916232 -329.82836 0 1389200 -329.82836 -329.82836 0.27494129 -1.0590939 1.5824204 0.30149746 -329.82836 0 1389300 -329.82836 -329.82836 2.340311 1.6433727 0.94490484 4.4326554 -329.82836 0 1389400 -329.82837 -329.82837 1.3978449 0.10159072 2.1444549 1.947489 -329.82837 0 1389500 -329.82837 -329.82837 0.21828594 -0.087828452 0.47238186 0.27030441 -329.82837 0 1389600 -329.82837 -329.82837 0.053419689 0.0092528221 0.17137024 -0.020363999 -329.82837 0 1389700 -329.82837 -329.82837 0.015728868 0.050878493 0.03572132 -0.039413208 -329.82837 0 1389800 -329.82837 -329.82837 3.9146971e-07 -1.1978929e-05 -3.1775996e-06 1.6330937e-05 -329.82837 0 1389900 -329.82837 -329.82837 -4.6598524e-09 -7.7086297e-09 6.0325465e-09 -1.2303474e-08 -329.82837 0 1389966 -329.82837 -329.82837 -1.9444375e-08 -2.0612654e-08 -1.1171613e-08 -2.6548856e-08 -329.82837 0 Loop time of 0.742987 on 1 procs for 980 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 = -329.825569302 -329.828366116 -329.828366116 Force two-norm initial, final = 0.890596 4.46678e-11 Force max component initial, final = 0.856979 3.29463e-11 Final line search alpha, max atom move = 1 3.29463e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6166 | 0.6166 | 0.6166 | 0.0 | 82.99 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 4.38 Comm | 0.023081 | 0.023081 | 0.023081 | 0.0 | 3.11 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.12 Other | | 0.06972 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 87 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 : 1389966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389966 -329.79119 -329.79119 178.04492 -38.688131 40.580462 532.24243 -329.79119 0 1390000 -329.79275 -329.79275 12.872571 4.0856135 45.82651 -11.294409 -329.79275 0 1390100 -329.79284 -329.79284 0.11930099 -2.167278 0.3400506 2.1851304 -329.79284 0 1390200 -329.79284 -329.79284 1.3912336 0.044704544 2.1002071 2.0287893 -329.79284 0 1390300 -329.79284 -329.79284 0.97314378 1.2433681 1.296925 0.37913821 -329.79284 0 1390400 -329.79284 -329.79284 -0.00058786313 -0.0020969151 0.0040793581 -0.0037460324 -329.79284 0 1390500 -329.79284 -329.79284 -0.00031037252 -0.0040708946 0.0028876124 0.00025216457 -329.79284 0 1390600 -329.79284 -329.79284 -2.6988804e-06 -3.2955581e-05 -2.1526435e-05 4.6385374e-05 -329.79284 0 1390632 -329.79284 -329.79284 -8.3092656e-07 2.1060634e-05 -1.0517017e-05 -1.3036396e-05 -329.79284 0 Loop time of 0.566318 on 1 procs for 666 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 = -329.791190227 -329.792843073 -329.792843073 Force two-norm initial, final = 0.68606 3.48321e-08 Force max component initial, final = 0.660684 2.61489e-08 Final line search alpha, max atom move = 1 2.61489e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46519 | 0.46519 | 0.46519 | 0.0 | 82.14 Neigh | 0.03969 | 0.03969 | 0.03969 | 0.0 | 7.01 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.93 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.04417 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 113 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 : 1390632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390632 -329.76695 -329.76695 129.92571 -9.911323 28.342989 371.34546 -329.76695 0 1390700 -329.76774 -329.76774 19.989163 12.298057 33.122352 14.54708 -329.76774 0 1390800 -329.76775 -329.76775 -2.4301929 -2.0791857 -4.5699552 -0.64143777 -329.76775 0 1390900 -329.76775 -329.76775 -0.44392072 -0.54923247 -0.58818302 -0.19434665 -329.76775 0 1391000 -329.76776 -329.76776 -0.2437979 0.39706664 -1.3296644 0.20120406 -329.76776 0 1391100 -329.76776 -329.76776 0.49110863 0.72757573 0.48499796 0.26075222 -329.76776 0 1391200 -329.76776 -329.76776 0.0087330068 0.03106296 0.017330106 -0.022194046 -329.76776 0 1391300 -329.76776 -329.76776 0.0008539808 0.0085774597 3.1286705e-06 -0.0060186459 -329.76776 0 1391400 -329.76776 -329.76776 1.5047388e-07 5.2440305e-06 6.4327349e-06 -1.1225344e-05 -329.76776 0 1391440 -329.76776 -329.76776 4.0857541e-09 -1.3784778e-07 -9.5174118e-08 2.4527916e-07 -329.76776 0 Loop time of 0.706547 on 1 procs for 808 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 = -329.766947125 -329.767755448 -329.767755448 Force two-norm initial, final = 0.477557 7.1501e-10 Force max component initial, final = 0.46103 3.04507e-10 Final line search alpha, max atom move = 1 3.04507e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59369 | 0.59369 | 0.59369 | 0.0 | 84.03 Neigh | 0.025114 | 0.025114 | 0.025114 | 0.0 | 3.55 Comm | 0.019381 | 0.019381 | 0.019381 | 0.0 | 2.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.11 Other | | 0.06746 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391440 -329.75359 -329.75359 77.712247 11.646062 16.003605 205.48708 -329.75359 0 1391500 -329.75384 -329.75384 -0.59719611 -1.2256519 -0.22973846 -0.33619791 -329.75384 0 1391600 -329.75384 -329.75384 0.22052887 0.1391196 -1.216737 1.739204 -329.75384 0 1391700 -329.75384 -329.75384 -0.00070627428 -0.0034000099 0.0037733412 -0.0024921542 -329.75384 0 1391800 -329.75384 -329.75384 0.00051727578 0.00051453172 0.00051549279 0.00052180284 -329.75384 0 1391900 -329.75384 -329.75384 -6.557235e-07 -8.4046961e-07 -4.9095833e-07 -6.3574257e-07 -329.75384 0 1391992 -329.75384 -329.75384 8.8571793e-09 7.7136441e-09 5.0801777e-09 1.3777716e-08 -329.75384 0 Loop time of 0.514334 on 1 procs for 552 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 = -329.753585699 -329.753841687 -329.753841687 Force two-norm initial, final = 0.264734 2.48497e-11 Force max component initial, final = 0.255144 1.7107e-11 Final line search alpha, max atom move = 1 1.7107e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41916 | 0.41916 | 0.41916 | 0.0 | 81.50 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 5.09 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 3.14 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.13 Other | | 0.05213 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1391992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391992 -329.75162 -329.75162 13.344686 4.2225054 3.1479142 32.663639 -329.75162 0 1392000 -329.75164 -329.75164 -1.9954064 -3.9138102 -3.8616302 1.7892213 -329.75164 0 1392100 -329.75164 -329.75164 0.24675819 0.10559277 0.27055754 0.36412425 -329.75164 0 1392200 -329.75164 -329.75164 0.49436938 0.42712929 0.46086702 0.59511184 -329.75164 0 1392300 -329.75164 -329.75164 0.37950608 0.21253313 0.41856617 0.50741895 -329.75164 0 1392400 -329.75164 -329.75164 -0.29943844 0.16474816 -0.34568146 -0.71738202 -329.75164 0 1392500 -329.75164 -329.75164 -0.37004423 -0.44181496 -0.21351008 -0.45480764 -329.75164 0 1392600 -329.75164 -329.75164 -0.099431398 0.1378423 -0.26088887 -0.17524762 -329.75164 0 1392700 -329.75164 -329.75164 -0.0044099533 -0.00053661094 0.005544339 -0.018237588 -329.75164 0 1392800 -329.75164 -329.75164 0.00064193979 0.0018543061 -0.0039931161 0.0040646294 -329.75164 0 1392900 -329.75164 -329.75164 1.6026131e-05 4.5741742e-05 -3.4675941e-06 5.804245e-06 -329.75164 0 1393000 -329.75164 -329.75164 2.546165e-07 2.8912395e-07 2.6532265e-07 2.0940291e-07 -329.75164 0 1393093 -329.75164 -329.75164 -7.1858624e-09 -6.7857698e-09 -7.1482516e-09 -7.6235658e-09 -329.75164 0 Loop time of 0.988863 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751623272 -329.751642891 -329.751642891 Force two-norm initial, final = 0.044879 4.6283e-11 Force max component initial, final = 0.0405598 1.43363e-11 Final line search alpha, max atom move = 1 1.43363e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84735 | 0.84735 | 0.84735 | 0.0 | 85.69 Neigh | 0.0061803 | 0.0061803 | 0.0061803 | 0.0 | 0.62 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 3.03 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.13 Other | | 0.1039 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 14 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 : 1393093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393093 -329.76105 -329.76105 -52.311042 -10.305513 -9.5280429 -137.09957 -329.76105 0 1393100 -329.76116 -329.76116 -3.9469835 -2.9554695 -6.0163693 -2.8691117 -329.76116 0 1393200 -329.76118 -329.76118 0.31752251 1.7286633 -2.5226692 1.7465734 -329.76118 0 1393300 -329.76118 -329.76118 0.24889778 0.7110812 0.87881611 -0.84320398 -329.76118 0 1393400 -329.76118 -329.76118 0.32646736 -0.16116451 0.56580543 0.57476116 -329.76118 0 1393500 -329.76118 -329.76118 0.14508216 0.2413735 0.25923365 -0.065360671 -329.76118 0 1393600 -329.76118 -329.76118 0.00059042289 0.00090434262 -0.0014975478 0.0023644739 -329.76118 0 1393700 -329.76118 -329.76118 -1.466637e-07 -2.5362585e-05 2.7420184e-06 2.2180575e-05 -329.76118 0 1393800 -329.76118 -329.76118 1.2284408e-07 -1.5812069e-06 1.9506573e-06 -9.1812059e-10 -329.76118 0 1393872 -329.76118 -329.76118 1.4971795e-07 -1.6506609e-07 3.6114351e-07 2.5307644e-07 -329.76118 0 Loop time of 0.66934 on 1 procs for 779 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 = -329.761047185 -329.761181879 -329.761181879 Force two-norm initial, final = 0.177816 5.86289e-10 Force max component initial, final = 0.170244 4.48427e-10 Final line search alpha, max atom move = 1 4.48427e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5656 | 0.5656 | 0.5656 | 0.0 | 84.50 Neigh | 0.013885 | 0.013885 | 0.013885 | 0.0 | 2.07 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 3.09 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.13 Other | | 0.06815 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1393872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393872 -329.78139 -329.78139 -104.43683 0.5761989 -21.110607 -292.77609 -329.78139 0 1393900 -329.78192 -329.78192 0.80444846 -4.3842932 6.3611563 0.43648226 -329.78192 0 1394000 -329.78195 -329.78195 0.2298486 2.7181805 0.10020849 -2.1288432 -329.78195 0 1394100 -329.78195 -329.78195 0.053516659 0.11760604 -0.2680768 0.31102074 -329.78195 0 1394200 -329.78195 -329.78195 0.092307463 0.077675445 0.020536016 0.17871093 -329.78195 0 1394300 -329.78195 -329.78195 -0.063355747 -0.062820137 -0.052264175 -0.074982928 -329.78195 0 1394400 -329.78195 -329.78195 -0.00064369863 -0.00025358282 -0.00078083764 -0.00089667543 -329.78195 0 1394500 -329.78195 -329.78195 1.405806e-05 1.1804054e-05 1.5097937e-05 1.5272189e-05 -329.78195 0 1394600 -329.78195 -329.78195 2.0456802e-06 2.4090929e-06 -2.2389158e-06 5.9668636e-06 -329.78195 0 1394700 -329.78195 -329.78195 -6.8611559e-08 -1.0269838e-07 -5.5975463e-08 -4.7160829e-08 -329.78195 0 1394755 -329.78195 -329.78195 3.4470578e-08 3.3371491e-08 1.6851959e-08 5.3188285e-08 -329.78195 0 Loop time of 0.790438 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 = -329.781393084 -329.781952923 -329.781952923 Force two-norm initial, final = 0.37723 8.5247e-11 Force max component initial, final = 0.363539 6.6045e-11 Final line search alpha, max atom move = 1 6.6045e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65881 | 0.65881 | 0.65881 | 0.0 | 83.35 Neigh | 0.025052 | 0.025052 | 0.025052 | 0.0 | 3.17 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 3.15 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.13 Other | | 0.0805 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1394755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394755 -329.81192 -329.81192 -147.41701 26.807731 -31.897287 -437.16147 -329.81192 0 1394800 -329.81312 -329.81312 -3.5954909 -6.2657584 -9.2525879 4.7318737 -329.81312 0 1394900 -329.81316 -329.81316 -1.2393311 0.55936242 -3.2784141 -0.99894163 -329.81316 0 1395000 -329.81316 -329.81316 -0.66684356 -0.61062668 -0.22052463 -1.1693794 -329.81316 0 1395100 -329.81316 -329.81316 -0.2514612 -0.47196927 0.12287434 -0.40528868 -329.81316 0 1395200 -329.81316 -329.81316 -0.19115777 -0.090685394 -0.42185334 -0.06093459 -329.81316 0 1395300 -329.81316 -329.81316 -0.0095248259 -0.014769106 -0.0082092356 -0.0055961357 -329.81316 0 1395400 -329.81316 -329.81316 -0.00032644168 0.00020285263 -0.0015624141 0.00038023644 -329.81316 0 1395500 -329.81316 -329.81316 6.7046684e-06 7.1981261e-06 6.0703062e-06 6.845573e-06 -329.81316 0 1395561 -329.81316 -329.81316 1.3098779e-07 1.6967784e-07 1.1809229e-07 1.0519323e-07 -329.81316 0 Loop time of 0.72577 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 = -329.811916812 -329.813164482 -329.813164482 Force two-norm initial, final = 0.563781 2.93206e-10 Force max component initial, final = 0.542771 2.10629e-10 Final line search alpha, max atom move = 1 2.10629e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 82.90 Neigh | 0.025627 | 0.025627 | 0.025627 | 0.0 | 3.53 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.17 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.13 Other | | 0.07429 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1395561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395561 -329.85213 -329.85213 -193.36293 40.732693 -42.42606 -578.39543 -329.85213 0 1395600 -329.85426 -329.85426 -11.922825 -5.0934619 -10.2331 -20.441914 -329.85426 0 1395700 -329.85434 -329.85434 -0.26432885 -0.53456909 -0.48515722 0.22673976 -329.85434 0 1395800 -329.85434 -329.85434 -0.82710711 -0.46509273 -0.81288824 -1.2033404 -329.85434 0 1395900 -329.85434 -329.85434 0.11160607 0.12226018 0.13697366 0.075584378 -329.85434 0 1396000 -329.85434 -329.85434 0.0015796266 0.0017030915 0.0014615576 0.0015742309 -329.85434 0 1396100 -329.85434 -329.85434 3.9747376e-05 5.1520039e-05 1.124647e-05 5.6475619e-05 -329.85434 0 1396200 -329.85434 -329.85434 1.111485e-06 4.1386129e-06 -4.3533354e-06 3.5491776e-06 -329.85434 0 1396293 -329.85434 -329.85434 8.8875529e-09 -7.3395439e-08 -1.6342857e-08 1.1640095e-07 -329.85434 0 Loop time of 0.656913 on 1 procs for 732 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 = -329.852129627 -329.854343267 -329.854343267 Force two-norm initial, final = 0.745926 1.81364e-10 Force max component initial, final = 0.718029 1.44513e-10 Final line search alpha, max atom move = 1 1.44513e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54057 | 0.54057 | 0.54057 | 0.0 | 82.29 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 4.31 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 3.20 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.13 Other | | 0.06604 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1396293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396293 -329.90212 -329.90212 -243.84622 36.970833 -51.96097 -716.54854 -329.90212 0 1396300 -329.90483 -329.90483 -29.130222 -35.281337 10.945515 -63.054844 -329.90483 0 1396400 -329.90558 -329.90558 11.154432 10.775242 24.066511 -1.3784552 -329.90558 0 1396500 -329.90558 -329.90558 -0.22942684 -0.86976238 0.43871357 -0.25723172 -329.90558 0 1396600 -329.90558 -329.90558 -0.10898702 -0.26131875 -0.17150481 0.10586248 -329.90558 0 1396666 -329.90558 -329.90558 -0.057213987 -0.021596466 -0.077708735 -0.072336761 -329.90558 0 Loop time of 0.352162 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902122847 -329.905583797 -329.905583797 Force two-norm initial, final = 0.922606 0.000157098 Force max component initial, final = 0.889378 9.64309e-05 Final line search alpha, max atom move = 1 9.64309e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27728 | 0.27728 | 0.27728 | 0.0 | 78.74 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 8.13 Comm | 0.011851 | 0.011851 | 0.011851 | 0.0 | 3.37 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.0339 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1396666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396666 -329.9621 -329.9621 -287.68465 33.693013 -57.407459 -839.33951 -329.9621 0 1396700 -329.9667 -329.9667 9.0037312 -4.4141307 23.755864 7.6694601 -329.9667 0 1396800 -329.96695 -329.96695 -0.74444811 6.5216273 -1.0323198 -7.7226518 -329.96695 0 1396900 -329.96696 -329.96696 -0.89133941 -1.8419267 0.80822637 -1.6403179 -329.96696 0 1397000 -329.96696 -329.96696 -0.087812936 -0.62188101 1.4417122 -1.08327 -329.96696 0 1397100 -329.96696 -329.96696 -0.54263092 -0.62583489 -0.69381561 -0.30824227 -329.96696 0 1397200 -329.96696 -329.96696 -0.16848217 -0.086107539 -0.28375024 -0.13558873 -329.96696 0 1397300 -329.96696 -329.96696 -0.14626263 -0.24887986 -0.45978891 0.26988089 -329.96696 0 1397400 -329.96696 -329.96696 -0.33864756 -0.31217764 -0.34769126 -0.35607377 -329.96696 0 1397500 -329.96696 -329.96696 0.0022434946 0.0037041569 -0.0013664114 0.0043927382 -329.96696 0 1397600 -329.96696 -329.96696 -1.2875243e-07 -3.3186461e-05 -1.9809689e-05 5.2609892e-05 -329.96696 0 1397700 -329.96696 -329.96696 -3.4409194e-05 -4.7896787e-05 -3.197946e-05 -2.3351335e-05 -329.96696 0 1397800 -329.96696 -329.96696 -3.1308513e-08 -2.398128e-08 -4.4011237e-08 -2.5933021e-08 -329.96696 0 1397835 -329.96696 -329.96696 -1.1413949e-08 -2.1613041e-08 -3.3890151e-09 -9.2397898e-09 -329.96696 0 Loop time of 1.02642 on 1 procs for 1169 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.962097014 -329.966960471 -329.966960471 Force two-norm initial, final = 1.07963 3.12032e-11 Force max component initial, final = 1.04155 2.68094e-11 Final line search alpha, max atom move = 1 2.68094e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83348 | 0.83348 | 0.83348 | 0.0 | 81.20 Neigh | 0.056155 | 0.056155 | 0.056155 | 0.0 | 5.47 Comm | 0.0333 | 0.0333 | 0.0333 | 0.0 | 3.24 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.12 Other | | 0.102 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397835 -330.03123 -330.03123 -313.33263 43.929031 -56.477476 -927.44943 -330.03123 0 1397900 -330.03726 -330.03726 6.0086576 23.75251 -12.913592 7.1870542 -330.03726 0 1398000 -330.03737 -330.03737 -3.1671719 -7.7337886 -3.6741651 1.9064379 -330.03737 0 1398100 -330.03737 -330.03737 -0.36020644 0.18327798 -0.75478295 -0.50911437 -330.03737 0 1398200 -330.03737 -330.03737 0.0072366583 0.060242757 -0.069950697 0.031417915 -330.03737 0 1398300 -330.03737 -330.03737 0.00071122635 -0.0070299623 0.01645849 -0.0072948487 -330.03737 0 1398400 -330.03737 -330.03737 0.0018438209 0.0013942939 0.0011311431 0.0030060257 -330.03737 0 1398500 -330.03737 -330.03737 -0.00021844939 -2.9768097e-05 -0.0012046716 0.00057909153 -330.03737 0 1398568 -330.03737 -330.03737 -0.00039362464 -0.00038888451 -0.00039533953 -0.00039664989 -330.03737 0 Loop time of 0.683474 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031225987 -330.03736906 -330.03736906 Force two-norm initial, final = 1.19317 8.72756e-07 Force max component initial, final = 1.15059 4.92166e-07 Final line search alpha, max atom move = 1 4.92166e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55219 | 0.55219 | 0.55219 | 0.0 | 80.79 Neigh | 0.039237 | 0.039237 | 0.039237 | 0.0 | 5.74 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 3.27 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.13 Other | | 0.06868 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398568 -330.10671 -330.10671 -321.19119 55.874656 -52.469809 -966.9784 -330.10671 0 1398600 -330.11339 -330.11339 2.1400006 -3.8108723 -4.6505685 14.881443 -330.11339 0 1398700 -330.11374 -330.11374 -0.61194178 -2.8759635 3.0324039 -1.9922658 -330.11374 0 1398800 -330.11374 -330.11374 -0.7863057 -1.1939664 1.3372882 -2.5022389 -330.11374 0 1398900 -330.11374 -330.11374 -0.13453649 -0.14146716 -0.12333851 -0.13880381 -330.11374 0 1399000 -330.11374 -330.11374 -0.0013626968 0.014727493 -0.023355502 0.0045399188 -330.11374 0 1399100 -330.11374 -330.11374 -0.0019546128 -0.0019490761 -0.0020727611 -0.0018420013 -330.11374 0 1399200 -330.11374 -330.11374 9.0047912e-08 -4.6533211e-06 4.0453656e-06 8.7809917e-07 -330.11374 0 1399291 -330.11374 -330.11374 1.4940399e-08 -7.3064806e-09 1.5862332e-08 3.6265347e-08 -330.11374 0 Loop time of 0.665859 on 1 procs for 723 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 = -330.106714078 -330.113741953 -330.113741953 Force two-norm initial, final = 1.24568 9.59989e-10 Force max component initial, final = 1.19929 2.80806e-10 Final line search alpha, max atom move = 1 2.80806e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54519 | 0.54519 | 0.54519 | 0.0 | 81.88 Neigh | 0.02606 | 0.02606 | 0.02606 | 0.0 | 3.91 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 3.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.13 Other | | 0.07302 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1399291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399291 -330.1838 -330.1838 -317.4266 50.909955 -49.181043 -954.00872 -330.1838 0 1399300 -330.18957 -330.18957 -73.569879 -73.405724 -148.27094 0.96702104 -330.18957 0 1399400 -330.19112 -330.19112 -2.8340465 -0.70573434 -3.2139055 -4.5824995 -330.19112 0 1399500 -330.19112 -330.19112 -1.6538301 -2.0356857 -0.99027951 -1.935525 -330.19112 0 1399600 -330.19112 -330.19112 -0.16694029 -0.028084731 -0.42645706 -0.046279075 -330.19112 0 1399700 -330.19112 -330.19112 -0.66998476 -1.1737277 -0.92912741 0.092900864 -330.19112 0 1399800 -330.19112 -330.19112 -0.044451073 -0.0019293091 -0.028993427 -0.10243048 -330.19112 0 1399871 -330.19112 -330.19112 0.064627439 0.039271709 0.068768638 0.085841969 -330.19112 0 Loop time of 0.574404 on 1 procs for 580 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 = -330.183795507 -330.191123013 -330.191123013 Force two-norm initial, final = 1.23072 0.000147582 Force max component initial, final = 1.18287 0.00010646 Final line search alpha, max atom move = 1 0.00010646 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47325 | 0.47325 | 0.47325 | 0.0 | 82.39 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 5.33 Comm | 0.017316 | 0.017316 | 0.017316 | 0.0 | 3.01 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.12 Other | | 0.05244 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1399871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399871 -330.25624 -330.25624 -303.08952 22.840549 -46.770561 -885.33856 -330.25624 0 1399900 -330.26273 -330.26273 -17.447039 -4.1377269 -13.445286 -34.758106 -330.26273 0 1400000 -330.26308 -330.26308 -11.316821 -6.9783661 -17.842989 -9.1291076 -330.26308 0 1400100 -330.2631 -330.2631 -0.6663306 -1.0677024 -0.048786973 -0.88250241 -330.2631 0 1400200 -330.2631 -330.2631 -0.36781785 -0.43847059 -0.45916311 -0.20581985 -330.2631 0 1400300 -330.2631 -330.2631 0.010311351 0.10261512 0.023531302 -0.095212366 -330.2631 0 1400400 -330.2631 -330.2631 0.0023661704 0.013620041 0.0045187013 -0.011040232 -330.2631 0 1400500 -330.2631 -330.2631 0.0041347458 0.012811158 0.019569528 -0.019976449 -330.2631 0 1400600 -330.2631 -330.2631 -0.012980902 -0.015655034 -0.0038787735 -0.019408899 -330.2631 0 1400700 -330.2631 -330.2631 -5.5101413e-06 6.2639098e-05 5.4252748e-06 -8.4594797e-05 -330.2631 0 1400800 -330.2631 -330.2631 5.4464333e-08 2.2260548e-06 1.7284685e-06 -3.7911303e-06 -330.2631 0 1400900 -330.2631 -330.2631 -1.6725673e-09 -3.983213e-09 -1.5271548e-09 4.9266607e-10 -330.2631 0 1400934 -330.2631 -330.2631 -8.1006823e-10 -2.3651474e-09 -3.9989906e-09 3.9339333e-09 -330.2631 0 Loop time of 0.977558 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 = -330.256244259 -330.263102981 -330.263102981 Force two-norm initial, final = 1.14319 1.13312e-11 Force max component initial, final = 1.09743 4.9558e-12 Final line search alpha, max atom move = 1 4.9558e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79183 | 0.79183 | 0.79183 | 0.0 | 81.00 Neigh | 0.053531 | 0.053531 | 0.053531 | 0.0 | 5.48 Comm | 0.032203 | 0.032203 | 0.032203 | 0.0 | 3.29 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.12 Other | | 0.0986 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400934 -330.31689 -330.31689 -268.83212 -20.321551 -41.504928 -744.66988 -330.31689 0 1401000 -330.3222 -330.3222 1.4381855 -46.804047 69.858425 -18.739822 -330.3222 0 1401100 -330.32227 -330.32227 -1.0349573 -1.4224274 -0.67525491 -1.0071896 -330.32227 0 1401200 -330.32227 -330.32227 0.11513594 -0.09172794 0.48150294 -0.044367174 -330.32227 0 1401300 -330.32227 -330.32227 -0.016066156 -0.9592058 0.31931363 0.5916937 -330.32227 0 1401400 -330.32227 -330.32227 -0.0042442221 -0.011431782 -0.0074330076 0.0061321227 -330.32227 0 1401500 -330.32227 -330.32227 0.0016615439 -0.0026561526 -0.0036098668 0.011250651 -330.32227 0 1401600 -330.32227 -330.32227 0.0040065165 0.0031874999 0.0030318838 0.0058001658 -330.32227 0 1401678 -330.32227 -330.32227 5.2731186e-05 0.00012606785 -3.0196843e-05 6.2322548e-05 -330.32227 0 Loop time of 0.66299 on 1 procs for 744 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 = -330.316887239 -330.322271671 -330.322271671 Force two-norm initial, final = 0.963347 1.9911e-07 Force max component initial, final = 0.922821 1.56157e-07 Final line search alpha, max atom move = 1 1.56157e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53002 | 0.53002 | 0.53002 | 0.0 | 79.94 Neigh | 0.043163 | 0.043163 | 0.043163 | 0.0 | 6.51 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 3.39 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06638 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 105 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 : 1401678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401678 -330.35837 -330.35837 -194.03592 -57.223068 -26.043391 -498.8413 -330.35837 0 1401700 -330.36097 -330.36097 27.136148 29.556476 12.46836 39.383607 -330.36097 0 1401800 -330.36118 -330.36118 -8.8705008 -9.1198037 -0.79936046 -16.692338 -330.36118 0 1401900 -330.3612 -330.3612 -0.58241477 -0.035030691 -0.67798264 -1.034231 -330.3612 0 1402000 -330.3612 -330.3612 -0.57617964 -0.57045737 -0.14224441 -1.0158371 -330.3612 0 1402100 -330.3612 -330.3612 -0.28020826 0.24445841 -0.98859898 -0.096484217 -330.3612 0 1402200 -330.3612 -330.3612 -0.0032480636 0.0013692108 -0.0096138946 -0.0014995069 -330.3612 0 1402300 -330.3612 -330.3612 -0.0016271949 -0.01167208 0.0097842711 -0.0029937758 -330.3612 0 1402400 -330.3612 -330.3612 -0.00013757865 7.9181594e-05 -0.0001489243 -0.00034299323 -330.3612 0 1402500 -330.3612 -330.3612 -8.9650907e-08 2.1714433e-07 -1.0765541e-07 -3.7844164e-07 -330.3612 0 1402534 -330.3612 -330.3612 -3.4551955e-08 -1.6774755e-07 5.7673975e-08 6.4177069e-09 -330.3612 0 Loop time of 0.750178 on 1 procs for 856 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358371532 -330.361196844 -330.361196844 Force two-norm initial, final = 0.650503 2.23675e-10 Force max component initial, final = 0.618033 2.07765e-10 Final line search alpha, max atom move = 1 2.07765e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 80.46 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 6.05 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 3.35 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.13 Other | | 0.07489 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1402534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402534 -330.37488 -330.37488 -59.738933 -61.816086 8.9077939 -126.30851 -330.37488 0 1402600 -330.37525 -330.37525 -0.84649525 -4.1688073 -9.3746183 11.00394 -330.37525 0 1402700 -330.37527 -330.37527 3.7430861 0.27438379 6.8408756 4.113999 -330.37527 0 1402800 -330.37527 -330.37527 -0.48679916 1.2220436 -2.4461674 -0.23627369 -330.37527 0 1402900 -330.37527 -330.37527 -0.17805149 -0.01939607 -0.72054081 0.20578241 -330.37527 0 1403000 -330.37527 -330.37527 0.0031734244 -0.046459709 0.024531308 0.031448674 -330.37527 0 1403100 -330.37527 -330.37527 0.0023995972 0.00098098346 0.0039042986 0.0023135096 -330.37527 0 1403150 -330.37527 -330.37527 0.00044526687 0.00060973996 0.00028187799 0.00044418266 -330.37527 0 Loop time of 0.550842 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374878723 -330.375274281 -330.375274281 Force two-norm initial, final = 0.18775 1.00065e-06 Force max component initial, final = 0.156458 7.55256e-07 Final line search alpha, max atom move = 1 7.55256e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4293 | 0.4293 | 0.4293 | 0.0 | 77.93 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 8.85 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.46 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.05297 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1403150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403150 -330.36295 -330.36295 131.42061 -40.396209 71.595505 363.06253 -330.36295 0 1403200 -330.36408 -330.36408 -9.578644 -22.465673 7.8877773 -14.158037 -330.36408 0 1403300 -330.3641 -330.3641 2.6446386 -0.88472746 5.853515 2.9651283 -330.3641 0 1403400 -330.3641 -330.3641 0.71621094 -0.1782967 0.33929074 1.9876388 -330.3641 0 1403500 -330.3641 -330.3641 0.40900381 0.2319094 0.57461443 0.42048762 -330.3641 0 1403600 -330.36411 -330.36411 -0.11153009 0.019671356 -0.26312447 -0.091137155 -330.36411 0 1403700 -330.36411 -330.36411 -0.015388065 -0.035939234 0.030078293 -0.040303253 -330.36411 0 1403800 -330.36411 -330.36411 -0.00094952029 -0.001860761 0.0002314424 -0.0012192423 -330.36411 0 1403900 -330.36411 -330.36411 1.0884603e-05 0.00026222483 0.00011919358 -0.0003487646 -330.36411 0 1403935 -330.36411 -330.36411 -2.944513e-06 3.8764242e-06 -9.9418092e-06 -2.7681539e-06 -330.36411 0 Loop time of 0.689027 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362949469 -330.364105151 -330.364105151 Force two-norm initial, final = 0.480334 2.51622e-08 Force max component initial, final = 0.449698 1.23147e-08 Final line search alpha, max atom move = 1 1.23147e-08 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57418 | 0.57418 | 0.57418 | 0.0 | 83.33 Neigh | 0.019235 | 0.019235 | 0.019235 | 0.0 | 2.79 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.14 Other | | 0.07239 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1403935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403935 -330.32756 -330.32756 238.35909 -61.272997 115.51323 660.83702 -330.32756 0 1404000 -330.33084 -330.33084 -22.456372 -7.1182876 -37.689769 -22.561059 -330.33084 0 1404100 -330.33087 -330.33087 -0.38257692 3.2611549 -1.8401165 -2.5687692 -330.33087 0 1404200 -330.33087 -330.33087 0.83970445 1.932989 0.37940316 0.2067212 -330.33087 0 1404300 -330.33087 -330.33087 0.001073075 0.0044520936 0.0080535164 -0.009286385 -330.33087 0 1404400 -330.33087 -330.33087 0.0001755287 0.00010910254 0.00022518834 0.00019229522 -330.33087 0 1404500 -330.33087 -330.33087 9.3247323e-07 1.166667e-06 1.3597642e-06 2.7098854e-07 -330.33087 0 1404600 -330.33087 -330.33087 2.1073299e-08 9.105582e-08 -9.2904483e-08 6.5068561e-08 -330.33087 0 1404700 -330.33087 -330.33087 -1.0143827e-08 -8.3423454e-09 -2.2554705e-08 4.6556986e-10 -330.33087 0 1404734 -330.33087 -330.33087 -4.3766411e-08 -1.4835651e-08 -7.1390499e-08 -4.5073083e-08 -330.33087 0 Loop time of 0.688639 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 = -330.327555877 -330.3308741 -330.3308741 Force two-norm initial, final = 0.867921 1.06312e-10 Force max component initial, final = 0.818609 8.84428e-11 Final line search alpha, max atom move = 1 8.84428e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56841 | 0.56841 | 0.56841 | 0.0 | 82.54 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.82 Comm | 0.02237 | 0.02237 | 0.02237 | 0.0 | 3.25 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.13 Other | | 0.07054 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1404734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404734 -330.27754 -330.27754 282.48299 -92.496031 136.55682 803.38819 -330.27754 0 1404800 -330.28212 -330.28212 4.1658941 10.045803 4.3978821 -1.9460029 -330.28212 0 1404900 -330.2822 -330.2822 4.7614559 5.1666075 8.3958687 0.72189163 -330.2822 0 1405000 -330.28221 -330.28221 0.58494471 0.44318603 0.38605211 0.92559598 -330.28221 0 1405100 -330.28221 -330.28221 0.37876983 1.7914274 -0.24031787 -0.41480001 -330.28221 0 1405200 -330.28221 -330.28221 0.009191902 -0.017608288 0.030945941 0.014238053 -330.28221 0 1405300 -330.28221 -330.28221 0.0068823527 0.0018020278 0.012553308 0.006291722 -330.28221 0 1405400 -330.28221 -330.28221 0.003046046 0.011036794 -0.0072004611 0.0053018046 -330.28221 0 1405500 -330.28221 -330.28221 6.7579753e-06 7.0100545e-06 6.4022098e-06 6.8616616e-06 -330.28221 0 1405537 -330.28221 -330.28221 2.1802294e-07 5.4436853e-07 -1.7208631e-07 2.817866e-07 -330.28221 0 Loop time of 0.761345 on 1 procs for 803 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 = -330.277540636 -330.282205721 -330.282205721 Force two-norm initial, final = 1.05656 8.42387e-10 Force max component initial, final = 0.995358 6.74762e-10 Final line search alpha, max atom move = 1 6.74762e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63154 | 0.63154 | 0.63154 | 0.0 | 82.95 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 3.47 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 2.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.12 Other | | 0.07992 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1405537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405537 -330.22005 -330.22005 293.24509 -113.6144 141.91112 851.43855 -330.22005 0 1405600 -330.22503 -330.22503 -14.465955 -47.609326 2.9736839 1.2377763 -330.22503 0 1405700 -330.22511 -330.22511 -0.36957611 -0.11462587 0.04128266 -1.0353851 -330.22511 0 1405800 -330.22511 -330.22511 -0.68044035 0.44803613 -0.80741787 -1.6819393 -330.22511 0 1405900 -330.22511 -330.22511 -0.0027541592 -0.052398377 -0.033325044 0.077460943 -330.22511 0 1405998 -330.22511 -330.22511 -0.0015434447 -0.0037924988 0.00036086307 -0.0011986985 -330.22511 0 Loop time of 0.424622 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 = -330.220049813 -330.225107359 -330.225107359 Force two-norm initial, final = 1.1211 1.07607e-05 Force max component initial, final = 1.05509 4.70184e-06 Final line search alpha, max atom move = 1 4.70184e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33501 | 0.33501 | 0.33501 | 0.0 | 78.90 Neigh | 0.032888 | 0.032888 | 0.032888 | 0.0 | 7.75 Comm | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.12 Other | | 0.04174 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1405998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405998 -330.27078 -330.27078 -200.56545 -41.688179 -2.9503528 -557.05783 -330.27078 0 1406000 -330.27097 -330.27097 -47.234063 -81.653417 -80.604405 20.555633 -330.27097 0 1406100 -330.27326 -330.27326 13.738939 12.271339 4.2314369 24.714041 -330.27326 0 1406200 -330.27327 -330.27327 0.61987854 0.94715297 0.92927369 -0.016791035 -330.27327 0 1406300 -330.27327 -330.27327 1.1895873 0.98255508 -0.331179 2.9173857 -330.27327 0 1406400 -330.27327 -330.27327 -0.2268051 -0.15079619 -0.32784071 -0.20177841 -330.27327 0 1406500 -330.27327 -330.27327 -0.0039443977 -0.0057055212 -0.0025988213 -0.0035288507 -330.27327 0 1406600 -330.27327 -330.27327 -8.7805519e-05 -0.0002525172 0.00026611812 -0.00027701748 -330.27327 0 1406700 -330.27327 -330.27327 -7.4981617e-07 -2.6012005e-06 2.0298203e-06 -1.6780682e-06 -330.27327 0 1406800 -330.27327 -330.27327 2.8382987e-08 2.640074e-08 3.0411297e-08 2.8336923e-08 -330.27327 0 1406873 -330.27327 -330.27327 -4.6259477e-09 -2.1054517e-09 -5.3980949e-09 -6.3742965e-09 -330.27327 0 Loop time of 0.726744 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 = -330.270776933 -330.273266894 -330.273266894 Force two-norm initial, final = 0.720668 1.08268e-11 Force max component initial, final = 0.690437 7.90149e-12 Final line search alpha, max atom move = 1 7.90149e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59737 | 0.59737 | 0.59737 | 0.0 | 82.20 Neigh | 0.031863 | 0.031863 | 0.031863 | 0.0 | 4.38 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 3.23 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.13 Other | | 0.07289 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1406873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406873 -330.21272 -330.21272 272.05548 -129.60428 159.11585 786.65486 -330.21272 0 1406900 -330.21679 -330.21679 14.780383 17.948778 -11.395506 37.787876 -330.21679 0 1407000 -330.21702 -330.21702 -0.11038295 -18.554651 11.1959 7.0276015 -330.21702 0 1407100 -330.21703 -330.21703 1.264211 0.44480016 0.80311621 2.5447166 -330.21703 0 1407200 -330.21703 -330.21703 0.25008585 0.43225665 -0.28990671 0.6079076 -330.21703 0 1407300 -330.21703 -330.21703 0.054514072 0.056493704 0.053045569 0.054002942 -330.21703 0 1407400 -330.21703 -330.21703 -0.00077800452 1.1953522e-05 -0.0019641063 -0.00038186079 -330.21703 0 1407440 -330.21703 -330.21703 0.00037325068 0.00046358308 0.00032726966 0.00032889931 -330.21703 0 Loop time of 0.474286 on 1 procs for 567 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 = -330.212716675 -330.217034443 -330.217034443 Force two-norm initial, final = 1.04613 9.44258e-07 Force max component initial, final = 0.974857 5.74747e-07 Final line search alpha, max atom move = 1 5.74747e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37721 | 0.37721 | 0.37721 | 0.0 | 79.53 Neigh | 0.034583 | 0.034583 | 0.034583 | 0.0 | 7.29 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 3.38 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.12 Other | | 0.04578 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1407440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407440 -330.15808 -330.15808 255.80686 -114.17698 144.73257 736.86499 -330.15808 0 1407500 -330.16173 -330.16173 8.4604759 -0.47739153 15.641112 10.217707 -330.16173 0 1407600 -330.16178 -330.16178 1.2713138 1.3169703 1.4524525 1.0445187 -330.16178 0 1407700 -330.16178 -330.16178 0.1844818 -0.12279433 0.45927805 0.21696169 -330.16178 0 1407800 -330.16178 -330.16178 -0.26126211 -0.28092199 -0.27128583 -0.23157853 -330.16178 0 1407900 -330.16178 -330.16178 -0.00030869238 0.018690547 -0.016894268 -0.0027223566 -330.16178 0 1408000 -330.16178 -330.16178 -2.9426731e-05 7.5857692e-05 -1.371975e-05 -0.00015041814 -330.16178 0 1408100 -330.16178 -330.16178 1.5916484e-06 -1.2930972e-06 5.2080134e-06 8.6002907e-07 -330.16178 0 1408200 -330.16178 -330.16178 1.8876957e-07 7.4168959e-07 -1.3542301e-07 -3.9957891e-08 -330.16178 0 1408300 -330.16178 -330.16178 2.6524749e-10 -4.7332297e-09 1.5909896e-09 3.9379826e-09 -330.16178 0 1408314 -330.16178 -330.16178 3.7392998e-10 -9.0128118e-11 3.2198529e-09 -2.0079348e-09 -330.16178 0 Loop time of 0.721357 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158083053 -330.161783923 -330.161783923 Force two-norm initial, final = 0.977051 8.01536e-12 Force max component initial, final = 0.913325 3.9914e-12 Final line search alpha, max atom move = 1 3.9914e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59717 | 0.59717 | 0.59717 | 0.0 | 82.78 Neigh | 0.027543 | 0.027543 | 0.027543 | 0.0 | 3.82 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 3.20 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.07243 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1408314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408314 -330.10878 -330.10878 231.40924 -82.723754 126.16958 650.7819 -330.10878 0 1408400 -330.11161 -330.11161 5.2552175 0.0040263597 9.1705273 6.591099 -330.11161 0 1408500 -330.11162 -330.11162 0.39201162 0.32983337 0.38615069 0.46005082 -330.11162 0 1408600 -330.11162 -330.11162 -0.050174607 0.0085481589 -0.12831594 -0.03075604 -330.11162 0 1408700 -330.11162 -330.11162 0.0048034091 0.01782848 0.10516828 -0.10858653 -330.11162 0 1408800 -330.11162 -330.11162 -1.4867514e-05 -0.00016242886 7.2689522e-05 4.5136791e-05 -330.11162 0 1408817 -330.11162 -330.11162 0.0021615099 0.0036226894 0.0010667193 0.0017951209 -330.11162 0 Loop time of 0.413115 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10877853 -330.111619443 -330.111619443 Force two-norm initial, final = 0.859128 5.19277e-06 Force max component initial, final = 0.806774 4.49248e-06 Final line search alpha, max atom move = 1 4.49248e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33152 | 0.33152 | 0.33152 | 0.0 | 80.25 Neigh | 0.027328 | 0.027328 | 0.027328 | 0.0 | 6.62 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 3.34 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.12 Other | | 0.0399 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1408817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408817 -330.0675 -330.0675 196.7178 -49.974886 102.72266 537.40564 -330.0675 0 1408900 -330.06941 -330.06941 3.7367721 1.7663733 9.0099464 0.43399663 -330.06941 0 1409000 -330.06942 -330.06942 2.2581337 3.288942 2.0609889 1.4244701 -330.06942 0 1409100 -330.06942 -330.06942 -0.25713118 -0.65531845 0.5619944 -0.67806949 -330.06942 0 1409200 -330.06942 -330.06942 -0.17207943 -0.16005115 -0.13164947 -0.22453767 -330.06942 0 1409300 -330.06942 -330.06942 0.0014580339 -0.0039479111 0.0087091366 -0.00038712386 -330.06942 0 1409400 -330.06942 -330.06942 0.0063532822 0.022976647 -0.0085625471 0.0046457472 -330.06942 0 1409500 -330.06942 -330.06942 0.00095594061 0.0019050874 0.0014028583 -0.00044012385 -330.06942 0 1409600 -330.06942 -330.06942 1.2919629e-06 5.6370412e-06 4.5144168e-06 -6.2755693e-06 -330.06942 0 1409694 -330.06942 -330.06942 6.7224794e-08 6.5652121e-08 -7.0030025e-10 1.3672256e-07 -330.06942 0 Loop time of 0.68068 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 = -330.067503233 -330.069421893 -330.069421893 Force two-norm initial, final = 0.706412 1.9078e-10 Force max component initial, final = 0.666336 1.69512e-10 Final line search alpha, max atom move = 1 1.69512e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5656 | 0.5656 | 0.5656 | 0.0 | 83.09 Neigh | 0.026385 | 0.026385 | 0.026385 | 0.0 | 3.88 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 3.21 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.14 Other | | 0.0658 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1409694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409694 -330.03583 -330.03583 152.7989 -22.493197 74.980657 405.90923 -330.03583 0 1409700 -330.03656 -330.03656 57.480082 81.600194 -7.7868952 98.626946 -330.03656 0 1409800 -330.03691 -330.03691 -11.758863 -10.126634 -7.3774705 -17.772486 -330.03691 0 1409900 -330.03691 -330.03691 -0.85518533 -0.32761457 -2.5416202 0.30367877 -330.03691 0 1410000 -330.03691 -330.03691 -0.43658388 -0.59224483 -0.81166176 0.094154955 -330.03691 0 1410100 -330.03691 -330.03691 0.029471196 -0.37966982 -0.10803094 0.57611435 -330.03691 0 1410200 -330.03691 -330.03691 0.010270443 0.022524628 0.0062501715 0.0020365298 -330.03691 0 1410300 -330.03691 -330.03691 2.480188e-05 0.00010025685 8.3268728e-05 -0.00010911994 -330.03691 0 1410400 -330.03691 -330.03691 0.00075747093 0.00075234462 0.00072924411 0.00079082406 -330.03691 0 1410500 -330.03691 -330.03691 -1.2922087e-07 -2.3081804e-07 -5.02669e-08 -1.0657767e-07 -330.03691 0 1410564 -330.03691 -330.03691 -3.3441677e-08 -1.5384773e-08 -3.9436798e-08 -4.550346e-08 -330.03691 0 Loop time of 0.708916 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.035825726 -330.036914398 -330.036914398 Force two-norm initial, final = 0.531335 7.76483e-11 Force max component initial, final = 0.503369 5.64265e-11 Final line search alpha, max atom move = 1 5.64265e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 82.47 Neigh | 0.031581 | 0.031581 | 0.031581 | 0.0 | 4.45 Comm | 0.022541 | 0.022541 | 0.022541 | 0.0 | 3.18 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.12 Other | | 0.06912 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1410564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410564 -330.01475 -330.01475 103.67698 0.21564644 46.239313 264.57598 -330.01475 0 1410600 -330.01519 -330.01519 13.383683 13.688549 10.516878 15.945624 -330.01519 0 1410700 -330.01521 -330.01521 0.32794248 -0.063567108 -1.047194 2.0945886 -330.01521 0 1410800 -330.01521 -330.01521 0.24013183 0.17537608 0.42608932 0.11893009 -330.01521 0 1410900 -330.01521 -330.01521 0.0067609444 0.0051121672 -0.016788905 0.031959571 -330.01521 0 1411000 -330.01521 -330.01521 -0.00032923384 8.5867088e-05 -0.00067014346 -0.00040342515 -330.01521 0 1411026 -330.01521 -330.01521 -7.2170449e-05 1.2401296e-05 1.9958454e-05 -0.0002488711 -330.01521 0 Loop time of 0.385408 on 1 procs for 462 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 = -330.014749724 -330.015210781 -330.015210781 Force two-norm initial, final = 0.34499 1.21101e-06 Force max component initial, final = 0.328142 3.08657e-07 Final line search alpha, max atom move = 1 3.08657e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31344 | 0.31344 | 0.31344 | 0.0 | 81.33 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 5.48 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 3.26 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.12 Other | | 0.03774 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1411026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411026 -330.00505 -330.00505 46.50707 5.9195903 18.31434 115.28728 -330.00505 0 1411100 -330.00514 -330.00514 -1.406212 -1.3948363 0.34341365 -3.1672133 -330.00514 0 1411200 -330.00514 -330.00514 -0.0073648927 0.018673915 -0.016076895 -0.024691698 -330.00514 0 1411300 -330.00514 -330.00514 0.02921685 0.055608826 0.019959303 0.012082421 -330.00514 0 1411400 -330.00514 -330.00514 1.4571137e-05 2.3688123e-06 2.8029333e-05 1.3315265e-05 -330.00514 0 1411500 -330.00514 -330.00514 -1.5204683e-07 -1.8498117e-07 -1.0520473e-07 -1.6595459e-07 -330.00514 0 1411600 -330.00514 -330.00514 -4.9881751e-09 -2.2834551e-08 -5.461481e-09 1.3331506e-08 -330.00514 0 1411689 -330.00514 -330.00514 6.9426187e-08 7.0254962e-08 7.4043852e-08 6.3979748e-08 -330.00514 0 Loop time of 0.54992 on 1 procs for 663 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 = -330.005045589 -330.005136594 -330.005136594 Force two-norm initial, final = 0.150087 1.50232e-10 Force max component initial, final = 0.142998 9.18456e-11 Final line search alpha, max atom move = 1 9.18456e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46893 | 0.46893 | 0.46893 | 0.0 | 85.27 Neigh | 0.0061908 | 0.0061908 | 0.0061908 | 0.0 | 1.13 Comm | 0.016909 | 0.016909 | 0.016909 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.13 Other | | 0.05707 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411689 -330.00702 -330.00702 -17.522458 -5.4055349 -8.9089457 -38.252892 -330.00702 0 1411700 -330.00704 -330.00704 -1.2637017 -1.5685373 3.3332372 -5.5558051 -330.00704 0 1411800 -330.00705 -330.00705 -0.43892734 0.16141418 0.41924226 -1.8974385 -330.00705 0 1411900 -330.00705 -330.00705 -0.39028248 -0.29199286 -0.99460852 0.11575394 -330.00705 0 1412000 -330.00705 -330.00705 -0.13303455 -0.098556233 -0.034459145 -0.26608827 -330.00705 0 1412100 -330.00705 -330.00705 0.0006753918 -0.025414684 -0.0092319768 0.036672837 -330.00705 0 1412200 -330.00705 -330.00705 -0.00067497166 -0.00066209623 -0.00060348112 -0.00075933764 -330.00705 0 1412300 -330.00705 -330.00705 -3.6153536e-06 6.2802897e-07 2.5352983e-06 -1.4009388e-05 -330.00705 0 1412327 -330.00705 -330.00705 2.1658941e-06 1.7346765e-06 2.3409621e-06 2.4220436e-06 -330.00705 0 Loop time of 0.54264 on 1 procs for 638 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 = -330.007017482 -330.007045874 -330.007045874 Force two-norm initial, final = 0.0544126 4.73544e-09 Force max component initial, final = 0.0474493 3.00432e-09 Final line search alpha, max atom move = 1 3.00432e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46689 | 0.46689 | 0.46689 | 0.0 | 86.04 Neigh | 0.0019381 | 0.0019381 | 0.0019381 | 0.0 | 0.36 Comm | 0.016411 | 0.016411 | 0.016411 | 0.0 | 3.02 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.13 Other | | 0.05654 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1412327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412327 -330.02046 -330.02046 -76.905705 -7.9522628 -35.910636 -186.85422 -330.02046 0 1412400 -330.02074 -330.02074 -11.861083 -16.515753 -14.734894 -4.3326034 -330.02074 0 1412500 -330.02074 -330.02074 0.99330087 0.96573316 0.87113448 1.143035 -330.02074 0 1412600 -330.02074 -330.02074 -0.014826896 -0.028918121 -0.024415214 0.008852648 -330.02074 0 1412700 -330.02074 -330.02074 2.3865461e-07 5.4705871e-06 -4.5193648e-06 -2.3525849e-07 -330.02074 0 1412786 -330.02074 -330.02074 -1.1177569e-07 -3.7691455e-08 -1.9021286e-07 -1.0742274e-07 -330.02074 0 Loop time of 0.369735 on 1 procs for 459 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 = -330.020456278 -330.02073911 -330.02073911 Force two-norm initial, final = 0.246582 3.18656e-10 Force max component initial, final = 0.231773 2.35922e-10 Final line search alpha, max atom move = 1 2.35922e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30875 | 0.30875 | 0.30875 | 0.0 | 83.51 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.20 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 3.15 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.13 Other | | 0.03697 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1412786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412786 -330.04476 -330.04476 -127.32841 7.6229073 -63.039746 -326.56839 -330.04476 0 1412800 -330.04549 -330.04549 -10.175975 4.2328663 -2.2146673 -32.546125 -330.04549 0 1412900 -330.04557 -330.04557 11.420811 10.23712 11.149672 12.875642 -330.04557 0 1413000 -330.04557 -330.04557 0.057589164 -0.05523627 0.071795647 0.15620812 -330.04557 0 1413100 -330.04557 -330.04557 0.21914137 0.52576322 0.12360244 0.0080584615 -330.04557 0 1413200 -330.04557 -330.04557 -0.0038572222 0.012669559 -0.0041775741 -0.020063651 -330.04557 0 1413281 -330.04557 -330.04557 -0.0019085803 -0.0017295288 0.00026921792 -0.00426543 -330.04557 0 Loop time of 0.420368 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 = -330.044759001 -330.045570489 -330.045570489 Force two-norm initial, final = 0.429025 5.79697e-06 Force max component initial, final = 0.405046 5.2906e-06 Final line search alpha, max atom move = 1 5.2906e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34021 | 0.34021 | 0.34021 | 0.0 | 80.93 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 5.99 Comm | 0.013777 | 0.013777 | 0.013777 | 0.0 | 3.28 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.12 Other | | 0.04062 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1413281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413281 -330.07915 -330.07915 -173.22839 28.190573 -89.363046 -458.5127 -330.07915 0 1413300 -330.0806 -330.0806 2.1654441 -3.52233 -3.3265885 13.345251 -330.0806 0 1413400 -330.08072 -330.08072 -1.4105988 -3.7930953 -1.4323437 0.99364271 -330.08072 0 1413500 -330.08072 -330.08072 0.095685648 0.1170501 0.11483231 0.055174537 -330.08072 0 1413600 -330.08072 -330.08072 -0.00010110182 -0.00062729176 -0.00069851129 0.0010224976 -330.08072 0 1413700 -330.08072 -330.08072 7.2381452e-05 0.00012246877 1.059638e-05 8.4079204e-05 -330.08072 0 1413708 -330.08072 -330.08072 2.7628326e-07 6.2284392e-07 -8.3008515e-08 2.8901437e-07 -330.08072 0 Loop time of 0.363984 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 = -330.079147081 -330.080721204 -330.080721204 Force two-norm initial, final = 0.602252 2.64663e-08 Force max component initial, final = 0.568636 6.83087e-09 Final line search alpha, max atom move = 1 6.83087e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29736 | 0.29736 | 0.29736 | 0.0 | 81.70 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 5.35 Comm | 0.011599 | 0.011599 | 0.011599 | 0.0 | 3.19 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.12 Other | | 0.03502 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1413708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413708 -330.1226 -330.1226 -212.55177 51.713899 -111.86937 -577.49983 -330.1226 0 1413800 -330.12507 -330.12507 -26.55288 -33.724041 -13.753052 -32.181548 -330.12507 0 1413900 -330.12509 -330.12509 -0.054654785 -0.19182791 0.16129261 -0.13342906 -330.12509 0 1414000 -330.12509 -330.12509 0.034914964 -0.043154083 0.054966626 0.092932348 -330.12509 0 1414100 -330.12509 -330.12509 0.00011787811 0.00053862857 -0.0010357466 0.00085075235 -330.12509 0 1414116 -330.12509 -330.12509 3.5551165e-06 9.0339396e-05 0.00010196531 -0.00018163936 -330.12509 0 Loop time of 0.353974 on 1 procs for 408 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 = -330.122597013 -330.125089678 -330.125089678 Force two-norm initial, final = 0.758783 2.05636e-06 Force max component initial, final = 0.716094 4.99281e-07 Final line search alpha, max atom move = 1 4.99281e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27145 | 0.27145 | 0.27145 | 0.0 | 76.69 Neigh | 0.038583 | 0.038583 | 0.038583 | 0.0 | 10.90 Comm | 0.012145 | 0.012145 | 0.012145 | 0.0 | 3.43 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.11 Other | | 0.03134 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1414116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414116 -330.17325 -330.17325 -240.64757 79.365275 -129.0693 -672.23869 -330.17325 0 1414200 -330.17663 -330.17663 -0.24861339 -6.7359227 0.61383041 5.3762521 -330.17663 0 1414300 -330.17666 -330.17666 0.42513793 0.34289109 -0.39802278 1.3305455 -330.17666 0 1414400 -330.17666 -330.17666 0.21964463 -0.098704469 0.055423033 0.70221534 -330.17666 0 1414500 -330.17666 -330.17666 -0.018480496 -0.10014047 0.40997651 -0.36527752 -330.17666 0 1414600 -330.17666 -330.17666 -0.0037043912 -0.0048807267 0.0020348143 -0.0082672612 -330.17666 0 1414700 -330.17666 -330.17666 -0.00013475751 -0.00041522398 -0.00028544444 0.00029639589 -330.17666 0 1414788 -330.17666 -330.17666 -5.5068446e-06 -5.3864615e-06 -6.019326e-06 -5.1147464e-06 -330.17666 0 Loop time of 0.602016 on 1 procs for 672 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 = -330.173245379 -330.176658995 -330.176658995 Force two-norm initial, final = 0.884555 2.84063e-08 Force max component initial, final = 0.833418 7.46133e-09 Final line search alpha, max atom move = 1 7.46133e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 81.66 Neigh | 0.033221 | 0.033221 | 0.033221 | 0.0 | 5.52 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 3.16 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05727 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414788 -330.22799 -330.22799 -257.00867 100.61601 -142.23155 -729.41047 -330.22799 0 1414800 -330.23156 -330.23156 96.477172 169.98315 22.189585 97.258781 -330.23156 0 1414900 -330.23209 -330.23209 37.977458 27.801083 24.451921 61.679369 -330.23209 0 1415000 -330.23212 -330.23212 3.2769877 5.0341557 1.1490871 3.6477203 -330.23212 0 1415100 -330.23212 -330.23212 1.0611581 0.83183573 1.7052333 0.64640531 -330.23212 0 1415200 -330.23212 -330.23212 0.05479907 -0.24253381 0.051151661 0.35577936 -330.23212 0 1415300 -330.23212 -330.23212 -0.0011551833 -0.0014310029 -0.0012429344 -0.00079161273 -330.23212 0 1415400 -330.23212 -330.23212 -8.018471e-07 -8.284791e-06 2.4871933e-05 -1.8992684e-05 -330.23212 0 1415500 -330.23212 -330.23212 -8.7053565e-08 -6.1393698e-08 -3.5425172e-08 -1.6434182e-07 -330.23212 0 1415600 -330.23212 -330.23212 9.2960551e-10 4.7469569e-09 -1.2716708e-09 -6.8646962e-10 -330.23212 0 1415606 -330.23212 -330.23212 -5.7234988e-10 3.3320665e-09 2.7920641e-09 -7.8411803e-09 -330.23212 0 Loop time of 0.98002 on 1 procs for 818 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.22798891 -330.232116399 -330.232116399 Force two-norm initial, final = 0.962243 1.49247e-11 Force max component initial, final = 0.904114 9.72098e-12 Final line search alpha, max atom move = 1 9.72098e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8068 | 0.8068 | 0.8068 | 0.0 | 82.32 Neigh | 0.045404 | 0.045404 | 0.045404 | 0.0 | 4.63 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.50 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.10 Other | | 0.1021 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 101 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 : 1415606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415606 -330.28231 -330.28231 -258.44235 108.59791 -150.8638 -733.06115 -330.28231 0 1415700 -330.28662 -330.28662 -6.7167244 -30.542493 7.2660844 3.1262358 -330.28662 0 1415800 -330.28668 -330.28668 1.9546978 -5.0819407 -0.87769326 11.823727 -330.28668 0 1415900 -330.28668 -330.28668 -0.23549875 0.058170134 -0.87639145 0.11172507 -330.28668 0 1416000 -330.28668 -330.28668 -0.62320989 -0.11624559 -0.69491163 -1.0584724 -330.28668 0 1416100 -330.28668 -330.28668 -0.0026759998 -0.055591275 0.006119135 0.04144414 -330.28668 0 1416200 -330.28668 -330.28668 -0.00085929695 0.00246319 -0.0017086675 -0.0033324133 -330.28668 0 1416300 -330.28668 -330.28668 -8.4355845e-06 7.913843e-05 5.8777498e-06 -0.00011032293 -330.28668 0 1416376 -330.28668 -330.28668 1.5434168e-08 -2.4902024e-08 1.696664e-08 5.4237887e-08 -330.28668 0 Loop time of 1.11712 on 1 procs for 770 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 = -330.282313077 -330.28668198 -330.28668198 Force two-norm initial, final = 0.970681 3.22021e-10 Force max component initial, final = 0.908445 6.72276e-11 Final line search alpha, max atom move = 1 6.72276e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94519 | 0.94519 | 0.94519 | 0.0 | 84.61 Neigh | 0.056406 | 0.056406 | 0.056406 | 0.0 | 5.05 Comm | 0.036129 | 0.036129 | 0.036129 | 0.0 | 3.23 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.08 Other | | 0.07836 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416376 -330.33006 -330.33006 -237.60509 105.18426 -151.05107 -666.94848 -330.33006 0 1416400 -330.33368 -330.33368 -16.500612 -25.765104 -51.586916 27.850185 -330.33368 0 1416500 -330.33394 -330.33394 2.1802877 -5.5326516 1.7465059 10.327009 -330.33394 0 1416600 -330.33395 -330.33395 -1.275778 -1.1954075 -0.60329569 -2.0286307 -330.33395 0 1416700 -330.33395 -330.33395 -0.010884795 0.016232102 -0.029142434 -0.019744055 -330.33395 0 1416800 -330.33395 -330.33395 -0.00017499934 -0.00056293329 -0.00092840677 0.00096634204 -330.33395 0 1416862 -330.33395 -330.33395 -5.3648005e-05 0.00065691698 -0.00080931686 -8.5441296e-06 -330.33395 0 Loop time of 0.544099 on 1 procs for 486 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 = -330.3300643 -330.333945858 -330.333945858 Force two-norm initial, final = 0.888704 1.46412e-06 Force max component initial, final = 0.82634 1.00264e-06 Final line search alpha, max atom move = 1 1.00264e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40459 | 0.40459 | 0.40459 | 0.0 | 74.36 Neigh | 0.062082 | 0.062082 | 0.062082 | 0.0 | 11.41 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 5.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.04569 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1416862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416862 -330.36365 -330.36365 -183.66422 96.078879 -136.65355 -510.41799 -330.36365 0 1416900 -330.36605 -330.36605 -2.2978018 9.5361082 -16.141308 -0.28820584 -330.36605 0 1417000 -330.36619 -330.36619 0.10654899 1.2768429 -0.30676698 -0.650429 -330.36619 0 1417100 -330.36619 -330.36619 -1.1186158 -1.0422521 -0.51800067 -1.7955946 -330.36619 0 1417200 -330.36619 -330.36619 0.64492899 0.37261252 0.20061372 1.3615607 -330.36619 0 1417300 -330.36619 -330.36619 -0.27776265 -0.086578349 -0.44607948 -0.30063013 -330.36619 0 1417400 -330.36619 -330.36619 -0.042408392 -0.041828248 -0.017344181 -0.068052746 -330.36619 0 1417500 -330.36619 -330.36619 -0.058515355 -0.12996887 -0.04662878 0.0010515838 -330.36619 0 1417600 -330.36619 -330.36619 -0.0076981622 -0.0046701939 -0.0065510711 -0.011873222 -330.36619 0 1417648 -330.36619 -330.36619 0.00050890902 0.00015158875 0.0014089628 -3.3824456e-05 -330.36619 0 Loop time of 1.23672 on 1 procs for 786 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363648744 -330.36619201 -330.36619201 Force two-norm initial, final = 0.690354 2.36803e-06 Force max component initial, final = 0.632277 1.74527e-06 Final line search alpha, max atom move = 1 1.74527e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97749 | 0.97749 | 0.97749 | 0.0 | 79.04 Neigh | 0.083969 | 0.083969 | 0.083969 | 0.0 | 6.79 Comm | 0.049494 | 0.049494 | 0.049494 | 0.0 | 4.00 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.07 Other | | 0.1247 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417648 -330.37536 -330.37536 -79.47973 92.978438 -100.69802 -230.71961 -330.37536 0 1417700 -330.37604 -330.37604 -3.3550209 5.8152001 -14.029363 -1.8509 -330.37604 0 1417800 -330.37607 -330.37607 -4.2457141 -6.1474217 -1.7808123 -4.8089081 -330.37607 0 1417900 -330.37608 -330.37608 1.3068227 -0.17310642 3.523564 0.57001064 -330.37608 0 1418000 -330.37608 -330.37608 0.049662425 0.35348537 0.0233558 -0.2278539 -330.37608 0 1418100 -330.37608 -330.37608 -0.064038249 -0.0052861923 -0.10099028 -0.085838274 -330.37608 0 1418200 -330.37608 -330.37608 -0.00073600247 -0.003375588 0.0037028314 -0.0025352508 -330.37608 0 1418300 -330.37608 -330.37608 -2.6348476e-05 -1.9519562e-05 -3.2187312e-05 -2.7338553e-05 -330.37608 0 1418400 -330.37608 -330.37608 2.0583293e-08 1.4183424e-08 3.834886e-08 9.217597e-09 -330.37608 0 1418471 -330.37608 -330.37608 -1.6830857e-08 -1.6796223e-08 -1.5422211e-08 -1.8274136e-08 -330.37608 0 Loop time of 0.793002 on 1 procs for 823 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375361925 -330.376077965 -330.376077965 Force two-norm initial, final = 0.345287 4.14019e-11 Force max component initial, final = 0.285757 2.26353e-11 Final line search alpha, max atom move = 1 2.26353e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65282 | 0.65282 | 0.65282 | 0.0 | 82.32 Neigh | 0.036053 | 0.036053 | 0.036053 | 0.0 | 4.55 Comm | 0.033197 | 0.033197 | 0.033197 | 0.0 | 4.19 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.07002 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1418471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418471 -330.35918 -330.35918 126.11838 138.5968 -41.787964 281.5463 -330.35918 0 1418500 -330.36002 -330.36002 5.8616643 -6.367504 21.019484 2.9330129 -330.36002 0 1418600 -330.36007 -330.36007 1.5112243 1.3693899 0.75089189 2.4133912 -330.36007 0 1418700 -330.36007 -330.36007 -0.66399447 -0.463291 -0.69781639 -0.83087601 -330.36007 0 1418800 -330.36007 -330.36007 -0.60727604 -0.61556298 -1.1654228 -0.04084229 -330.36007 0 1418900 -330.36008 -330.36008 0.0091228293 0.0023873997 0.011144276 0.013836812 -330.36008 0 1419000 -330.36008 -330.36008 -0.012224061 -0.019857162 -0.029998243 0.013183223 -330.36008 0 1419076 -330.36008 -330.36008 -0.0089230477 -0.010079137 -0.013728012 -0.0029619945 -330.36008 0 Loop time of 0.451945 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359177349 -330.360076323 -330.360076323 Force two-norm initial, final = 0.408796 2.93004e-05 Force max component initial, final = 0.348681 1.70051e-05 Final line search alpha, max atom move = 1 1.70051e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37267 | 0.37267 | 0.37267 | 0.0 | 82.46 Neigh | 0.023963 | 0.023963 | 0.023963 | 0.0 | 5.30 Comm | 0.014195 | 0.014195 | 0.014195 | 0.0 | 3.14 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04049 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1419076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419076 -330.31451 -330.31451 317.50581 160.64863 7.9970181 783.87178 -330.31451 0 1419100 -330.31884 -330.31884 7.1007832 26.681955 -2.3429268 -3.0366788 -330.31884 0 1419200 -330.31911 -330.31911 -0.69152237 -1.4428155 -0.59965579 -0.032095807 -330.31911 0 1419300 -330.31912 -330.31912 1.0192817 2.6649548 0.35445098 0.038439365 -330.31912 0 1419400 -330.31912 -330.31912 0.4433865 0.36915299 1.0748947 -0.11388815 -330.31912 0 1419500 -330.31912 -330.31912 0.027130543 -0.056052542 0.19282147 -0.055377294 -330.31912 0 1419600 -330.31912 -330.31912 -0.00035279995 -0.12292037 0.088640632 0.033221334 -330.31912 0 1419700 -330.31912 -330.31912 -0.051863675 -0.045440297 -0.051368366 -0.058782362 -330.31912 0 1419800 -330.31912 -330.31912 0.0044993807 -0.0042766158 0.010087507 0.0076872511 -330.31912 0 1419900 -330.31912 -330.31912 -1.4174969e-06 -4.6451231e-05 0.00011273583 -7.0537094e-05 -330.31912 0 1420000 -330.31912 -330.31912 -2.6872185e-06 -3.1658573e-06 -2.6431266e-06 -2.2526716e-06 -330.31912 0 1420100 -330.31912 -330.31912 -3.2208945e-10 -1.8343234e-13 2.3509081e-09 -3.316993e-09 -330.31912 0 1420108 -330.31912 -330.31912 1.5164053e-09 -1.4162237e-09 3.5588898e-09 2.4065497e-09 -330.31912 0 Loop time of 0.987601 on 1 procs for 1032 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314513472 -330.319115633 -330.319115633 Force two-norm initial, final = 1.02949 1.13904e-11 Force max component initial, final = 0.970886 4.40935e-12 Final line search alpha, max atom move = 1 4.40935e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84725 | 0.84725 | 0.84725 | 0.0 | 85.79 Neigh | 0.025986 | 0.025986 | 0.025986 | 0.0 | 2.63 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 2.41 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.08939 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420108 -330.25095 -330.25095 395.03679 105.80211 35.687873 1043.6204 -330.25095 0 1420200 -330.25847 -330.25847 4.0316824 -0.54162738 27.291522 -14.654848 -330.25847 0 1420300 -330.25853 -330.25853 -4.5013408 -3.8597432 -5.1547669 -4.4895121 -330.25853 0 1420400 -330.25853 -330.25853 -3.122305 -3.9708723 -4.3133856 -1.0826571 -330.25853 0 1420500 -330.25853 -330.25853 0.036842959 1.0032702 1.1025327 -1.995274 -330.25853 0 1420600 -330.25854 -330.25854 -0.32371625 -0.31304001 -0.27076891 -0.38733983 -330.25854 0 1420700 -330.25854 -330.25854 -0.074962113 -0.098164838 -0.074095616 -0.052625884 -330.25854 0 1420800 -330.25854 -330.25854 -0.18709165 -0.24109509 -0.17964472 -0.14053513 -330.25854 0 1420900 -330.25854 -330.25854 0.00056943067 0.0015997475 0.0013153813 -0.0012068368 -330.25854 0 1421000 -330.25854 -330.25854 0.00068342242 0.00084413807 0.00049058449 0.0007155447 -330.25854 0 1421100 -330.25854 -330.25854 2.2071801e-07 2.2652887e-06 -4.7372539e-06 3.1341192e-06 -330.25854 0 1421200 -330.25854 -330.25854 9.3447236e-07 1.3867881e-06 1.7188773e-06 -3.0224832e-07 -330.25854 0 1421243 -330.25854 -330.25854 -2.9841383e-08 -2.8415661e-08 -1.9092525e-08 -4.2015961e-08 -330.25854 0 Loop time of 1.07119 on 1 procs for 1135 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.250950621 -330.258535093 -330.258535093 Force two-norm initial, final = 1.35158 6.86907e-11 Force max component initial, final = 1.29291 5.20413e-11 Final line search alpha, max atom move = 1 5.20413e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90568 | 0.90568 | 0.90568 | 0.0 | 84.55 Neigh | 0.033283 | 0.033283 | 0.033283 | 0.0 | 3.11 Comm | 0.025745 | 0.025745 | 0.025745 | 0.0 | 2.40 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.10 Other | | 0.1052 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1421243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421243 -330.1767 -330.1767 412.17372 32.17588 47.430185 1156.9151 -330.1767 0 1421300 -330.18542 -330.18542 -1.6951057 29.119738 -19.436883 -14.768172 -330.18542 0 1421400 -330.18564 -330.18564 -2.4372275 -1.8735369 -2.5967599 -2.8413858 -330.18564 0 1421500 -330.18565 -330.18565 0.22009901 0.37024325 0.52889796 -0.23884417 -330.18565 0 1421600 -330.18565 -330.18565 -0.52340025 -0.60385092 -0.34794357 -0.61840628 -330.18565 0 1421700 -330.18565 -330.18565 -0.013902667 -0.013562031 0.00024219141 -0.028388162 -330.18565 0 1421800 -330.18565 -330.18565 0.0049645324 0.0035604165 0.0065447373 0.0047884433 -330.18565 0 1421867 -330.18565 -330.18565 3.9697947e-05 0.00023382169 9.0517559e-05 -0.00020524541 -330.18565 0 Loop time of 0.861696 on 1 procs for 624 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176699288 -330.1856477 -330.1856477 Force two-norm initial, final = 1.49194 4.49026e-07 Force max component initial, final = 1.43367 2.8991e-07 Final line search alpha, max atom move = 1 2.8991e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72579 | 0.72579 | 0.72579 | 0.0 | 84.23 Neigh | 0.064977 | 0.064977 | 0.064977 | 0.0 | 7.54 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 2.05 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.05246 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1421867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421867 -330.09822 -330.09822 403.57694 -26.358629 51.708747 1185.3807 -330.09822 0 1421900 -330.10699 -330.10699 -50.107632 -82.533601 -69.033281 1.2439862 -330.10699 0 1422000 -330.1073 -330.1073 -1.5117946 -1.2200969 0.21649637 -3.5317833 -330.1073 0 1422100 -330.1073 -330.1073 0.064702882 -0.2360472 0.47747333 -0.047317482 -330.1073 0 1422200 -330.1073 -330.1073 -0.080231886 -0.20761585 0.11248876 -0.14556857 -330.1073 0 1422300 -330.1073 -330.1073 -0.0040472269 0.00074822371 -0.00044909409 -0.01244081 -330.1073 0 1422400 -330.1073 -330.1073 -6.0805819e-05 5.6733047e-05 -7.6288739e-05 -0.00016286177 -330.1073 0 1422500 -330.1073 -330.1073 -1.8832586e-07 -4.940182e-06 2.8719228e-05 -2.4344024e-05 -330.1073 0 1422600 -330.1073 -330.1073 2.1720855e-08 -9.5875721e-07 -1.5377885e-06 2.5617083e-06 -330.1073 0 1422660 -330.1073 -330.1073 9.9919163e-09 7.9631535e-09 9.3982141e-09 1.2614381e-08 -330.1073 0 Loop time of 1.05026 on 1 procs for 793 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098219121 -330.107304915 -330.107304915 Force two-norm initial, final = 1.52783 2.61019e-11 Force max component initial, final = 1.46937 1.56328e-11 Final line search alpha, max atom move = 1 1.56328e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88056 | 0.88056 | 0.88056 | 0.0 | 83.84 Neigh | 0.037037 | 0.037037 | 0.037037 | 0.0 | 3.53 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 3.71 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.08 Other | | 0.09271 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 1422660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422660 -330.02092 -330.02092 385.73399 -55.856428 54.431607 1158.6268 -330.02092 0 1422700 -330.02901 -330.02901 -2.8153326 -27.849976 22.858496 -3.4545176 -330.02901 0 1422800 -330.02932 -330.02932 11.846257 3.7066138 19.786704 12.045453 -330.02932 0 1422900 -330.02934 -330.02934 -0.55298595 -0.53908632 -1.1290015 0.0091300048 -330.02934 0 1423000 -330.02934 -330.02934 -0.51889809 0.49670106 -0.752141 -1.3012543 -330.02934 0 1423100 -330.02934 -330.02934 0.078196984 0.10907963 0.03972722 0.085784104 -330.02934 0 1423200 -330.02934 -330.02934 3.0187222e-05 -0.00017049946 6.47201e-05 0.00019634102 -330.02934 0 1423269 -330.02934 -330.02934 0.00056595802 0.00035275043 0.0007727204 0.00057240322 -330.02934 0 Loop time of 0.738249 on 1 procs for 609 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 = -330.020923122 -330.029337461 -330.029337461 Force two-norm initial, final = 1.49359 1.28416e-06 Force max component initial, final = 1.43662 9.58373e-07 Final line search alpha, max atom move = 1 9.58373e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52799 | 0.52799 | 0.52799 | 0.0 | 71.52 Neigh | 0.087829 | 0.087829 | 0.087829 | 0.0 | 11.90 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 2.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.10 Other | | 0.1019 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1423269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423269 -329.94917 -329.94917 362.74005 -58.547077 57.222557 1089.5447 -329.94917 0 1423300 -329.95608 -329.95608 -5.294406 -9.4658994 -10.063719 3.6464 -329.95608 0 1423400 -329.9564 -329.9564 -4.5594591 -9.1095762 -4.6826488 0.11384768 -329.9564 0 1423500 -329.9564 -329.9564 -0.041303999 -0.1157995 0.077101058 -0.085213551 -329.9564 0 1423600 -329.95641 -329.95641 0.25339911 0.44690844 0.030248206 0.28304068 -329.95641 0 1423700 -329.95641 -329.95641 -0.0084863835 0.0062069855 -0.013276453 -0.018389683 -329.95641 0 1423800 -329.95641 -329.95641 8.1513763e-06 0.00010310233 -0.00019690722 0.00011825903 -329.95641 0 1423900 -329.95641 -329.95641 -2.6274226e-07 2.0803865e-06 3.2570421e-07 -3.1943175e-06 -329.95641 0 1424000 -329.95641 -329.95641 3.1286725e-08 1.1295235e-08 9.035454e-08 -7.7896005e-09 -329.95641 0 1424012 -329.95641 -329.95641 -1.5540999e-08 -1.4422267e-08 -2.1192645e-08 -1.1008085e-08 -329.95641 0 Loop time of 0.838153 on 1 procs for 743 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 = -329.949167889 -329.956405075 -329.956405075 Force two-norm initial, final = 1.40399 3.54892e-11 Force max component initial, final = 1.35136 2.6292e-11 Final line search alpha, max atom move = 1 2.6292e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69846 | 0.69846 | 0.69846 | 0.0 | 83.33 Neigh | 0.034221 | 0.034221 | 0.034221 | 0.0 | 4.08 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 2.59 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.08274 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 75 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 : 1424012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424012 -329.88594 -329.88594 329.02345 -52.698512 56.769527 982.99934 -329.88594 0 1424100 -329.89165 -329.89165 0.25835337 2.0772309 -4.1704323 2.8682615 -329.89165 0 1424200 -329.89169 -329.89169 0.44864742 0.33537946 0.0037853624 1.0067774 -329.89169 0 1424300 -329.8917 -329.8917 0.25016452 -0.50264852 2.3885674 -1.1354253 -329.8917 0 1424400 -329.8917 -329.8917 -0.0070929351 0.0045253821 -0.0072785807 -0.018525607 -329.8917 0 1424500 -329.8917 -329.8917 0.00035310158 0.0013600583 -0.00069314037 0.00039238682 -329.8917 0 1424600 -329.8917 -329.8917 1.9828523e-06 7.0712709e-05 -4.8516829e-05 -1.6247324e-05 -329.8917 0 1424604 -329.8917 -329.8917 1.1002244e-06 4.763678e-05 -3.3021212e-05 -1.1314895e-05 -329.8917 0 Loop time of 1.01399 on 1 procs for 592 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885937872 -329.891696026 -329.891696026 Force two-norm initial, final = 1.26599 7.37178e-08 Force max component initial, final = 1.21956 5.9126e-08 Final line search alpha, max atom move = 1 5.9126e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79361 | 0.79361 | 0.79361 | 0.0 | 78.27 Neigh | 0.072548 | 0.072548 | 0.072548 | 0.0 | 7.15 Comm | 0.049788 | 0.049788 | 0.049788 | 0.0 | 4.91 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.09725 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424604 -329.83252 -329.83252 280.49292 -54.078997 50.324974 845.23279 -329.83252 0 1424700 -329.83667 -329.83667 -9.2253388 -5.4155268 3.6694957 -25.929985 -329.83667 0 1424800 -329.8367 -329.8367 -0.8962914 -1.8121699 -1.3983803 0.52167597 -329.8367 0 1424900 -329.8367 -329.8367 -1.7001421 -1.7293926 -0.59260956 -2.7784242 -329.8367 0 1425000 -329.8367 -329.8367 0.66318849 0.051609671 1.1005237 0.8374321 -329.8367 0 1425100 -329.8367 -329.8367 -0.0034693923 0.014099884 -0.011487018 -0.013021043 -329.8367 0 1425200 -329.8367 -329.8367 -4.3715963e-05 -0.00014020664 0.0018088951 -0.0017998364 -329.8367 0 1425300 -329.8367 -329.8367 -1.975572e-08 9.3674197e-05 -1.2608074e-05 -8.112539e-05 -329.8367 0 1425400 -329.8367 -329.8367 8.4122154e-09 -1.883092e-08 2.695082e-08 1.7116747e-08 -329.8367 0 1425429 -329.8367 -329.8367 -4.1726048e-08 -4.6976763e-08 -2.5857758e-08 -5.2343623e-08 -329.8367 0 Loop time of 1.16228 on 1 procs for 825 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832518633 -329.836703663 -329.836703663 Force two-norm initial, final = 1.08856 9.36758e-11 Force max component initial, final = 1.04892 6.49507e-11 Final line search alpha, max atom move = 1 6.49507e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93098 | 0.93098 | 0.93098 | 0.0 | 80.10 Neigh | 0.097824 | 0.097824 | 0.097824 | 0.0 | 8.42 Comm | 0.025367 | 0.025367 | 0.025367 | 0.0 | 2.18 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.107 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 121 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 : 1425429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425429 -329.78896 -329.78896 224.5955 -55.407979 40.328796 688.86569 -329.78896 0 1425500 -329.79168 -329.79168 -9.2202737 -0.5136098 17.752868 -44.900079 -329.79168 0 1425600 -329.79171 -329.79171 0.026761532 0.17421276 0.21375074 -0.3076789 -329.79171 0 1425700 -329.79171 -329.79171 0.034007169 0.45346958 -0.075690887 -0.27575719 -329.79171 0 1425800 -329.79171 -329.79171 -0.0002155097 0.54527774 -0.82908225 0.28315797 -329.79171 0 1425900 -329.79171 -329.79171 0.0017852887 -0.0047299003 0.018058775 -0.0079730083 -329.79171 0 1425926 -329.79171 -329.79171 0.0072152665 0.044283974 0.0046701135 -0.027308288 -329.79171 0 Loop time of 0.930405 on 1 procs for 497 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788956656 -329.791708324 -329.791708324 Force two-norm initial, final = 0.887692 6.51079e-05 Force max component initial, final = 0.855076 5.4985e-05 Final line search alpha, max atom move = 1 5.4985e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73601 | 0.73601 | 0.73601 | 0.0 | 79.11 Neigh | 0.057013 | 0.057013 | 0.057013 | 0.0 | 6.13 Comm | 0.031696 | 0.031696 | 0.031696 | 0.0 | 3.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.105 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1425926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425926 -329.75513 -329.75513 172.37153 -39.99611 30.304672 526.80603 -329.75513 0 1426000 -329.75672 -329.75672 -16.335116 -15.146076 -28.697179 -5.1620928 -329.75672 0 1426100 -329.75674 -329.75674 0.41070264 0.97659583 -0.29126207 0.54677415 -329.75674 0 1426200 -329.75674 -329.75674 -0.41218377 -0.1376159 0.16661648 -1.2655519 -329.75674 0 1426300 -329.75674 -329.75674 0.10054604 0.10579019 0.088742455 0.10710547 -329.75674 0 1426400 -329.75674 -329.75674 -0.006737985 -0.01107995 -0.01282886 0.0036948549 -329.75674 0 1426438 -329.75674 -329.75674 -1.9557183e-05 0.00034821166 -0.00033169203 -7.5191181e-05 -329.75674 0 Loop time of 0.68491 on 1 procs for 512 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.755133743 -329.756740525 -329.756740525 Force two-norm initial, final = 0.678444 7.73196e-07 Force max component initial, final = 0.654039 4.32405e-07 Final line search alpha, max atom move = 1 4.32405e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57488 | 0.57488 | 0.57488 | 0.0 | 83.93 Neigh | 0.033186 | 0.033186 | 0.033186 | 0.0 | 4.85 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 2.33 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 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: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1426438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426438 -329.73143 -329.73143 125.39852 -8.9737052 21.036451 364.13283 -329.73143 0 1426500 -329.73219 -329.73219 2.032518 2.3082214 2.8306141 0.95871866 -329.73219 0 1426600 -329.73221 -329.73221 -0.32590625 0.41325866 -0.42514735 -0.96583007 -329.73221 0 1426700 -329.73221 -329.73221 -1.5037202 -0.93787558 -0.7975571 -2.7757279 -329.73221 0 1426800 -329.73221 -329.73221 0.1028586 0.084684925 0.085881905 0.13800896 -329.73221 0 1426900 -329.73221 -329.73221 -0.002397353 0.0073411443 0.011814189 -0.026347392 -329.73221 0 1426995 -329.73221 -329.73221 0.0032305978 -0.0021237399 0.0098153425 0.0020001909 -329.73221 0 Loop time of 0.818009 on 1 procs for 557 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.73143091 -329.732206535 -329.732206535 Force two-norm initial, final = 0.46787 1.2784e-05 Force max component initial, final = 0.452144 1.21891e-05 Final line search alpha, max atom move = 1 1.21891e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65049 | 0.65049 | 0.65049 | 0.0 | 79.52 Neigh | 0.074484 | 0.074484 | 0.074484 | 0.0 | 9.11 Comm | 0.02885 | 0.02885 | 0.02885 | 0.0 | 3.53 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06334 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1426995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426995 -329.71859 -329.71859 73.713146 12.307914 11.663722 197.1678 -329.71859 0 1427000 -329.71874 -329.71874 -15.991002 -54.968659 -49.202827 56.198479 -329.71874 0 1427100 -329.71883 -329.71883 1.4160422 0.60292097 2.8617656 0.78344002 -329.71883 0 1427200 -329.71883 -329.71883 -0.68899061 -0.39111182 -0.7539919 -0.92186812 -329.71883 0 1427300 -329.71883 -329.71883 0.64503284 0.55439976 0.71694612 0.66375264 -329.71883 0 1427400 -329.71883 -329.71883 -0.01579642 -0.00068604525 -0.033606866 -0.013096348 -329.71883 0 1427500 -329.71883 -329.71883 -1.762512e-05 1.5765065e-05 -5.8819548e-05 -9.8208777e-06 -329.71883 0 1427600 -329.71883 -329.71883 -2.2399648e-08 4.2012575e-07 -4.5866178e-07 -2.8662916e-08 -329.71883 0 1427692 -329.71883 -329.71883 2.6722451e-08 4.8905784e-09 5.4562816e-08 2.0713959e-08 -329.71883 0 Loop time of 1.2773 on 1 procs for 697 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 = -329.718590683 -329.718829151 -329.718829151 Force two-norm initial, final = 0.254032 8.95567e-11 Force max component initial, final = 0.244851 6.77635e-11 Final line search alpha, max atom move = 1 6.77635e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 82.24 Neigh | 0.0195 | 0.0195 | 0.0195 | 0.0 | 1.53 Comm | 0.03604 | 0.03604 | 0.03604 | 0.0 | 2.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.01651 | 0.01651 | 0.01651 | 0.0 | 1.29 Other | | 0.1547 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 46 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 : 1427692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427692 -329.7171 -329.7171 9.6885891 3.5813831 1.6465629 23.837821 -329.7171 0 1427700 -329.71711 -329.71711 -1.7573397 -3.3651692 -3.2703001 1.3634503 -329.71711 0 1427800 -329.71712 -329.71712 1.3736569 2.1718018 0.59954978 1.3496192 -329.71712 0 1427900 -329.71712 -329.71712 -0.096019177 -0.41053154 0.44057429 -0.31810028 -329.71712 0 1428000 -329.71712 -329.71712 0.019227843 -0.044878798 0.22996806 -0.12740573 -329.71712 0 1428100 -329.71712 -329.71712 -0.011981515 -0.51633893 0.2797892 0.20060518 -329.71712 0 1428200 -329.71712 -329.71712 -0.0032809768 -0.001473834 -0.0042838499 -0.0040852465 -329.71712 0 1428300 -329.71712 -329.71712 -3.0593798e-05 -7.2415718e-05 -1.0053568e-07 -1.926514e-05 -329.71712 0 1428400 -329.71712 -329.71712 -1.2880773e-08 4.0011738e-07 1.875882e-07 -6.2634789e-07 -329.71712 0 1428500 -329.71712 -329.71712 -3.4396738e-09 -3.0612681e-09 3.2113605e-08 -3.9371358e-08 -329.71712 0 1428509 -329.71712 -329.71712 2.9584667e-08 9.0508032e-08 8.6592298e-08 -8.8346328e-08 -329.71712 0 Loop time of 1.46869 on 1 procs for 817 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717101292 -329.717118539 -329.717118539 Force two-norm initial, final = 0.0345721 1.91788e-10 Force max component initial, final = 0.0296047 1.12405e-10 Final line search alpha, max atom move = 1 1.12405e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 86.72 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 1.41 Comm | 0.063908 | 0.063908 | 0.063908 | 0.0 | 4.35 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.07 Other | | 0.1092 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 14 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 : 1428509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428509 -329.72695 -329.72695 -54.922826 -11.091437 -8.086869 -145.59017 -329.72695 0 1428600 -329.72709 -329.72709 -2.6134126 -5.2650925 -3.6057901 1.0306448 -329.72709 0 1428700 -329.72709 -329.72709 -0.53361788 -0.35109163 -0.78327428 -0.46648773 -329.72709 0 1428800 -329.72709 -329.72709 0.0070002762 0.032597288 -0.00095319549 -0.010643264 -329.72709 0 1428900 -329.72709 -329.72709 0.027737511 0.027772765 0.034597589 0.020842179 -329.72709 0 1429000 -329.72709 -329.72709 3.4302773e-05 -6.7561501e-05 0.00010265179 6.7818031e-05 -329.72709 0 1429100 -329.72709 -329.72709 4.2638555e-07 4.5560773e-07 5.7628743e-07 2.4726147e-07 -329.72709 0 1429135 -329.72709 -329.72709 -9.6179443e-09 -7.6316518e-09 -6.2379665e-09 -1.4984215e-08 -329.72709 0 Loop time of 0.747995 on 1 procs for 626 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72694971 -329.727094623 -329.727094623 Force two-norm initial, final = 0.188335 2.65342e-11 Force max component initial, final = 0.180813 1.86094e-11 Final line search alpha, max atom move = 1 1.86094e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58857 | 0.58857 | 0.58857 | 0.0 | 78.69 Neigh | 0.05671 | 0.05671 | 0.05671 | 0.0 | 7.58 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 2.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.08469 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1429135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429135 -329.7477 -329.7477 -105.3362 0.85557987 -16.542765 -300.32142 -329.7477 0 1429200 -329.74827 -329.74827 0.50939677 -3.765657 -3.4323179 8.7261652 -329.74827 0 1429300 -329.74828 -329.74828 0.0065971631 0.95478086 -0.29336866 -0.64162071 -329.74828 0 1429400 -329.74828 -329.74828 0.13037377 0.80583996 0.50102392 -0.91574256 -329.74828 0 1429500 -329.74828 -329.74828 0.066991762 0.064744514 0.066843931 0.069386841 -329.74828 0 1429600 -329.74828 -329.74828 0.00011720041 0.001880401 -0.010038143 0.0085093436 -329.74828 0 1429700 -329.74828 -329.74828 -1.9239622e-05 -0.0011633349 0.00054055098 0.00056506506 -329.74828 0 1429782 -329.74828 -329.74828 -8.2307983e-06 -3.1461827e-05 -1.8935796e-05 2.5705228e-05 -329.74828 0 Loop time of 0.816661 on 1 procs for 647 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 = -329.74770304 -329.748280177 -329.748280177 Force two-norm initial, final = 0.38632 5.62042e-08 Force max component initial, final = 0.37296 3.90672e-08 Final line search alpha, max atom move = 1 3.90672e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64077 | 0.64077 | 0.64077 | 0.0 | 78.46 Neigh | 0.074857 | 0.074857 | 0.074857 | 0.0 | 9.17 Comm | 0.043068 | 0.043068 | 0.043068 | 0.0 | 5.27 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.09 Other | | 0.05713 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1429782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429782 -329.77865 -329.77865 -146.02142 29.357217 -23.956361 -443.46512 -329.77865 0 1429800 -329.77981 -329.77981 101.12053 94.228981 137.85501 71.277596 -329.77981 0 1429900 -329.77991 -329.77991 -3.2984284 -3.2779659 -0.0060206605 -6.6112987 -329.77991 0 1430000 -329.77991 -329.77991 0.39248469 -0.0070880284 0.84377336 0.34076873 -329.77991 0 1430100 -329.77991 -329.77991 -0.0032465643 0.030043374 -0.040591128 0.00080806142 -329.77991 0 1430200 -329.77991 -329.77991 -0.00088814678 -0.00086369706 -0.00085585681 -0.00094488647 -329.77991 0 1430300 -329.77991 -329.77991 -1.2229376e-06 -8.4498935e-07 1.2788288e-06 -4.1026522e-06 -329.77991 0 1430310 -329.77991 -329.77991 -1.0762073e-07 -1.1176348e-06 2.1389654e-07 5.8087607e-07 -329.77991 0 Loop time of 0.829491 on 1 procs for 528 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.778647691 -329.77991463 -329.77991463 Force two-norm initial, final = 0.571249 1.98435e-09 Force max component initial, final = 0.550674 1.38757e-09 Final line search alpha, max atom move = 1 1.38757e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73727 | 0.73727 | 0.73727 | 0.0 | 88.88 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.17 Comm | 0.016052 | 0.016052 | 0.016052 | 0.0 | 1.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.04916 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1430310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430310 -329.81931 -329.81931 -189.96291 45.717009 -31.604313 -584.00142 -329.81931 0 1430400 -329.82153 -329.82153 -4.2037974 -14.835847 5.0640642 -2.8396099 -329.82153 0 1430500 -329.82155 -329.82155 -0.14147324 -2.7191353 0.98819964 1.3065159 -329.82155 0 1430600 -329.82155 -329.82155 0.14262899 -0.33043983 0.50014956 0.25817724 -329.82155 0 1430700 -329.82155 -329.82155 0.0010388075 -0.13258975 -0.0069764137 0.14268259 -329.82155 0 1430800 -329.82155 -329.82155 0.00075022675 -0.00015522749 0.0068355035 -0.0044295958 -329.82155 0 1430900 -329.82155 -329.82155 -0.00015556021 -0.0007794164 -0.00054204472 0.00085478049 -329.82155 0 1430975 -329.82155 -329.82155 -0.00014693046 0.00044867539 -0.00018930538 -0.00070016138 -329.82155 0 Loop time of 0.824673 on 1 procs for 665 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 = -329.81931383 -329.821549583 -329.821549583 Force two-norm initial, final = 0.752566 1.06501e-06 Force max component initial, final = 0.725089 8.69382e-07 Final line search alpha, max atom move = 1 8.69382e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60082 | 0.60082 | 0.60082 | 0.0 | 72.86 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 13.75 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 3.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.07731 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1430975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430975 -329.86984 -329.86984 -240.53828 41.839087 -39.914873 -723.53907 -329.86984 0 1431000 -329.87313 -329.87313 -19.518606 -46.713902 -13.089728 1.2478115 -329.87313 0 1431100 -329.87334 -329.87334 2.6123708 5.9991624 -7.2431764 9.0811265 -329.87334 0 1431200 -329.87335 -329.87335 0.11311495 -0.05730723 0.30405655 0.092595533 -329.87335 0 1431300 -329.87335 -329.87335 0.19581925 -0.0057082001 0.018662591 0.57450337 -329.87335 0 1431400 -329.87335 -329.87335 0.045508428 0.033062376 0.13559248 -0.032129576 -329.87335 0 1431500 -329.87335 -329.87335 0.1431436 0.078957536 0.23370762 0.11676565 -329.87335 0 1431600 -329.87335 -329.87335 0.014150382 0.0077909725 0.02517442 0.0094857521 -329.87335 0 1431700 -329.87335 -329.87335 -1.6097821e-08 -0.00011617683 0.00019384785 -7.7719306e-05 -329.87335 0 1431800 -329.87335 -329.87335 -4.5430923e-06 -1.4785906e-05 -1.9365926e-05 2.0522556e-05 -329.87335 0 1431900 -329.87335 -329.87335 -1.4172469e-08 -3.8719024e-08 -1.2466273e-08 8.6678913e-09 -329.87335 0 1431966 -329.87335 -329.87335 -9.2024631e-08 -1.2930636e-07 -5.4598301e-08 -9.216923e-08 -329.87335 0 Loop time of 1.52139 on 1 procs for 991 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.869844667 -329.873349626 -329.873349626 Force two-norm initial, final = 0.930833 2.22106e-10 Force max component initial, final = 0.898181 1.60464e-10 Final line search alpha, max atom move = 1 1.60464e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 81.23 Neigh | 0.034658 | 0.034658 | 0.034658 | 0.0 | 2.28 Comm | 0.060899 | 0.060899 | 0.060899 | 0.0 | 4.00 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.08 Other | | 0.1885 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 83 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 : 1431966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431966 -329.93066 -329.93066 -288.64131 32.784565 -46.887968 -851.82054 -329.93066 0 1432000 -329.93539 -329.93539 63.898595 16.066601 101.47714 74.152043 -329.93539 0 1432100 -329.93563 -329.93563 -2.5304446 4.7917012 -5.1848362 -7.1981987 -329.93563 0 1432200 -329.93564 -329.93564 -0.94514936 -0.42975564 0.03232966 -2.4380221 -329.93564 0 1432300 -329.93564 -329.93564 -0.18865529 0.031738793 0.78650445 -1.3842091 -329.93564 0 1432400 -329.93564 -329.93564 0.067226289 0.06779338 0.079874323 0.054011164 -329.93564 0 1432500 -329.93564 -329.93564 0.0006856582 0.0013550167 -0.0010228503 0.0017248083 -329.93564 0 1432539 -329.93564 -329.93564 -0.00340278 -0.0092969763 0.0088723555 -0.0097837193 -329.93564 0 Loop time of 0.644971 on 1 procs for 573 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 = -329.930656556 -329.93563759 -329.93563759 Force two-norm initial, final = 1.09466 2.20566e-05 Force max component initial, final = 1.05719 1.21441e-05 Final line search alpha, max atom move = 1 1.21441e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49621 | 0.49621 | 0.49621 | 0.0 | 76.94 Neigh | 0.076365 | 0.076365 | 0.076365 | 0.0 | 11.84 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 2.88 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.11 Other | | 0.05302 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1432539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432539 -330.00136 -330.00136 -321.18628 35.182587 -49.289058 -949.45237 -330.00136 0 1432600 -330.00759 -330.00759 -49.062789 -32.540107 -77.520375 -37.127884 -330.00759 0 1432700 -330.00776 -330.00776 0.65860372 1.1868854 1.9705675 -1.1816418 -330.00776 0 1432800 -330.00776 -330.00776 0.70666855 0.84048864 1.7295744 -0.45005742 -330.00776 0 1432900 -330.00776 -330.00776 1.1871184 1.2460485 1.1767418 1.138565 -330.00776 0 1433000 -330.00776 -330.00776 0.1000399 0.197654 0.030980053 0.071485643 -330.00776 0 1433100 -330.00776 -330.00776 0.00036215345 -0.0022117709 0.0010548061 0.0022434251 -330.00776 0 1433136 -330.00776 -330.00776 0.00015164622 0.0001149911 0.00016840466 0.00017154291 -330.00776 0 Loop time of 0.981895 on 1 procs for 597 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.001364969 -330.007763661 -330.007763661 Force two-norm initial, final = 1.22027 3.32846e-07 Force max component initial, final = 1.17804 2.12879e-07 Final line search alpha, max atom move = 1 2.12879e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76022 | 0.76022 | 0.76022 | 0.0 | 77.42 Neigh | 0.057464 | 0.057464 | 0.057464 | 0.0 | 5.85 Comm | 0.032222 | 0.032222 | 0.032222 | 0.0 | 3.28 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.07 Other | | 0.1312 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 136 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 : 1433136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433136 -330.07965 -330.07965 -334.75269 43.507245 -47.706947 -1000.0584 -330.07965 0 1433200 -330.08699 -330.08699 -24.002848 -22.819928 -0.58839647 -48.600218 -330.08699 0 1433300 -330.0871 -330.0871 6.2255186 6.9385087 5.5323287 6.2057184 -330.0871 0 1433400 -330.0871 -330.0871 -2.2767238 -1.7743251 -4.4131717 -0.64267448 -330.0871 0 1433500 -330.0871 -330.0871 2.2806373 1.7318543 2.5345412 2.5755164 -330.0871 0 1433600 -330.0871 -330.0871 -0.07148045 0.089895099 -0.30387979 -0.00045665267 -330.0871 0 1433700 -330.0871 -330.0871 0.11331395 0.23212242 -0.022777485 0.1305969 -330.0871 0 1433800 -330.0871 -330.0871 -0.016639554 -0.075016655 -0.0066832546 0.031781247 -330.0871 0 1433900 -330.0871 -330.0871 0.0023823069 0.010326308 0.014556431 -0.017735818 -330.0871 0 1433985 -330.0871 -330.0871 7.0467209e-05 8.6958534e-05 4.820542e-05 7.6237672e-05 -330.0871 0 Loop time of 1.07613 on 1 procs for 849 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 = -330.079647743 -330.0871011 -330.0871011 Force two-norm initial, final = 1.28682 2.30638e-07 Force max component initial, final = 1.24047 1.07807e-07 Final line search alpha, max atom move = 1 1.07807e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80271 | 0.80271 | 0.80271 | 0.0 | 74.59 Neigh | 0.12462 | 0.12462 | 0.12462 | 0.0 | 11.58 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 2.39 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.09 Other | | 0.122 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1433985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433985 -330.16106 -330.16106 -335.91793 37.349251 -45.632896 -999.47014 -330.16106 0 1434000 -330.16818 -330.16818 -36.1263 -27.295202 -58.196983 -22.886713 -330.16818 0 1434100 -330.169 -330.169 10.509092 12.864469 10.409583 8.2532224 -330.169 0 1434200 -330.16901 -330.16901 1.4460355 1.7197215 1.5798892 1.0384959 -330.16901 0 1434300 -330.16901 -330.16901 0.36549393 0.59692762 0.39680598 0.10274818 -330.16901 0 1434400 -330.16902 -330.16902 0.033703851 0.05789197 0.047874267 -0.0046546833 -330.16902 0 1434500 -330.16902 -330.16902 0.079798987 0.12424849 0.063219367 0.051929101 -330.16902 0 1434600 -330.16902 -330.16902 0.032111614 -0.00058827701 0.1408381 -0.043914984 -330.16902 0 1434700 -330.16902 -330.16902 0.10617033 0.17979073 0.025623796 0.11309647 -330.16902 0 1434800 -330.16902 -330.16902 -0.00016531949 -0.00013734284 -0.00016147244 -0.00019714319 -330.16902 0 1434900 -330.16902 -330.16902 1.7758143e-08 4.9495991e-08 6.91777e-08 -6.5399263e-08 -330.16902 0 1434999 -330.16902 -330.16902 -3.3476362e-09 -5.2896462e-09 -1.366541e-09 -3.3867214e-09 -330.16902 0 Loop time of 1.40954 on 1 procs for 1014 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.161064623 -330.169015037 -330.169015037 Force two-norm initial, final = 1.28793 9.14563e-12 Force max component initial, final = 1.23937 6.55571e-12 Final line search alpha, max atom move = 1 6.55571e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 82.63 Neigh | 0.081193 | 0.081193 | 0.081193 | 0.0 | 5.76 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 2.06 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.08 Other | | 0.1332 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1434999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434999 -330.23969 -330.23969 -327.67445 7.1416964 -43.574448 -946.59059 -330.23969 0 1435000 -330.24006 -330.24006 290.40752 439.99407 404.57047 26.658011 -330.24006 0 1435100 -330.24738 -330.24738 -9.2970711 -15.846384 -1.2354812 -10.809348 -330.24738 0 1435200 -330.24741 -330.24741 1.7420031 -0.075508892 0.089280718 5.2122374 -330.24741 0 1435300 -330.24741 -330.24741 0.37251296 0.45626121 0.84638733 -0.18510966 -330.24741 0 1435400 -330.24741 -330.24741 0.28493627 0.38631344 0.14015763 0.32833773 -330.24741 0 1435500 -330.24741 -330.24741 0.030534095 0.030706403 0.14132008 -0.080424199 -330.24741 0 1435600 -330.24741 -330.24741 0.0073991882 0.014265703 0.0036229938 0.0043088683 -330.24741 0 1435700 -330.24741 -330.24741 0.00051988808 -0.00030798566 0.00045669192 0.001410958 -330.24741 0 1435800 -330.24741 -330.24741 -9.3086727e-09 -3.3411692e-08 -7.5965516e-09 1.3082225e-08 -330.24741 0 1435865 -330.24741 -330.24741 -1.7997924e-08 -2.1368445e-08 -1.5077373e-08 -1.7547953e-08 -330.24741 0 Loop time of 1.36124 on 1 procs for 866 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23968846 -330.247407336 -330.247407336 Force two-norm initial, final = 1.22134 4.17828e-11 Force max component initial, final = 1.17346 2.64756e-11 Final line search alpha, max atom move = 1 2.64756e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 83.62 Neigh | 0.056633 | 0.056633 | 0.056633 | 0.0 | 4.16 Comm | 0.042018 | 0.042018 | 0.042018 | 0.0 | 3.09 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.07 Other | | 0.1231 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1435865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435865 -330.30864 -330.30864 -301.54486 -39.380432 -37.394333 -827.85982 -330.30864 0 1435900 -330.31486 -330.31486 -23.084754 -33.751849 -7.1071674 -28.395245 -330.31486 0 1436000 -330.31512 -330.31512 -0.64232969 -2.6146843 3.0154818 -2.3277865 -330.31512 0 1436100 -330.31513 -330.31513 2.2484057 0.50254441 4.5551225 1.6875501 -330.31513 0 1436200 -330.31513 -330.31513 0.88146218 0.021518976 0.65520659 1.967661 -330.31513 0 1436300 -330.31513 -330.31513 0.00059099566 -0.020382367 -0.035108119 0.057263473 -330.31513 0 1436400 -330.31513 -330.31513 2.9238374e-05 1.3220998e-05 3.0379702e-05 4.4114423e-05 -330.31513 0 1436410 -330.31513 -330.31513 -5.1238932e-05 -7.4991393e-05 -5.6947448e-05 -2.1777955e-05 -330.31513 0 Loop time of 0.937702 on 1 procs for 545 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308638587 -330.315132973 -330.315132973 Force two-norm initial, final = 1.07096 1.40142e-07 Force max component initial, final = 1.02598 9.2894e-08 Final line search alpha, max atom move = 1 9.2894e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72683 | 0.72683 | 0.72683 | 0.0 | 77.51 Neigh | 0.11946 | 0.11946 | 0.11946 | 0.0 | 12.74 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 1.69 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.07 Other | | 0.07483 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1436410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436410 -330.36051 -330.36051 -237.14895 -80.31983 -19.557972 -611.56905 -330.36051 0 1436500 -330.36452 -330.36452 7.4882228 21.449395 0.5289503 0.48632299 -330.36452 0 1436600 -330.36457 -330.36457 -0.85601057 -0.96911652 -0.52672671 -1.0721885 -330.36457 0 1436700 -330.36457 -330.36457 0.023780336 -0.075792949 0.15143567 -0.0043017162 -330.36457 0 1436800 -330.36457 -330.36457 -0.0036168448 -0.0039069534 -0.0036346736 -0.0033089075 -330.36457 0 1436900 -330.36457 -330.36457 -2.7671682e-09 -1.2422168e-06 8.8072042e-07 3.5319485e-07 -330.36457 0 1437000 -330.36457 -330.36457 -1.2353591e-08 -9.6465418e-09 -5.7463489e-09 -2.1667882e-08 -330.36457 0 1437001 -330.36457 -330.36457 1.3349155e-08 1.5249656e-08 1.6273926e-08 8.523884e-09 -330.36457 0 Loop time of 1.0687 on 1 procs for 591 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360509016 -330.364570984 -330.364570984 Force two-norm initial, final = 0.797698 3.88426e-11 Force max component initial, final = 0.757729 2.01579e-11 Final line search alpha, max atom move = 1 2.01579e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81364 | 0.81364 | 0.81364 | 0.0 | 76.13 Neigh | 0.066896 | 0.066896 | 0.066896 | 0.0 | 6.26 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 4.28 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.1417 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1437001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437001 -330.38875 -330.38875 -116.9297 -89.69549 16.730633 -277.82425 -330.38875 0 1437100 -330.38978 -330.38978 3.7103295 1.740466 2.3362204 7.054302 -330.38978 0 1437200 -330.3898 -330.3898 -3.3660839 -1.6605422 -3.2235557 -5.2141537 -330.3898 0 1437300 -330.3898 -330.3898 1.5687151 3.1374062 1.7473914 -0.17865245 -330.3898 0 1437400 -330.3898 -330.3898 -0.18096319 -0.19536878 -0.19161393 -0.15590685 -330.3898 0 1437500 -330.3898 -330.3898 0.069652305 -0.08801943 -0.093079869 0.39005621 -330.3898 0 1437600 -330.3898 -330.3898 -0.0442357 -0.054559793 -0.051043301 -0.027104006 -330.3898 0 1437700 -330.3898 -330.3898 -0.0056962839 -0.013605962 0.04042344 -0.04390633 -330.3898 0 1437800 -330.3898 -330.3898 0.00054301094 0.00072546519 0.00069969585 0.0002038718 -330.3898 0 1437900 -330.3898 -330.3898 -7.9483109e-06 -4.7230189e-06 -2.9477087e-06 -1.6174205e-05 -330.3898 0 1438000 -330.3898 -330.3898 -9.0693136e-06 -3.623336e-06 -1.6814971e-05 -6.7696339e-06 -330.3898 0 1438100 -330.3898 -330.3898 -5.1559243e-08 -3.9419704e-08 -1.3050124e-08 -1.022079e-07 -330.3898 0 1438189 -330.3898 -330.3898 1.8558185e-10 -2.897152e-09 -1.0722913e-09 4.5261889e-09 -330.3898 0 Loop time of 1.53361 on 1 procs for 1188 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388749562 -330.389802374 -330.389802374 Force two-norm initial, final = 0.379536 8.09561e-12 Force max component initial, final = 0.344144 5.60701e-12 Final line search alpha, max atom move = 1 5.60701e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 82.95 Neigh | 0.08065 | 0.08065 | 0.08065 | 0.0 | 5.26 Comm | 0.043791 | 0.043791 | 0.043791 | 0.0 | 2.86 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.08 Other | | 0.1357 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438189 -330.38906 -330.38906 66.239078 -66.349395 81.702368 183.36426 -330.38906 0 1438200 -330.38941 -330.38941 8.5899335 -4.6596183 -59.555148 89.984567 -330.38941 0 1438300 -330.38948 -330.38948 2.2316432 7.2640303 2.9378913 -3.506992 -330.38948 0 1438400 -330.38948 -330.38948 -0.088241548 -2.5566641 2.8114893 -0.51954982 -330.38948 0 1438500 -330.38948 -330.38948 0.35609418 0.83863143 -0.20985119 0.43950232 -330.38948 0 1438600 -330.38948 -330.38948 -0.347043 -0.13499086 -0.52984527 -0.37629287 -330.38948 0 1438700 -330.38948 -330.38948 -0.18237041 -0.14245934 -0.2435297 -0.1611222 -330.38948 0 1438800 -330.38948 -330.38948 -0.049518437 0.053404649 -0.098535112 -0.10342485 -330.38948 0 1438900 -330.38948 -330.38948 -0.40831574 -0.69617898 -0.18341431 -0.34535392 -330.38948 0 1439000 -330.38948 -330.38948 -0.00062265838 0.0097439461 -0.00010079776 -0.011511123 -330.38948 0 1439100 -330.38948 -330.38948 -3.4030768e-05 0.00010624259 -0.00010761854 -0.00010071635 -330.38948 0 1439154 -330.38948 -330.38948 -1.9977886e-06 1.1732248e-06 -8.5722131e-06 1.4056225e-06 -330.38948 0 Loop time of 1.22497 on 1 procs for 965 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389063236 -330.38948037 -330.38948037 Force two-norm initial, final = 0.273436 2.05077e-08 Force max component initial, final = 0.227108 1.06168e-08 Final line search alpha, max atom move = 1 1.06168e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 84.53 Neigh | 0.039079 | 0.039079 | 0.039079 | 0.0 | 3.19 Comm | 0.025049 | 0.025049 | 0.025049 | 0.0 | 2.04 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.013265 | 0.013265 | 0.013265 | 0.0 | 1.08 Other | | 0.1119 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1439154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439154 -330.36322 -330.36322 202.37454 -73.115346 137.89712 542.34184 -330.36322 0 1439200 -330.36549 -330.36549 1.5198951 0.90119472 8.380854 -4.7223634 -330.36549 0 1439300 -330.36556 -330.36556 -10.01275 -11.797875 -8.9741012 -9.2662737 -330.36556 0 1439400 -330.36556 -330.36556 -1.2541616 -1.007989 -2.0296128 -0.72488307 -330.36556 0 1439500 -330.36556 -330.36556 -0.1330548 -0.15913973 -0.067610744 -0.17241394 -330.36556 0 1439532 -330.36556 -330.36556 -0.019603583 -0.049908509 -0.010939593 0.0020373525 -330.36556 0 Loop time of 0.635011 on 1 procs for 378 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36322236 -330.365560943 -330.365560943 Force two-norm initial, final = 0.72631 6.80716e-05 Force max component initial, final = 0.671759 6.18418e-05 Final line search alpha, max atom move = 1 6.18418e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48564 | 0.48564 | 0.48564 | 0.0 | 76.48 Neigh | 0.048666 | 0.048666 | 0.048666 | 0.0 | 7.66 Comm | 0.01038 | 0.01038 | 0.01038 | 0.0 | 1.63 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.06 Other | | 0.08985 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1439532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439532 -330.32011 -330.32011 259.58775 -102.07129 162.44495 718.38959 -330.32011 0 1439600 -330.32391 -330.32391 3.3377964 2.2862231 6.5968963 1.1302697 -330.32391 0 1439700 -330.32396 -330.32396 -1.2886912 -2.6126024 -2.3574054 1.1039341 -330.32396 0 1439800 -330.32396 -330.32396 -0.51154546 -1.0307491 -1.1622382 0.65835085 -330.32396 0 1439900 -330.32396 -330.32396 -0.00085795557 0.00095842569 0.00178354 -0.0053158324 -330.32396 0 1440000 -330.32396 -330.32396 -0.0032110264 -0.0029038547 -0.0032816595 -0.0034475649 -330.32396 0 1440100 -330.32396 -330.32396 -8.0279375e-06 -1.0886969e-05 -1.4169746e-05 9.7290252e-07 -330.32396 0 1440189 -330.32396 -330.32396 7.6772388e-07 1.0258042e-08 1.5544678e-06 7.3844579e-07 -330.32396 0 Loop time of 0.689966 on 1 procs for 657 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.320106872 -330.323961064 -330.323961064 Force two-norm initial, final = 0.957327 3.54855e-09 Force max component initial, final = 0.889943 1.92581e-09 Final line search alpha, max atom move = 1 1.92581e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 78.24 Neigh | 0.036507 | 0.036507 | 0.036507 | 0.0 | 5.29 Comm | 0.042452 | 0.042452 | 0.042452 | 0.0 | 6.15 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.10 Other | | 0.07042 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1440189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440189 -330.26737 -330.26737 276.59869 -124.34544 166.7505 787.39101 -330.26737 0 1440200 -330.27132 -330.27132 -114.2215 -223.1898 -69.133631 -50.341066 -330.27132 0 1440300 -330.27182 -330.27182 -0.97927226 -2.4145032 0.8422006 -1.3655142 -330.27182 0 1440400 -330.27182 -330.27182 -0.037288007 -0.0062295554 -0.0071961578 -0.098438307 -330.27182 0 1440500 -330.27182 -330.27182 -0.088400466 -0.10835936 -0.061787955 -0.095054085 -330.27182 0 1440600 -330.27182 -330.27182 -5.4789357e-05 0.0017330954 -0.0013884409 -0.0005090226 -330.27182 0 1440700 -330.27182 -330.27182 -1.2288818e-07 -5.2731332e-06 1.0885546e-05 -5.9810774e-06 -330.27182 0 1440800 -330.27182 -330.27182 7.9168332e-09 -1.1910073e-09 4.8420271e-09 2.009948e-08 -330.27182 0 1440820 -330.27182 -330.27182 -5.7992041e-10 -2.0207005e-09 1.3154679e-09 -1.0345286e-09 -330.27182 0 Loop time of 0.863423 on 1 procs for 631 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.267367346 -330.271822686 -330.271822686 Force two-norm initial, final = 1.04838 1.10878e-11 Force max component initial, final = 0.975593 2.79047e-12 Final line search alpha, max atom move = 1 2.79047e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73108 | 0.73108 | 0.73108 | 0.0 | 84.67 Neigh | 0.036702 | 0.036702 | 0.036702 | 0.0 | 4.25 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.00 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.07759 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440820 -330.31751 -330.31751 -197.55782 -40.166822 1.0365779 -553.54323 -330.31751 0 1440900 -330.32004 -330.32004 1.5030821 0.20341062 1.0223628 3.2834728 -330.32004 0 1441000 -330.32006 -330.32006 -0.41489238 -0.028056478 -0.88118155 -0.3354391 -330.32006 0 1441100 -330.32006 -330.32006 0.14726098 0.10460029 0.0096951223 0.32748752 -330.32006 0 1441200 -330.32006 -330.32006 0.18282799 0.073418437 0.019816853 0.45524869 -330.32006 0 1441289 -330.32006 -330.32006 -9.0653347e-05 -0.00085372361 0.00047328175 0.00010848182 -330.32006 0 Loop time of 0.644781 on 1 procs for 469 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317513714 -330.320055233 -330.320055233 Force two-norm initial, final = 0.716431 2.31461e-06 Force max component initial, final = 0.685978 1.05779e-06 Final line search alpha, max atom move = 1 1.05779e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54727 | 0.54727 | 0.54727 | 0.0 | 84.88 Neigh | 0.049903 | 0.049903 | 0.049903 | 0.0 | 7.74 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 1.89 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.08 Other | | 0.03486 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441289 -330.26358 -330.26358 256.90032 -143.31405 181.08701 732.928 -330.26358 0 1441300 -330.26701 -330.26701 -116.97883 -240.13402 -59.071973 -51.730503 -330.26701 0 1441400 -330.26744 -330.26744 -1.4296274 -2.3561116 -1.6285391 -0.30423144 -330.26744 0 1441500 -330.26744 -330.26744 0.27974963 1.8242598 0.45625412 -1.441265 -330.26744 0 1441600 -330.26745 -330.26745 0.69707808 0.49010795 0.053323074 1.5478032 -330.26745 0 1441700 -330.26745 -330.26745 -0.0020800337 -0.0081521884 0.0015211724 0.00039091491 -330.26745 0 1441800 -330.26745 -330.26745 -0.00050281894 -0.0030286256 -0.00314501 0.0046651788 -330.26745 0 1441900 -330.26745 -330.26745 -5.9274288e-05 -4.1654529e-05 -7.5318804e-05 -6.0849532e-05 -330.26745 0 1442000 -330.26745 -330.26745 -2.2239195e-05 -1.0549766e-05 -3.3818945e-05 -2.2348875e-05 -330.26745 0 1442100 -330.26745 -330.26745 6.8381883e-09 7.8894172e-10 1.8136404e-08 1.5892189e-09 -330.26745 0 1442135 -330.26745 -330.26745 -9.0098446e-09 -1.7414647e-08 -1.0805955e-09 -8.5342916e-09 -330.26745 0 Loop time of 0.922863 on 1 procs for 846 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263575803 -330.267445264 -330.267445264 Force two-norm initial, final = 0.988404 2.64493e-11 Force max component initial, final = 0.908145 2.15875e-11 Final line search alpha, max atom move = 1 2.15875e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72476 | 0.72476 | 0.72476 | 0.0 | 78.53 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.88 Comm | 0.051089 | 0.051089 | 0.051089 | 0.0 | 5.54 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.10 Other | | 0.1194 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1442135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442135 -330.21098 -330.21098 242.69566 -129.67835 163.03427 694.73106 -330.21098 0 1442200 -330.21434 -330.21434 2.0816625 6.7497237 -0.45376494 -0.050971088 -330.21434 0 1442300 -330.21438 -330.21438 0.28426711 0.40743525 0.42332772 0.022038377 -330.21438 0 1442400 -330.21438 -330.21438 0.1066021 0.098720679 -0.088147739 0.30923337 -330.21438 0 1442500 -330.21438 -330.21438 -0.042934616 -0.048176462 -0.041462087 -0.039165298 -330.21438 0 1442600 -330.21438 -330.21438 -0.0092056089 -0.010386127 -0.02280027 0.0055695697 -330.21438 0 1442700 -330.21438 -330.21438 -0.00013792242 0.00027736559 -0.00073577316 4.4640324e-05 -330.21438 0 1442800 -330.21438 -330.21438 2.7718851e-07 -2.2073759e-06 6.871325e-08 2.9702281e-06 -330.21438 0 1442900 -330.21438 -330.21438 3.637387e-08 3.7640054e-07 6.8388046e-07 -9.511594e-07 -330.21438 0 1442954 -330.21438 -330.21438 -1.3437382e-09 -3.657708e-09 -2.896141e-09 2.5226344e-09 -330.21438 0 Loop time of 0.706567 on 1 procs for 819 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 = -330.210983761 -330.214376169 -330.214376169 Force two-norm initial, final = 0.932745 8.04978e-12 Force max component initial, final = 0.860965 4.53469e-12 Final line search alpha, max atom move = 1 4.53469e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58232 | 0.58232 | 0.58232 | 0.0 | 82.42 Neigh | 0.030882 | 0.030882 | 0.030882 | 0.0 | 4.37 Comm | 0.020628 | 0.020628 | 0.020628 | 0.0 | 2.92 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.07173 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1442954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442954 -330.16265 -330.16265 220.68658 -96.45262 140.71349 617.79887 -330.16265 0 1443000 -330.16523 -330.16523 13.330108 9.3387297 23.419422 7.2321738 -330.16523 0 1443100 -330.16529 -330.16529 -2.1569835 -0.68720201 -3.7133211 -2.0704275 -330.16529 0 1443200 -330.16529 -330.16529 -0.83911178 -0.10059634 -0.93081304 -1.485926 -330.16529 0 1443300 -330.16529 -330.16529 -0.18154264 -0.16411804 -0.31051103 -0.069998837 -330.16529 0 1443400 -330.16529 -330.16529 -0.00053965657 0.0051616371 0.0046636531 -0.01144426 -330.16529 0 1443500 -330.16529 -330.16529 -0.0004932005 -0.00052096052 -0.00056209791 -0.00039654308 -330.16529 0 1443600 -330.16529 -330.16529 -4.3424252e-06 -8.5128716e-06 -8.1671845e-06 3.6527807e-06 -330.16529 0 1443700 -330.16529 -330.16529 5.8126667e-08 -1.2718974e-07 -3.9277433e-08 3.4084717e-07 -330.16529 0 1443782 -330.16529 -330.16529 8.199959e-09 1.8765153e-08 3.2389227e-09 2.5958015e-09 -330.16529 0 Loop time of 0.847032 on 1 procs for 828 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 = -330.162652461 -330.165292393 -330.165292393 Force two-norm initial, final = 0.824283 2.63699e-11 Force max component initial, final = 0.765753 2.32666e-11 Final line search alpha, max atom move = 1 2.32666e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71341 | 0.71341 | 0.71341 | 0.0 | 84.22 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 2.84 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 2.62 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.10 Other | | 0.08635 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 1443782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443782 -330.12169 -330.12169 190.19789 -56.130983 114.29409 512.43056 -330.12169 0 1443800 -330.12337 -330.12337 40.997261 58.363763 26.404935 38.223084 -330.12337 0 1443900 -330.12349 -330.12349 1.4746046 3.6819614 0.67956495 0.06228746 -330.12349 0 1444000 -330.12349 -330.12349 0.68408222 0.30592097 0.92963233 0.81669337 -330.12349 0 1444100 -330.12349 -330.12349 1.3839321 0.66964301 1.3310198 2.1511335 -330.12349 0 1444200 -330.12349 -330.12349 0.13622547 0.038583722 0.43277998 -0.062687282 -330.12349 0 1444300 -330.12349 -330.12349 0.079653015 -0.3641748 0.34285317 0.26028068 -330.12349 0 1444400 -330.12349 -330.12349 0.11028943 0.26564019 0.0040798523 0.061148257 -330.12349 0 1444500 -330.12349 -330.12349 0.23484819 0.090979175 0.35151542 0.26204996 -330.12349 0 1444600 -330.12349 -330.12349 0.00062211753 0.00067232299 0.00027075165 0.00092327794 -330.12349 0 1444639 -330.12349 -330.12349 -0.00089283024 -0.0010662007 -0.00065731723 -0.00095497279 -330.12349 0 Loop time of 0.9619 on 1 procs for 857 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121690495 -330.123492358 -330.123492358 Force two-norm initial, final = 0.679186 2.0109e-06 Force max component initial, final = 0.635252 1.32207e-06 Final line search alpha, max atom move = 1 1.32207e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77923 | 0.77923 | 0.77923 | 0.0 | 81.01 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 1.55 Comm | 0.050007 | 0.050007 | 0.050007 | 0.0 | 5.20 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.09 Other | | 0.1167 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1444639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444639 -330.09008 -330.09008 149.57117 -21.654763 83.541509 386.82675 -330.09008 0 1444700 -330.09109 -330.09109 13.602333 7.1046678 17.652053 16.050276 -330.09109 0 1444800 -330.09111 -330.09111 0.081829919 0.069784099 0.1984989 -0.022793242 -330.09111 0 1444900 -330.09111 -330.09111 -0.068040894 -0.14463989 -0.14815645 0.088673661 -330.09111 0 1445000 -330.09111 -330.09111 0.026883258 0.068507574 -0.038192297 0.050334497 -330.09111 0 1445100 -330.09111 -330.09111 0.004819912 0.0082315455 0.0049697038 0.0012584867 -330.09111 0 1445200 -330.09111 -330.09111 0.00055924651 0.00036324512 0.00077532644 0.00053916798 -330.09111 0 1445300 -330.09111 -330.09111 2.0703263e-06 -2.1178367e-06 1.0570426e-07 8.2231113e-06 -330.09111 0 1445400 -330.09111 -330.09111 -1.0000349e-06 -7.2855157e-07 -1.3052309e-06 -9.6632229e-07 -330.09111 0 1445500 -330.09111 -330.09111 -3.060275e-08 -3.6923903e-08 -3.0863678e-08 -2.4020669e-08 -330.09111 0 1445561 -330.09111 -330.09111 -6.4994602e-10 -4.6201135e-10 -1.297968e-09 -1.8985871e-10 -330.09111 0 Loop time of 1.20021 on 1 procs for 922 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090079379 -330.091105636 -330.091105636 Force two-norm initial, final = 0.509865 2.87749e-12 Force max component initial, final = 0.479612 1.60948e-12 Final line search alpha, max atom move = 1 1.60948e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99552 | 0.99552 | 0.99552 | 0.0 | 82.95 Neigh | 0.071284 | 0.071284 | 0.071284 | 0.0 | 5.94 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 3.12 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.07 Other | | 0.09485 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 59 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 : 1445561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445561 -330.06902 -330.06902 100.62697 2.0521807 50.925878 248.90286 -330.06902 0 1445600 -330.06943 -330.06943 0.69027137 1.5521546 -1.0071022 1.5257618 -330.06943 0 1445700 -330.06945 -330.06945 -0.90596314 -1.1004655 -2.1483568 0.53093292 -330.06945 0 1445800 -330.06945 -330.06945 0.86843334 1.3954139 0.049582751 1.1603034 -330.06945 0 1445900 -330.06945 -330.06945 0.23164905 0.37593437 0.25869453 0.060318239 -330.06945 0 1446000 -330.06945 -330.06945 0.0043526409 0.0048835818 0.0049964183 0.0031779224 -330.06945 0 1446100 -330.06945 -330.06945 -5.8105505e-05 -0.00024070594 -3.3219907e-05 9.9609327e-05 -330.06945 0 1446136 -330.06945 -330.06945 8.4582091e-05 7.6453812e-05 3.2046639e-05 0.00014524582 -330.06945 0 Loop time of 0.47337 on 1 procs for 575 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 = -330.069018891 -330.069447205 -330.069447205 Force two-norm initial, final = 0.326833 2.07775e-07 Force max component initial, final = 0.308641 1.80103e-07 Final line search alpha, max atom move = 1 1.80103e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38975 | 0.38975 | 0.38975 | 0.0 | 82.33 Neigh | 0.01605 | 0.01605 | 0.01605 | 0.0 | 3.39 Comm | 0.013148 | 0.013148 | 0.013148 | 0.0 | 2.78 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.05376 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 48 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 : 1446136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446136 -330.05928 -330.05928 42.235669 5.5969064 18.654715 102.45539 -330.05928 0 1446200 -330.05936 -330.05936 -0.44881797 -1.6374739 -1.6135039 1.9045239 -330.05936 0 1446300 -330.05936 -330.05936 -0.1489331 -0.0024698811 -0.2832657 -0.16106372 -330.05936 0 1446400 -330.05936 -330.05936 -0.25165716 -0.0034361051 -0.38653682 -0.36499855 -330.05936 0 1446500 -330.05936 -330.05936 0.12023748 -0.038470589 -0.87799822 1.2771813 -330.05936 0 1446600 -330.05936 -330.05936 -0.042334039 -0.074389177 -0.031133715 -0.021479226 -330.05936 0 1446663 -330.05936 -330.05936 5.6256931e-05 -0.00050273366 0.00019016031 0.00048134414 -330.05936 0 Loop time of 0.602891 on 1 procs for 527 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059277914 -330.059356874 -330.059356874 Force two-norm initial, final = 0.13443 1.37036e-06 Force max component initial, final = 0.127056 6.23466e-07 Final line search alpha, max atom move = 1 6.23466e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4922 | 0.4922 | 0.4922 | 0.0 | 81.64 Neigh | 0.0077803 | 0.0077803 | 0.0077803 | 0.0 | 1.29 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 4.20 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.08 Other | | 0.07698 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 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 : 1446663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446663 -330.06114 -330.06114 -22.816058 -7.973286 -12.940417 -47.534471 -330.06114 0 1446700 -330.06117 -330.06117 -1.546031 3.8907397 -2.2961655 -6.2326673 -330.06117 0 1446800 -330.06117 -330.06117 -0.069036112 0.27623779 -0.17795117 -0.30539496 -330.06117 0 1446900 -330.06117 -330.06117 0.00010995689 0.0041434444 0.00095570072 -0.0047692745 -330.06117 0 1447000 -330.06117 -330.06117 9.5010164e-06 4.4520296e-05 -1.0185767e-05 -5.83148e-06 -330.06117 0 1447100 -330.06117 -330.06117 -6.9520661e-08 -5.6120756e-07 2.2415387e-06 -1.8888931e-06 -330.06117 0 1447140 -330.06117 -330.06117 1.956022e-09 -1.4738513e-08 2.5897846e-08 -5.2912673e-09 -330.06117 0 Loop time of 0.324985 on 1 procs for 477 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 = -330.061137825 -330.06117028 -330.06117028 Force two-norm initial, final = 0.0665814 4.76641e-11 Force max component initial, final = 0.05895 3.21166e-11 Final line search alpha, max atom move = 1 3.21166e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28139 | 0.28139 | 0.28139 | 0.0 | 86.58 Neigh | 0.0029404 | 0.0029404 | 0.0029404 | 0.0 | 0.90 Comm | 0.0096188 | 0.0096188 | 0.0096188 | 0.0 | 2.96 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.13 Other | | 0.03053 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1447140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447140 -330.07443 -330.07443 -82.365948 -11.474213 -43.930153 -191.69348 -330.07443 0 1447200 -330.07472 -330.07472 -2.0490273 -10.476652 1.6532607 2.6763096 -330.07472 0 1447300 -330.07472 -330.07472 0.39789804 0.37034455 0.7559173 0.067432281 -330.07472 0 1447400 -330.07472 -330.07472 0.23294274 0.29003157 0.20739258 0.20140407 -330.07472 0 1447500 -330.07472 -330.07472 -0.18508979 -0.1872863 -0.17284929 -0.19513379 -330.07472 0 1447600 -330.07472 -330.07472 -0.010464977 -0.085982834 0.054180625 0.00040727702 -330.07472 0 1447700 -330.07472 -330.07472 -5.9528585e-05 -6.832552e-05 -8.1818774e-05 -2.8441462e-05 -330.07472 0 1447800 -330.07472 -330.07472 4.3024265e-08 9.8557067e-08 -2.87611e-08 5.9276828e-08 -330.07472 0 1447857 -330.07472 -330.07472 -7.8778785e-09 -4.698348e-09 -1.4228107e-08 -4.7071808e-09 -330.07472 0 Loop time of 0.498234 on 1 procs for 717 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 = -330.07442758 -330.074722752 -330.074722752 Force two-norm initial, final = 0.254643 4.39641e-11 Force max component initial, final = 0.237725 1.76434e-11 Final line search alpha, max atom move = 1 1.76434e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42759 | 0.42759 | 0.42759 | 0.0 | 85.82 Neigh | 0.0084679 | 0.0084679 | 0.0084679 | 0.0 | 1.70 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 3.00 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.13 Other | | 0.04643 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1447857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447857 -330.09858 -330.09858 -131.82195 4.946297 -74.383652 -326.02851 -330.09858 0 1447900 -330.09938 -330.09938 5.512405 11.191645 -0.36488521 5.7104557 -330.09938 0 1448000 -330.0994 -330.0994 0.063784696 -0.13394399 -0.2301667 0.55546478 -330.0994 0 1448100 -330.0994 -330.0994 -0.14919876 0.091833299 -0.30211165 -0.23731791 -330.0994 0 1448200 -330.0994 -330.0994 -0.069308553 0.08059403 -0.2341014 -0.054418286 -330.0994 0 1448300 -330.0994 -330.0994 -0.13479213 -0.29439337 0.16893141 -0.27891444 -330.0994 0 1448400 -330.0994 -330.0994 -0.00035350558 0.0019013402 -0.0016826517 -0.0012792052 -330.0994 0 1448500 -330.0994 -330.0994 -6.2985113e-07 8.2221427e-06 -3.1856932e-05 2.1745236e-05 -330.0994 0 1448596 -330.0994 -330.0994 -1.9221338e-07 7.1698281e-07 -6.1565884e-07 -6.7796412e-07 -330.0994 0 Loop time of 0.805912 on 1 procs for 739 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 = -330.098583944 -330.099403327 -330.099403327 Force two-norm initial, final = 0.431096 1.64075e-09 Force max component initial, final = 0.404289 8.88963e-10 Final line search alpha, max atom move = 1 8.88963e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67597 | 0.67597 | 0.67597 | 0.0 | 83.88 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.61 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.08241 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1448596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448596 -330.13272 -330.13272 -173.8445 31.637756 -102.9334 -450.23787 -330.13272 0 1448600 -330.13319 -330.13319 -348.04691 -708.50292 -236.13552 -99.502296 -330.13319 0 1448700 -330.13426 -330.13426 0.24079413 -6.4066786 -10.553677 17.682738 -330.13426 0 1448800 -330.13427 -330.13427 2.0926604 1.1505401 2.846152 2.2812891 -330.13427 0 1448900 -330.13427 -330.13427 -0.0019846217 0.01632285 -0.0065036221 -0.015773093 -330.13427 0 1449000 -330.13427 -330.13427 0.0061941784 0.0067109084 0.010139199 0.0017324277 -330.13427 0 1449100 -330.13427 -330.13427 2.0501531e-06 -2.8632581e-06 2.3179539e-05 -1.4165822e-05 -330.13427 0 1449182 -330.13427 -330.13427 -1.4089357e-07 -1.2481282e-07 -9.5258467e-08 -2.0260943e-07 -330.13427 0 Loop time of 0.515133 on 1 procs for 586 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 = -330.132717757 -330.13426787 -330.13426787 Force two-norm initial, final = 0.595675 3.19787e-10 Force max component initial, final = 0.558251 2.51231e-10 Final line search alpha, max atom move = 1 2.51231e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42542 | 0.42542 | 0.42542 | 0.0 | 82.58 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 5.20 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.02 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.12 Other | | 0.04664 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1449182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449182 -330.17542 -330.17542 -207.27808 64.41299 -127.19442 -559.05282 -330.17542 0 1449200 -330.1776 -330.1776 -16.251813 -32.359557 -33.08384 16.687959 -330.1776 0 1449300 -330.1778 -330.1778 -12.718056 -8.0826804 2.3957311 -32.46722 -330.1778 0 1449400 -330.17782 -330.17782 -0.074264102 -0.4472511 -0.086012092 0.31047088 -330.17782 0 1449500 -330.17782 -330.17782 0.10219474 -0.41886901 0.42566508 0.29978815 -330.17782 0 1449600 -330.17782 -330.17782 -0.079010329 -0.063651136 -0.091911519 -0.081468334 -330.17782 0 1449700 -330.17782 -330.17782 -9.4883287e-05 -7.1997019e-05 -0.0001099092 -0.00010274364 -330.17782 0 1449774 -330.17782 -330.17782 4.2046669e-06 -5.9098816e-08 1.5474666e-06 1.1125633e-05 -330.17782 0 Loop time of 0.521966 on 1 procs for 592 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 = -330.175423801 -330.177820395 -330.177820395 Force two-norm initial, final = 0.741269 1.57524e-08 Force max component initial, final = 0.69307 1.37941e-08 Final line search alpha, max atom move = 1 1.37941e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41091 | 0.41091 | 0.41091 | 0.0 | 78.72 Neigh | 0.045332 | 0.045332 | 0.045332 | 0.0 | 8.68 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 3.29 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04783 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449774 -330.22434 -330.22434 -231.32805 96.111951 -147.15654 -642.93955 -330.22434 0 1449800 -330.22732 -330.22732 4.4752487 8.4232551 0.62328677 4.3792041 -330.22732 0 1449900 -330.22754 -330.22754 -6.0535697 -4.1308302 -3.7389017 -10.290977 -330.22754 0 1450000 -330.22755 -330.22755 0.83103663 1.1017895 1.5664869 -0.1751665 -330.22755 0 1450100 -330.22755 -330.22755 0.42716718 0.46492006 1.2544329 -0.4378514 -330.22755 0 1450200 -330.22755 -330.22755 0.0059891763 0.022642534 0.00080764566 -0.0054826511 -330.22755 0 1450275 -330.22755 -330.22755 -0.00078716365 0.00084738633 0.0084492162 -0.011658094 -330.22755 0 Loop time of 0.599904 on 1 procs for 501 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.224335263 -330.227548459 -330.227548459 Force two-norm initial, final = 0.855375 1.8064e-05 Force max component initial, final = 0.796928 1.44524e-05 Final line search alpha, max atom move = 1 1.44524e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47034 | 0.47034 | 0.47034 | 0.0 | 78.40 Neigh | 0.063503 | 0.063503 | 0.063503 | 0.0 | 10.59 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.28 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.0517 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1450275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450275 -330.27592 -330.27592 -245.29221 115.87595 -163.7973 -687.95527 -330.27592 0 1450300 -330.27947 -330.27947 22.101148 11.27358 22.988023 32.041842 -330.27947 0 1450400 -330.2797 -330.2797 0.19244633 13.155769 -9.0558213 -3.5226085 -330.2797 0 1450500 -330.27971 -330.27971 0.13632187 -0.57412508 0.74274118 0.24034949 -330.27971 0 1450600 -330.27971 -330.27971 0.0041931216 -0.094893566 0.06908086 0.038392071 -330.27971 0 1450700 -330.27971 -330.27971 0.017609177 0.087781503 -0.013282575 -0.021671398 -330.27971 0 1450800 -330.27971 -330.27971 0.0070716659 0.010534554 -0.0087164204 0.019396864 -330.27971 0 1450900 -330.27971 -330.27971 0.031897039 0.05280412 0.025364776 0.017522221 -330.27971 0 1451000 -330.27971 -330.27971 -0.01384738 -0.012601545 -0.0077525781 -0.021188017 -330.27971 0 1451100 -330.27971 -330.27971 -6.0306607e-07 -6.2308624e-06 -4.7165455e-06 9.1382097e-06 -330.27971 0 1451194 -330.27971 -330.27971 -3.1485326e-09 9.3522996e-09 4.9862929e-09 -2.378419e-08 -330.27971 0 Loop time of 0.774163 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275922705 -330.279710258 -330.279710258 Force two-norm initial, final = 0.919145 4.21043e-11 Force max component initial, final = 0.852562 2.94803e-11 Final line search alpha, max atom move = 1 2.94803e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64376 | 0.64376 | 0.64376 | 0.0 | 83.16 Neigh | 0.029855 | 0.029855 | 0.029855 | 0.0 | 3.86 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 3.11 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.12 Other | | 0.07534 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1451194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451194 -330.32525 -330.32525 -242.93639 121.88842 -175.13054 -675.56705 -330.32525 0 1451200 -330.32809 -330.32809 312.72594 286.37455 343.15366 308.64961 -330.32809 0 1451300 -330.32907 -330.32907 2.770028 2.8627467 1.482057 3.9652805 -330.32907 0 1451400 -330.32908 -330.32908 -2.3375875 -4.0135644 -1.4013424 -1.5978557 -330.32908 0 1451500 -330.32908 -330.32908 -2.1688922 -3.9857595 -3.164837 0.64391987 -330.32908 0 1451600 -330.32909 -330.32909 0.90315727 1.004754 1.5190144 0.18570348 -330.32909 0 1451700 -330.32909 -330.32909 0.26479476 0.40670374 0.48546438 -0.097783845 -330.32909 0 1451800 -330.32909 -330.32909 0.11309299 0.25318812 0.15199015 -0.065899293 -330.32909 0 1451900 -330.32909 -330.32909 0.029895927 0.036799317 0.021692721 0.031195741 -330.32909 0 1452000 -330.32909 -330.32909 0.012501141 0.0060040356 0.016810914 0.014688474 -330.32909 0 1452100 -330.32909 -330.32909 1.0818494e-05 4.1254723e-06 1.0159185e-06 2.7314091e-05 -330.32909 0 1452200 -330.32909 -330.32909 9.4450199e-07 8.6331179e-06 -6.0884937e-06 2.8888175e-07 -330.32909 0 1452211 -330.32909 -330.32909 -1.7928128e-07 -6.5754877e-08 5.4743114e-08 -5.2683207e-07 -330.32909 0 Loop time of 1.0242 on 1 procs for 1017 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 = -330.325245221 -330.329086535 -330.329086535 Force two-norm initial, final = 0.908737 1.11482e-09 Force max component initial, final = 0.837041 6.52881e-10 Final line search alpha, max atom move = 1 6.52881e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88149 | 0.88149 | 0.88149 | 0.0 | 86.07 Neigh | 0.03671 | 0.03671 | 0.03671 | 0.0 | 3.58 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 2.52 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.10 Other | | 0.07899 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452211 -330.36566 -330.36566 -214.74753 118.16043 -175.95185 -586.45116 -330.36566 0 1452300 -330.36873 -330.36873 -10.184393 -33.676626 -3.1122061 6.2356533 -330.36873 0 1452400 -330.36879 -330.36879 1.4620282 0.4309128 2.6149859 1.3401859 -330.36879 0 1452500 -330.36879 -330.36879 -0.33297204 -0.27701037 -0.34700674 -0.37489902 -330.36879 0 1452600 -330.36879 -330.36879 -0.87637977 -0.20547204 -0.75649985 -1.6671674 -330.36879 0 1452665 -330.36879 -330.36879 0.053333115 0.060130707 0.048146407 0.051722232 -330.36879 0 Loop time of 0.412954 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365658334 -330.368793887 -330.368793887 Force two-norm initial, final = 0.800028 0.000115256 Force max component initial, final = 0.72648 7.44517e-05 Final line search alpha, max atom move = 1 7.44517e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32969 | 0.32969 | 0.32969 | 0.0 | 79.84 Neigh | 0.030199 | 0.030199 | 0.030199 | 0.0 | 7.31 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 3.24 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.12 Other | | 0.03909 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1452665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452665 -330.38923 -330.38923 -147.39576 111.35891 -158.53752 -395.00868 -330.38923 0 1452700 -330.39077 -330.39077 -99.943696 -140.17251 -62.252695 -97.40588 -330.39077 0 1452800 -330.39088 -330.39088 -3.1348155 1.0048795 -3.9811314 -6.4281947 -330.39088 0 1452900 -330.39088 -330.39088 -0.77861395 -0.012058175 0.10859601 -2.4323797 -330.39088 0 1453000 -330.39088 -330.39088 -0.58882083 0.098265334 -0.8411617 -1.0235661 -330.39088 0 1453100 -330.39088 -330.39088 0.078893901 -0.0015920046 0.14174341 0.096530296 -330.39088 0 1453200 -330.39088 -330.39088 0.0036992223 -0.026832423 0.017550407 0.020379684 -330.39088 0 1453300 -330.39088 -330.39088 0.0068045246 0.0055639116 -0.0070311167 0.021880779 -330.39088 0 1453400 -330.39088 -330.39088 0.00021071569 -0.0012247237 -0.00046008942 0.0023169602 -330.39088 0 1453463 -330.39088 -330.39088 -1.3250284e-08 -2.7095235e-07 -2.68704e-07 4.999055e-07 -330.39088 0 Loop time of 0.8697 on 1 procs for 798 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 = -330.389226569 -330.390884078 -330.390884078 Force two-norm initial, final = 0.564157 2.17279e-09 Force max component initial, final = 0.489238 6.19238e-10 Final line search alpha, max atom move = 1 6.19238e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72348 | 0.72348 | 0.72348 | 0.0 | 83.19 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 3.32 Comm | 0.020756 | 0.020756 | 0.020756 | 0.0 | 2.39 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.09559 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1453463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453463 -330.38856 -330.38856 -15.953002 120.46938 -114.77104 -53.557339 -330.38856 0 1453500 -330.38879 -330.38879 4.5160907 2.8143764 11.098547 -0.36465093 -330.38879 0 1453600 -330.38881 -330.38881 3.6263517 0.34991679 2.0254469 8.5036913 -330.38881 0 1453700 -330.38881 -330.38881 -1.4702627 -2.9338697 -1.6182881 0.14136972 -330.38881 0 1453800 -330.38881 -330.38881 0.64279074 0.66007702 0.25641776 1.0118774 -330.38881 0 1453900 -330.38881 -330.38881 0.026557662 0.092696511 -0.24194907 0.22892554 -330.38881 0 1454000 -330.38881 -330.38881 0.041940277 0.047802647 0.034020118 0.043998066 -330.38881 0 1454100 -330.38881 -330.38881 0.11479021 0.12254739 0.1140575 0.10776574 -330.38881 0 1454144 -330.38881 -330.38881 0.0058856198 0.036746387 -0.030012895 0.010923367 -330.38881 0 Loop time of 0.966237 on 1 procs for 681 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.388560746 -330.388811128 -330.388811128 Force two-norm initial, final = 0.222615 6.9038e-05 Force max component initial, final = 0.149188 4.54972e-05 Final line search alpha, max atom move = 1 4.54972e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8324 | 0.8324 | 0.8324 | 0.0 | 86.15 Neigh | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.18 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 1.98 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.08306 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1454144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454144 -330.35816 -330.35816 218.01336 184.66293 -52.539798 521.91695 -330.35816 0 1454200 -330.3604 -330.3604 10.675139 44.063292 4.1576655 -16.195541 -330.3604 0 1454300 -330.36046 -330.36046 -0.41551112 -0.09743375 -0.27534685 -0.87375277 -330.36046 0 1454400 -330.36047 -330.36047 0.12611953 0.2601016 0.15752032 -0.039263333 -330.36047 0 1454500 -330.36047 -330.36047 0.0025931518 -0.097067783 -0.068533252 0.17338049 -330.36047 0 1454600 -330.36047 -330.36047 -8.4582057e-06 -3.0007215e-05 0.00011577128 -0.00011113868 -330.36047 0 1454698 -330.36047 -330.36047 0.00012749395 0.00015598207 0.0001427702 8.3729584e-05 -330.36047 0 Loop time of 0.616473 on 1 procs for 554 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358159674 -330.360466318 -330.360466318 Force two-norm initial, final = 0.714429 2.91727e-07 Force max component initial, final = 0.646324 1.93189e-07 Final line search alpha, max atom move = 1 1.93189e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49351 | 0.49351 | 0.49351 | 0.0 | 80.05 Neigh | 0.04096 | 0.04096 | 0.04096 | 0.0 | 6.64 Comm | 0.028743 | 0.028743 | 0.028743 | 0.0 | 4.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.11 Other | | 0.05248 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1454698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454698 -330.3017 -330.3017 376.32795 184.22013 -3.1804554 947.94419 -330.3017 0 1454700 -330.30225 -330.30225 -23.067822 29.372013 38.014194 -136.58967 -330.30225 0 1454800 -330.30815 -330.30815 2.4605643 1.986779 4.1524727 1.2424413 -330.30815 0 1454900 -330.30816 -330.30816 -2.2319605 -1.863555 -1.1175455 -3.7147809 -330.30816 0 1455000 -330.30817 -330.30817 -0.77600372 -0.63486155 -0.45773589 -1.2354137 -330.30817 0 1455100 -330.30817 -330.30817 0.24392666 0.43930502 0.2002708 0.092204152 -330.30817 0 1455200 -330.30817 -330.30817 0.15036648 0.21956828 0.44622022 -0.21468905 -330.30817 0 1455300 -330.30817 -330.30817 0.020385475 -0.067163377 0.050598644 0.077721158 -330.30817 0 1455400 -330.30817 -330.30817 0.030999903 0.023634865 0.029593753 0.03977109 -330.30817 0 1455500 -330.30817 -330.30817 2.853029e-06 -8.7027285e-05 7.5436484e-05 2.0149889e-05 -330.30817 0 1455543 -330.30817 -330.30817 -9.0457572e-05 -7.7065807e-05 -7.9960963e-05 -0.00011434595 -330.30817 0 Loop time of 1.40844 on 1 procs for 845 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301704286 -330.308171446 -330.308171446 Force two-norm initial, final = 1.2421 1.97676e-07 Force max component initial, final = 1.1741 1.41599e-07 Final line search alpha, max atom move = 1 1.41599e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 82.16 Neigh | 0.072487 | 0.072487 | 0.072487 | 0.0 | 5.15 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 2.07 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.1484 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1455543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455543 -330.22959 -330.22959 433.70979 120.38916 27.476863 1153.2634 -330.22959 0 1455600 -330.23847 -330.23847 19.26469 -7.6902855 46.104135 19.380222 -330.23847 0 1455700 -330.23864 -330.23864 1.528375 2.6603753 2.1176111 -0.19286146 -330.23864 0 1455800 -330.23865 -330.23865 0.59563308 0.71639725 1.0888812 -0.018379231 -330.23865 0 1455900 -330.23865 -330.23865 -0.81748035 -0.81936889 -0.93093291 -0.70213926 -330.23865 0 1456000 -330.23865 -330.23865 -0.0085590312 -0.011871423 -0.0095642519 -0.0042414186 -330.23865 0 1456100 -330.23865 -330.23865 6.1691517e-05 7.0873551e-05 -0.00011955452 0.00023375552 -330.23865 0 1456108 -330.23865 -330.23865 -2.5302773e-07 3.3966886e-06 -5.1758316e-06 1.0200599e-06 -330.23865 0 Loop time of 0.561124 on 1 procs for 565 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229589052 -330.238646093 -330.238646093 Force two-norm initial, final = 1.49328 4.21915e-08 Force max component initial, final = 1.42879 9.31703e-09 Final line search alpha, max atom move = 1 9.31703e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44505 | 0.44505 | 0.44505 | 0.0 | 79.31 Neigh | 0.048059 | 0.048059 | 0.048059 | 0.0 | 8.56 Comm | 0.017824 | 0.017824 | 0.017824 | 0.0 | 3.18 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.11 Other | | 0.04945 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456108 -330.14934 -330.14934 441.20018 45.145207 42.316308 1236.139 -330.14934 0 1456200 -330.15935 -330.15935 -7.0793445 -24.315717 -23.431805 26.509488 -330.15935 0 1456300 -330.15937 -330.15937 -1.8028914 -0.75180805 -1.8501494 -2.8067168 -330.15937 0 1456400 -330.15937 -330.15937 0.17538442 0.33129402 0.19483191 2.7319293e-05 -330.15937 0 1456500 -330.15937 -330.15937 -0.4661764 -0.10575105 1.2795292 -2.5723074 -330.15937 0 1456600 -330.15937 -330.15937 0.14734696 0.10404528 0.37895255 -0.040956946 -330.15937 0 1456700 -330.15937 -330.15937 0.028927611 0.053645364 0.019012215 0.014125253 -330.15937 0 1456800 -330.15937 -330.15937 0.010722983 0.065552838 -0.023289984 -0.010093905 -330.15937 0 1456900 -330.15937 -330.15937 -0.00050671873 -0.00047946955 -0.00052959328 -0.00051109335 -330.15937 0 1456959 -330.15937 -330.15937 7.252257e-05 0.00011595431 -0.00013706607 0.00023867947 -330.15937 0 Loop time of 1.54482 on 1 procs for 851 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149341534 -330.159371489 -330.159371489 Force two-norm initial, final = 1.59364 3.72446e-07 Force max component initial, final = 1.53193 2.95723e-07 Final line search alpha, max atom move = 1 2.95723e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 81.12 Neigh | 0.07484 | 0.07484 | 0.07484 | 0.0 | 4.84 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 1.90 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.06 Other | | 0.1864 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456959 -330.06705 -330.06705 426.61006 -13.057368 48.772605 1244.1149 -330.06705 0 1457000 -330.07655 -330.07655 -8.0662497 -37.505011 23.159698 -9.8534365 -330.07655 0 1457100 -330.07688 -330.07688 7.1676384 -0.32162516 13.751476 8.073064 -330.07688 0 1457200 -330.07688 -330.07688 0.91284965 1.2650284 0.19416231 1.2793582 -330.07688 0 1457300 -330.07688 -330.07688 0.31829171 -0.22030722 0.61253511 0.56264722 -330.07688 0 1457400 -330.07688 -330.07688 -0.59007735 -0.65392756 -0.58572592 -0.53057856 -330.07688 0 1457500 -330.07688 -330.07688 0.25485958 0.17889751 0.04865759 0.53702365 -330.07688 0 1457600 -330.07688 -330.07688 -0.46740556 -0.53747459 -0.47927191 -0.38547016 -330.07688 0 1457700 -330.07688 -330.07688 -0.36722965 -0.50519277 -0.084502995 -0.51199319 -330.07688 0 1457800 -330.07688 -330.07688 0.0075650193 -0.012952878 0.039827156 -0.0041792196 -330.07688 0 1457900 -330.07688 -330.07688 -0.0045278402 -0.0076399992 -0.0080904767 0.0021469553 -330.07688 0 1458000 -330.07688 -330.07688 0.0013752951 0.0018357443 0.0016010533 0.00068908765 -330.07688 0 1458100 -330.07688 -330.07688 -6.1474461e-06 -7.1495396e-06 -8.5771184e-06 -2.7156804e-06 -330.07688 0 1458200 -330.07688 -330.07688 -3.2635444e-08 -2.279388e-08 -4.8057204e-08 -2.7055246e-08 -330.07688 0 Loop time of 1.89554 on 1 procs for 1241 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067045656 -330.076884603 -330.076884603 Force two-norm initial, final = 1.6023 7.95857e-11 Force max component initial, final = 1.5423 5.95925e-11 Final line search alpha, max atom move = 1 5.95925e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6093 | 1.6093 | 1.6093 | 0.0 | 84.90 Neigh | 0.053756 | 0.053756 | 0.053756 | 0.0 | 2.84 Comm | 0.049927 | 0.049927 | 0.049927 | 0.0 | 2.63 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.07 Other | | 0.181 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 78 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 : 1458200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458200 -329.98771 -329.98771 404.16247 -41.597921 52.590242 1201.4951 -329.98771 0 1458300 -329.99661 -329.99661 2.844068 3.1108932 1.506223 3.9150878 -329.99661 0 1458400 -329.99662 -329.99662 -1.364842 -1.5650595 -1.816052 -0.71341465 -329.99662 0 1458500 -329.99662 -329.99662 -0.096584927 -0.003524648 0.060152559 -0.34638269 -329.99662 0 1458600 -329.99662 -329.99662 0.65751631 0.5710176 1.1558538 0.24567757 -329.99662 0 1458672 -329.99662 -329.99662 -0.0093599929 -0.0052044513 -0.017219067 -0.0056564603 -329.99662 0 Loop time of 0.408303 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.987711614 -329.996617375 -329.996617375 Force two-norm initial, final = 1.54713 3.2248e-05 Force max component initial, final = 1.48994 2.13587e-05 Final line search alpha, max atom move = 1 2.13587e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31798 | 0.31798 | 0.31798 | 0.0 | 77.88 Neigh | 0.03883 | 0.03883 | 0.03883 | 0.0 | 9.51 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 3.39 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.12 Other | | 0.03709 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458672 -329.91529 -329.91529 375.01819 -46.606239 54.090136 1117.5707 -329.91529 0 1458700 -329.92239 -329.92239 3.235956 29.583358 21.712652 -41.588143 -329.92239 0 1458800 -329.92278 -329.92278 2.7052138 4.583416 -4.1117819 7.6440075 -329.92278 0 1458900 -329.92279 -329.92279 0.11248591 0.35716544 0.37295923 -0.39266693 -329.92279 0 1459000 -329.92279 -329.92279 0.32049324 -0.17909986 0.3743682 0.76621137 -329.92279 0 1459100 -329.92279 -329.92279 0.076130343 -0.23307276 0.057795057 0.40366874 -329.92279 0 1459200 -329.92279 -329.92279 0.34807903 0.21788597 -0.22864027 1.0549914 -329.92279 0 1459300 -329.92279 -329.92279 0.070401312 -0.050606338 0.14754095 0.11426933 -329.92279 0 1459400 -329.92279 -329.92279 -0.4100516 -0.39501423 -0.25596598 -0.5791746 -329.92279 0 1459500 -329.9228 -329.9228 -0.00032426847 -0.00052115034 0.0010036774 -0.0014553325 -329.9228 0 1459590 -329.9228 -329.9228 -0.00041704374 0.00092393 -0.0010592279 -0.0011158333 -329.9228 0 Loop time of 1.4313 on 1 procs for 918 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.915289442 -329.922795 -329.922795 Force two-norm initial, final = 1.43846 2.29236e-06 Force max component initial, final = 1.3863 1.38392e-06 Final line search alpha, max atom move = 1 1.38392e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 84.09 Neigh | 0.049421 | 0.049421 | 0.049421 | 0.0 | 3.45 Comm | 0.057269 | 0.057269 | 0.057269 | 0.0 | 4.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.1199 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1459590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459590 -329.85221 -329.85221 332.3737 -48.798724 49.609305 996.31053 -329.85221 0 1459600 -329.85714 -329.85714 -24.3645 -422.72468 81.925308 267.70587 -329.85714 0 1459700 -329.85804 -329.85804 -1.66729 -3.3523464 -1.5464831 -0.10304054 -329.85804 0 1459800 -329.85805 -329.85805 -0.05206573 -0.0021757205 -0.068263297 -0.085758173 -329.85805 0 1459900 -329.85805 -329.85805 0.010032723 -0.00057859448 0.012087224 0.018589538 -329.85805 0 1460000 -329.85805 -329.85805 -0.00030037557 -0.00047248013 -3.5317841e-05 -0.00039332873 -329.85805 0 1460100 -329.85805 -329.85805 -1.4653152e-06 -9.5294926e-06 -2.0538118e-06 7.1873587e-06 -329.85805 0 1460200 -329.85805 -329.85805 1.120774e-09 -1.8465012e-09 1.2712968e-09 3.9375262e-09 -329.85805 0 1460228 -329.85805 -329.85805 -2.6140421e-08 -3.7977101e-08 -2.8623106e-08 -1.1821055e-08 -329.85805 0 Loop time of 0.822067 on 1 procs for 638 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852213531 -329.858054386 -329.858054386 Force two-norm initial, final = 1.28193 6.09306e-11 Force max component initial, final = 1.23625 4.71434e-11 Final line search alpha, max atom move = 1 4.71434e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 78.21 Neigh | 0.058654 | 0.058654 | 0.058654 | 0.0 | 7.13 Comm | 0.04489 | 0.04489 | 0.04489 | 0.0 | 5.46 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.07484 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460228 -329.7992 -329.7992 276.35077 -57.295927 39.392854 846.95538 -329.7992 0 1460300 -329.80331 -329.80331 -3.3895544 3.674412 -12.477895 -1.3651807 -329.80331 0 1460400 -329.80336 -329.80336 -0.79145748 -0.84986156 -0.75654493 -0.76796595 -329.80336 0 1460500 -329.80336 -329.80336 0.27835121 0.22297038 0.15940943 0.45267382 -329.80336 0 1460600 -329.80336 -329.80336 -0.34243588 -0.314991 -0.3581775 -0.35413912 -329.80336 0 1460700 -329.80336 -329.80336 0.016868067 0.013019439 0.011704791 0.025879969 -329.80336 0 1460765 -329.80336 -329.80336 -0.001325454 0.0021852641 -0.0034796306 -0.0026819954 -329.80336 0 Loop time of 0.496566 on 1 procs for 537 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 = -329.799201456 -329.80335956 -329.80335956 Force two-norm initial, final = 1.09012 6.13262e-06 Force max component initial, final = 1.05122 4.31976e-06 Final line search alpha, max atom move = 1 4.31976e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39733 | 0.39733 | 0.39733 | 0.0 | 80.02 Neigh | 0.032966 | 0.032966 | 0.032966 | 0.0 | 6.64 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 5.32 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.03928 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 85 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 : 1460765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460765 -329.75603 -329.75603 217.79679 -59.341721 28.500435 684.23167 -329.75603 0 1460800 -329.75864 -329.75864 -0.67007333 1.0396636 1.5416025 -4.5914861 -329.75864 0 1460900 -329.75873 -329.75873 0.15641202 0.5509929 0.20160421 -0.28336104 -329.75873 0 1461000 -329.75873 -329.75873 -0.10447854 -0.097473596 -0.12038998 -0.095572055 -329.75873 0 1461100 -329.75873 -329.75873 -0.017528573 0.024127271 -0.070660305 -0.0060526841 -329.75873 0 1461200 -329.75873 -329.75873 6.045024e-06 0.00010434726 -6.8275588e-05 -1.7936603e-05 -329.75873 0 1461300 -329.75873 -329.75873 -5.6875541e-08 -2.3950006e-06 3.5619106e-06 -1.3375366e-06 -329.75873 0 1461400 -329.75873 -329.75873 -5.5937493e-08 -1.2551752e-07 -1.5577324e-08 -2.6717636e-08 -329.75873 0 1461436 -329.75873 -329.75873 2.2700347e-09 6.0060923e-09 -1.5225178e-10 9.5626353e-10 -329.75873 0 Loop time of 0.508015 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 = -329.756033781 -329.75872732 -329.75872732 Force two-norm initial, final = 0.881441 1.01485e-11 Force max component initial, final = 0.849449 7.4585e-12 Final line search alpha, max atom move = 1 7.4585e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42093 | 0.42093 | 0.42093 | 0.0 | 82.86 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 4.53 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 3.14 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.13 Other | | 0.0473 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1461436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461436 -329.72259 -329.72259 166.02956 -41.43574 19.898085 519.62632 -329.72259 0 1461500 -329.72412 -329.72412 12.266961 28.98361 4.1624143 3.6548587 -329.72412 0 1461600 -329.72414 -329.72414 -0.60166455 -0.0080466761 -1.5641966 -0.2327504 -329.72414 0 1461700 -329.72414 -329.72414 0.84440401 0.79925189 0.64744116 1.086519 -329.72414 0 1461800 -329.72414 -329.72414 -0.0055995082 0.14727563 -0.11376146 -0.050312692 -329.72414 0 1461900 -329.72414 -329.72414 -0.022045933 -0.030387514 -0.0085928362 -0.027157448 -329.72414 0 1462000 -329.72414 -329.72414 0.0016143485 0.0025785841 -0.00081413698 0.0030785985 -329.72414 0 1462100 -329.72414 -329.72414 -1.2042356e-05 -6.9110591e-06 2.8937461e-06 -3.2109754e-05 -329.72414 0 1462152 -329.72414 -329.72414 -1.2466418e-06 -1.3120175e-06 -1.1891043e-06 -1.2388035e-06 -329.72414 0 Loop time of 0.840836 on 1 procs for 716 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722588826 -329.724144731 -329.724144731 Force two-norm initial, final = 0.668913 3.2467e-09 Force max component initial, final = 0.645217 1.62947e-09 Final line search alpha, max atom move = 1 1.62947e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66335 | 0.66335 | 0.66335 | 0.0 | 78.89 Neigh | 0.024299 | 0.024299 | 0.024299 | 0.0 | 2.89 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.1345 | | | 15.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1462152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462152 -329.69929 -329.69929 120.26587 -8.5423282 13.172371 356.16758 -329.69929 0 1462200 -329.70001 -329.70001 18.302875 17.408149 24.693666 12.80681 -329.70001 0 1462300 -329.70003 -329.70003 3.8881904 2.4796752 4.6695322 4.5153638 -329.70003 0 1462400 -329.70003 -329.70003 0.46836613 0.84616279 -0.34044501 0.8993806 -329.70003 0 1462500 -329.70003 -329.70003 0.16311032 -0.21208573 0.28996602 0.41145068 -329.70003 0 1462600 -329.70003 -329.70003 0.21008089 0.27392805 0.07473949 0.28157513 -329.70003 0 1462700 -329.70003 -329.70003 -0.003266173 -0.003758892 -0.0026316309 -0.0034079963 -329.70003 0 1462800 -329.70003 -329.70003 1.1795217e-05 1.4939764e-05 -3.1750029e-06 2.3620889e-05 -329.70003 0 1462824 -329.70003 -329.70003 1.2191674e-06 1.9301104e-06 -8.0193683e-06 9.7467602e-06 -329.70003 0 Loop time of 0.534016 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 = -329.699286675 -329.700028721 -329.700028721 Force two-norm initial, final = 0.457379 1.66165e-08 Force max component initial, final = 0.442315 1.21039e-08 Final line search alpha, max atom move = 1 1.21039e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44348 | 0.44348 | 0.44348 | 0.0 | 83.05 Neigh | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.85 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.17 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.13 Other | | 0.05219 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1462824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462824 -329.68686 -329.68686 69.439071 12.335679 6.8950887 189.08644 -329.68686 0 1462900 -329.68709 -329.68709 -3.6736581 6.0055955 -4.6148491 -12.411721 -329.68709 0 1463000 -329.68709 -329.68709 0.30046454 0.74789944 0.021985913 0.13150826 -329.68709 0 1463100 -329.68709 -329.68709 1.065812 1.6117755 0.20698603 1.3786746 -329.68709 0 1463200 -329.68709 -329.68709 -0.02732425 -0.0026089397 -0.028039087 -0.051324724 -329.68709 0 1463300 -329.68709 -329.68709 0.047962776 0.057269709 0.040303642 0.046314978 -329.68709 0 1463310 -329.68709 -329.68709 -0.0010784043 0.0070125368 -0.00015584612 -0.010091904 -329.68709 0 Loop time of 0.753407 on 1 procs for 486 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686864711 -329.687086524 -329.687086524 Force two-norm initial, final = 0.243626 1.76819e-05 Force max component initial, final = 0.234846 1.25341e-05 Final line search alpha, max atom move = 1 1.25341e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61576 | 0.61576 | 0.61576 | 0.0 | 81.73 Neigh | 0.047503 | 0.047503 | 0.047503 | 0.0 | 6.31 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 3.69 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.06177 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1463310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463310 -329.68579 -329.68579 6.4891308 2.8903361 0.37468577 16.20237 -329.68579 0 1463400 -329.6858 -329.6858 -0.87841532 0.26228471 -2.1206009 -0.77692977 -329.6858 0 1463500 -329.6858 -329.6858 -0.51427483 0.006240988 -0.9730179 -0.57604759 -329.6858 0 1463600 -329.6858 -329.6858 -0.21480127 -0.045311503 -0.39382405 -0.20526826 -329.6858 0 1463700 -329.6858 -329.6858 0.038802243 0.02555949 0.041990569 0.04885667 -329.6858 0 1463800 -329.6858 -329.6858 -0.0055987522 -0.0079057095 -0.0031623809 -0.0057281662 -329.6858 0 1463855 -329.6858 -329.6858 -6.9844e-06 4.785936e-05 -5.7885442e-05 -1.0927118e-05 -329.6858 0 Loop time of 0.833914 on 1 procs for 545 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 = -329.685785175 -329.685800703 -329.685800703 Force two-norm initial, final = 0.0262411 1.29048e-07 Force max component initial, final = 0.0201247 7.18991e-08 Final line search alpha, max atom move = 1 7.18991e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67122 | 0.67122 | 0.67122 | 0.0 | 80.49 Neigh | 0.0066819 | 0.0066819 | 0.0066819 | 0.0 | 0.80 Comm | 0.065036 | 0.065036 | 0.065036 | 0.0 | 7.80 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.09035 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463855 -329.69604 -329.69604 -56.436273 -11.330477 -5.7893129 -152.18903 -329.69604 0 1463900 -329.69619 -329.69619 9.9133089 9.1220478 12.794984 7.8228953 -329.69619 0 1464000 -329.69619 -329.69619 -0.2411526 -0.22906931 -0.26046733 -0.23392117 -329.69619 0 1464100 -329.69619 -329.69619 -0.020299709 -0.008852094 5.6971825e-06 -0.05205273 -329.69619 0 1464200 -329.69619 -329.69619 -0.0012827054 -0.004468641 -0.0083605179 0.0089810428 -329.69619 0 1464300 -329.69619 -329.69619 -3.2311237e-07 -2.3763478e-07 -3.9623523e-07 -3.354671e-07 -329.69619 0 1464400 -329.69619 -329.69619 -4.9501034e-08 -6.0264213e-08 -6.2422056e-08 -2.5816834e-08 -329.69619 0 1464435 -329.69619 -329.69619 6.8305349e-09 3.7185791e-09 7.5980987e-09 9.1749269e-09 -329.69619 0 Loop time of 0.906539 on 1 procs for 580 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.696037064 -329.696190495 -329.696190495 Force two-norm initial, final = 0.196473 1.84067e-11 Force max component initial, final = 0.189032 1.13961e-11 Final line search alpha, max atom move = 1 1.13961e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76565 | 0.76565 | 0.76565 | 0.0 | 84.46 Neigh | 0.029506 | 0.029506 | 0.029506 | 0.0 | 3.25 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 1.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.09696 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1464435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464435 -329.71722 -329.71722 -104.9229 1.8294732 -10.902566 -305.69562 -329.71722 0 1464500 -329.7178 -329.7178 -4.605084 8.4679772 4.4586295 -26.741859 -329.7178 0 1464600 -329.71781 -329.71781 -0.036305948 -0.092051644 0.10486432 -0.12173052 -329.71781 0 1464700 -329.71781 -329.71781 -0.067610141 -0.41479664 0.054093771 0.15787244 -329.71781 0 1464800 -329.71781 -329.71781 -0.28567287 -0.41889026 -0.050941459 -0.3871869 -329.71781 0 1464900 -329.71781 -329.71781 -0.026337859 -0.013355296 -0.030746785 -0.034911496 -329.71781 0 1465000 -329.71781 -329.71781 -0.0074829916 -0.01272277 0.00099912048 -0.010725326 -329.71781 0 1465100 -329.71781 -329.71781 -0.00022862124 0.0001933529 -0.00042727925 -0.00045193737 -329.71781 0 1465200 -329.71781 -329.71781 3.9392772e-06 6.7801821e-06 1.3721421e-06 3.6655074e-06 -329.71781 0 1465300 -329.71781 -329.71781 -6.1427114e-09 -7.0911445e-09 -7.1677658e-09 -4.1692241e-09 -329.71781 0 1465320 -329.71781 -329.71781 -6.9039032e-09 -8.2655396e-09 6.8801824e-09 -1.9326353e-08 -329.71781 0 Loop time of 1.07179 on 1 procs for 885 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.717216226 -329.717806254 -329.717806254 Force two-norm initial, final = 0.392773 2.7647e-11 Force max component initial, final = 0.379682 2.40044e-11 Final line search alpha, max atom move = 1 2.40044e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93961 | 0.93961 | 0.93961 | 0.0 | 87.67 Neigh | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.05 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 2.12 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.08631 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 46 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 : 1465320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465320 -329.74864 -329.74864 -143.70582 32.182501 -15.529919 -447.77005 -329.74864 0 1465400 -329.74991 -329.74991 -6.6159102 -3.6479475 -7.5668036 -8.6329794 -329.74991 0 1465500 -329.74992 -329.74992 -0.10613586 0.30268327 0.073272756 -0.69436361 -329.74992 0 1465600 -329.74992 -329.74992 0.0056952894 -0.0020864011 0.03542247 -0.016250201 -329.74992 0 1465652 -329.74992 -329.74992 0.048202246 0.065403064 0.055939318 0.023264357 -329.74992 0 Loop time of 0.557912 on 1 procs for 332 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748644072 -329.749924971 -329.749924971 Force two-norm initial, final = 0.576448 0.000131481 Force max component initial, final = 0.556089 8.12094e-05 Final line search alpha, max atom move = 1 8.12094e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45493 | 0.45493 | 0.45493 | 0.0 | 81.54 Neigh | 0.04925 | 0.04925 | 0.04925 | 0.0 | 8.83 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 3.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.06 Other | | 0.03468 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1465652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465652 -329.78986 -329.78986 -186.2086 50.63888 -21.338621 -587.92607 -329.78986 0 1465700 -329.79204 -329.79204 -20.618812 -16.326637 -43.721232 -1.8085682 -329.79204 0 1465800 -329.79212 -329.79212 -1.175006 -1.5144187 0.042595118 -2.0531945 -329.79212 0 1465900 -329.79212 -329.79212 0.0061059066 0.051287359 0.04762849 -0.080598129 -329.79212 0 1466000 -329.79212 -329.79212 3.5977348e-05 0.00026935987 -7.0497583e-05 -9.0930248e-05 -329.79212 0 1466100 -329.79212 -329.79212 1.2396817e-07 -5.9789195e-06 2.8114829e-07 6.0696757e-06 -329.79212 0 1466200 -329.79212 -329.79212 -8.6684467e-09 -2.2597815e-08 2.4900704e-08 -2.8308229e-08 -329.79212 0 1466210 -329.79212 -329.79212 -3.1937122e-09 -9.805621e-10 -2.2675626e-10 -8.3738183e-09 -329.79212 0 Loop time of 0.419473 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 = -329.78986423 -329.792117305 -329.792117305 Force two-norm initial, final = 0.757459 2.29217e-11 Force max component initial, final = 0.730054 1.0399e-11 Final line search alpha, max atom move = 1 1.0399e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34522 | 0.34522 | 0.34522 | 0.0 | 82.30 Neigh | 0.021324 | 0.021324 | 0.021324 | 0.0 | 5.08 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.13 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.13 Other | | 0.03912 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1466210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466210 -329.84103 -329.84103 -237.33556 46.854542 -29.867696 -728.99354 -329.84103 0 1466300 -329.84455 -329.84455 -3.0689772 -3.5134486 6.14682 -11.840303 -329.84455 0 1466400 -329.84457 -329.84457 0.47494022 0.24965752 0.85065541 0.32450772 -329.84457 0 1466500 -329.84457 -329.84457 0.18836831 0.16122448 0.73307497 -0.3291945 -329.84457 0 1466600 -329.84457 -329.84457 -0.098552247 -0.51141566 -0.074633755 0.29039267 -329.84457 0 1466700 -329.84457 -329.84457 0.13008888 0.20606706 -0.051905444 0.23610503 -329.84457 0 1466800 -329.84457 -329.84457 -0.0010833881 -0.10497569 0.050546762 0.051178762 -329.84457 0 1466900 -329.84457 -329.84457 -0.015561317 0.014791721 -0.044522367 -0.016953304 -329.84457 0 1467000 -329.84457 -329.84457 -0.0014957263 -0.0016538215 -0.00098368816 -0.0018496691 -329.84457 0 1467100 -329.84457 -329.84457 -1.7175257e-05 2.1002228e-05 0.0001107202 -0.0001832482 -329.84457 0 1467200 -329.84457 -329.84457 -1.0977639e-06 -1.2744787e-06 -8.3759139e-07 -1.1812216e-06 -329.84457 0 1467300 -329.84457 -329.84457 5.8046346e-09 5.7446095e-08 -2.1789362e-08 -1.8242829e-08 -329.84457 0 1467309 -329.84457 -329.84457 9.9533446e-08 1.0472477e-07 8.9652643e-08 1.0422293e-07 -329.84457 0 Loop time of 0.924337 on 1 procs for 1099 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 = -329.841026698 -329.844570235 -329.844570235 Force two-norm initial, final = 0.937558 2.14634e-10 Force max component initial, final = 0.905068 1.29976e-10 Final line search alpha, max atom move = 1 1.29976e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75869 | 0.75869 | 0.75869 | 0.0 | 82.08 Neigh | 0.027585 | 0.027585 | 0.027585 | 0.0 | 2.98 Comm | 0.024191 | 0.024191 | 0.024191 | 0.0 | 2.62 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.1127 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1467309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467309 -329.90267 -329.90267 -289.86229 32.681021 -39.706865 -862.56101 -329.90267 0 1467400 -329.90773 -329.90773 14.631323 25.138995 16.004937 2.7500355 -329.90773 0 1467500 -329.90775 -329.90775 -3.3519557 -1.7990568 -7.2369992 -1.019811 -329.90775 0 1467600 -329.90776 -329.90776 -0.80181424 -0.13358103 -1.3753271 -0.89653457 -329.90776 0 1467700 -329.90776 -329.90776 0.0096146843 0.017783778 0.020766392 -0.0097061174 -329.90776 0 1467800 -329.90776 -329.90776 0.00031779011 0.00027401423 0.00029294317 0.00038641294 -329.90776 0 1467900 -329.90776 -329.90776 1.7286614e-05 0.00010395092 -5.9091934e-05 7.000854e-06 -329.90776 0 1468000 -329.90776 -329.90776 5.5401712e-08 -2.7336948e-07 4.7222603e-07 -3.2651418e-08 -329.90776 0 1468043 -329.90776 -329.90776 2.7369652e-08 2.243849e-08 4.2804895e-08 1.6865572e-08 -329.90776 0 Loop time of 0.626225 on 1 procs for 734 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 = -329.90266608 -329.907755576 -329.907755576 Force two-norm initial, final = 1.10793 8.144e-11 Force max component initial, final = 1.07066 5.31174e-11 Final line search alpha, max atom move = 1 5.31174e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50632 | 0.50632 | 0.50632 | 0.0 | 80.85 Neigh | 0.049295 | 0.049295 | 0.049295 | 0.0 | 7.87 Comm | 0.018522 | 0.018522 | 0.018522 | 0.0 | 2.96 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.11 Other | | 0.05129 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1468043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468043 -329.97476 -329.97476 -329.70332 26.471967 -46.190768 -969.39116 -329.97476 0 1468100 -329.98126 -329.98126 -14.984808 -28.279199 4.7946875 -21.469912 -329.98126 0 1468200 -329.9814 -329.9814 -0.64044755 -0.19155734 0.89962141 -2.6294067 -329.9814 0 1468300 -329.9814 -329.9814 -0.58588027 -0.44501309 -1.0592382 -0.25338948 -329.9814 0 1468400 -329.9814 -329.9814 -0.047055978 0.0046935859 0.018846068 -0.16470759 -329.9814 0 1468500 -329.9814 -329.9814 -0.0018191169 -0.0073323467 0.0087492704 -0.0068742743 -329.9814 0 1468538 -329.9814 -329.9814 -0.0025084584 -0.0033082513 -0.0020825796 -0.0021345443 -329.9814 0 Loop time of 0.653197 on 1 procs for 495 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974761018 -329.981401372 -329.981401372 Force two-norm initial, final = 1.2452 7.12466e-06 Force max component initial, final = 1.20293 4.10331e-06 Final line search alpha, max atom move = 1 4.10331e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54021 | 0.54021 | 0.54021 | 0.0 | 82.70 Neigh | 0.047492 | 0.047492 | 0.047492 | 0.0 | 7.27 Comm | 0.01468 | 0.01468 | 0.01468 | 0.0 | 2.25 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.0502 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468538 -330.05547 -330.05547 -349.23209 29.721655 -46.678345 -1030.7396 -330.05547 0 1468600 -330.06321 -330.06321 39.981631 28.68703 60.723643 30.534218 -330.06321 0 1468700 -330.06333 -330.06333 -0.42938777 -2.2341744 0.75002242 0.19598863 -330.06333 0 1468800 -330.06333 -330.06333 1.0079853 1.8577977 1.5929937 -0.42683529 -330.06333 0 1468900 -330.06333 -330.06333 -0.15409767 0.26797745 -0.60069695 -0.1295735 -330.06333 0 1469000 -330.06333 -330.06333 -0.26711945 -0.54117189 -0.084355914 -0.17583054 -330.06333 0 1469100 -330.06333 -330.06333 -0.027020454 0.0024495575 -0.037943579 -0.04556734 -330.06333 0 1469200 -330.06333 -330.06333 -0.016433099 -0.0063109347 -0.032549755 -0.010438607 -330.06333 0 1469300 -330.06333 -330.06333 0.00083039564 0.00051255426 0.0010141368 0.00096449582 -330.06333 0 1469400 -330.06333 -330.06333 1.9274986e-06 5.6015379e-07 1.182344e-06 4.039998e-06 -330.06333 0 1469432 -330.06333 -330.06333 8.4577768e-07 8.3336129e-07 8.437348e-07 8.6023694e-07 -330.06333 0 Loop time of 1.32006 on 1 procs for 894 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 = -330.05546944 -330.063330577 -330.063330577 Force two-norm initial, final = 1.32533 2.03584e-09 Force max component initial, final = 1.27867 1.06736e-09 Final line search alpha, max atom move = 1 1.06736e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 87.06 Neigh | 0.071873 | 0.071873 | 0.071873 | 0.0 | 5.44 Comm | 0.02095 | 0.02095 | 0.02095 | 0.0 | 1.59 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.07703 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 91 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 : 1469432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469432 -330.14072 -330.14072 -354.31893 22.504438 -44.003712 -1041.4575 -330.14072 0 1469500 -330.1492 -330.1492 2.7995147 6.918147 1.9940567 -0.51365951 -330.1492 0 1469600 -330.14926 -330.14926 -0.93235326 -1.6812661 1.8891546 -3.0049484 -330.14926 0 1469700 -330.14927 -330.14927 -0.81801127 -0.58591276 -0.83872596 -1.0293951 -330.14927 0 1469800 -330.14927 -330.14927 -3.2909979 -2.3843105 -1.5144879 -5.9741953 -330.14927 0 1469900 -330.14927 -330.14927 -0.0042282354 0.11508755 0.086622611 -0.21439487 -330.14927 0 1470000 -330.14927 -330.14927 -0.00012458499 -0.00086066264 -0.0002933561 0.00078026376 -330.14927 0 Loop time of 0.85333 on 1 procs for 568 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140724532 -330.149266285 -330.149266285 Force two-norm initial, final = 1.34103 3.18257e-06 Force max component initial, final = 1.29155 1.06675e-06 Final line search alpha, max atom move = 1 1.06675e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67213 | 0.67213 | 0.67213 | 0.0 | 78.77 Neigh | 0.087011 | 0.087011 | 0.087011 | 0.0 | 10.20 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 1.74 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.07871 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1470000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470000 -330.22491 -330.22491 -350.05745 -8.3468552 -39.704399 -1002.1211 -330.22491 0 1470100 -330.23341 -330.23341 5.4794656 5.8147897 5.2602829 5.3633241 -330.23341 0 1470200 -330.23343 -330.23343 0.27036903 0.57918453 -0.13082397 0.36274652 -330.23343 0 1470300 -330.23343 -330.23343 0.71359658 1.7778395 0.31531091 0.047639302 -330.23343 0 1470400 -330.23343 -330.23343 0.31599796 0.38887779 0.22804997 0.33106612 -330.23343 0 1470500 -330.23343 -330.23343 0.003018125 0.017645236 -0.0084488229 -0.00014203844 -330.23343 0 1470600 -330.23343 -330.23343 -0.00021546542 -0.0018879053 0.0018707539 -0.00062924484 -330.23343 0 1470700 -330.23343 -330.23343 9.9784886e-07 9.5582729e-07 -1.629853e-07 2.2007046e-06 -330.23343 0 1470775 -330.23343 -330.23343 5.2621444e-09 -7.0936345e-09 1.9657913e-08 3.2221551e-09 -330.23343 0 Loop time of 0.845678 on 1 procs for 775 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.224905198 -330.233432166 -330.233432166 Force two-norm initial, final = 1.29243 7.46034e-11 Force max component initial, final = 1.24239 2.43642e-11 Final line search alpha, max atom move = 0.5 1.21821e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71663 | 0.71663 | 0.71663 | 0.0 | 84.74 Neigh | 0.027939 | 0.027939 | 0.027939 | 0.0 | 3.30 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 3.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.09 Other | | 0.06965 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470775 -330.30142 -330.30142 -329.33595 -56.069379 -30.161957 -901.77651 -330.30142 0 1470800 -330.30837 -330.30837 84.384296 206.85847 -10.546085 56.840505 -330.30837 0 1470900 -330.30895 -330.30895 -10.757379 21.165838 -31.241392 -22.196584 -330.30895 0 1471000 -330.30896 -330.30896 -0.1495018 1.8992642 -1.7288221 -0.61894756 -330.30896 0 1471100 -330.30896 -330.30896 0.3532319 -0.023917404 0.54308661 0.5405265 -330.30896 0 1471200 -330.30896 -330.30896 0.03769779 0.072800153 0.020521123 0.019772095 -330.30896 0 1471221 -330.30896 -330.30896 0.0052144927 -0.0079100132 0.0038397784 0.019713713 -330.30896 0 Loop time of 0.352214 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 = -330.301417358 -330.308962012 -330.308962012 Force two-norm initial, final = 1.16671 2.6889e-05 Force max component initial, final = 1.11765 2.44384e-05 Final line search alpha, max atom move = 1 2.44384e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27512 | 0.27512 | 0.27512 | 0.0 | 78.11 Neigh | 0.032501 | 0.032501 | 0.032501 | 0.0 | 9.23 Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 3.42 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03204 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1471221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471221 -330.36286 -330.36286 -272.46573 -98.611623 -7.8327976 -710.95277 -330.36286 0 1471300 -330.36804 -330.36804 -9.8430984 -0.28345585 -22.29715 -6.948689 -330.36804 0 1471400 -330.36815 -330.36815 -1.9226437 -0.99154365 -1.8492003 -2.9271871 -330.36815 0 1471500 -330.36815 -330.36815 -0.054197056 1.519972 -2.8555413 1.1729782 -330.36815 0 1471600 -330.36816 -330.36816 0.70215527 -0.50948842 0.16862084 2.4473334 -330.36816 0 1471700 -330.36816 -330.36816 0.10158268 -0.032875095 0.37010175 -0.032478618 -330.36816 0 1471800 -330.36816 -330.36816 0.033648168 0.089352487 0.041234749 -0.029642731 -330.36816 0 1471900 -330.36816 -330.36816 0.027630006 0.062965735 -0.016276577 0.03620086 -330.36816 0 1472000 -330.36816 -330.36816 0.0041446313 0.0036243289 0.0047642483 0.0040453168 -330.36816 0 1472100 -330.36816 -330.36816 -3.2717509e-08 3.3859879e-08 -1.0138368e-07 -3.0628723e-08 -330.36816 0 1472155 -330.36816 -330.36816 -1.2072727e-09 -8.824966e-09 -7.7950652e-09 1.2998213e-08 -330.36816 0 Loop time of 0.826482 on 1 procs for 934 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 = -330.362864814 -330.36815603 -330.36815603 Force two-norm initial, final = 0.92736 3.19735e-11 Force max component initial, final = 0.880895 1.61083e-11 Final line search alpha, max atom move = 1 1.61083e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67196 | 0.67196 | 0.67196 | 0.0 | 81.30 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 4.78 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.66 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.09209 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472155 -330.40199 -330.40199 -160.59612 -110.44267 31.633232 -402.97892 -330.40199 0 1472200 -330.40394 -330.40394 -44.885623 -19.594016 -64.918925 -50.143928 -330.40394 0 1472300 -330.40404 -330.40404 -2.641956 10.469571 -13.080963 -5.3144759 -330.40404 0 1472400 -330.40405 -330.40405 -4.9043532 -4.3196738 -5.62252 -4.7708658 -330.40405 0 1472500 -330.40405 -330.40405 -0.02391395 -0.0038354075 -0.018068228 -0.049838215 -330.40405 0 1472600 -330.40405 -330.40405 2.5407463e-06 0.00024311648 0.00044506931 -0.00068056355 -330.40405 0 1472700 -330.40405 -330.40405 -4.6710736e-06 -4.5842283e-06 -4.0676845e-06 -5.361308e-06 -330.40405 0 1472800 -330.40405 -330.40405 -1.2263052e-07 -2.3213789e-07 -1.5102066e-07 1.5266983e-08 -330.40405 0 1472812 -330.40405 -330.40405 -2.7101879e-08 -4.1113567e-08 -1.054663e-08 -2.9645439e-08 -330.40405 0 Loop time of 0.914012 on 1 procs for 657 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401988743 -330.404046661 -330.404046661 Force two-norm initial, final = 0.542073 6.85749e-11 Force max component initial, final = 0.49918 5.09194e-11 Final line search alpha, max atom move = 1 5.09194e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75471 | 0.75471 | 0.75471 | 0.0 | 82.57 Neigh | 0.02927 | 0.02927 | 0.02927 | 0.0 | 3.20 Comm | 0.084151 | 0.084151 | 0.084151 | 0.0 | 9.21 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.04516 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1472812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472812 -330.41397 -330.41397 4.2538378 -90.863689 91.674456 11.950747 -330.41397 0 1472900 -330.41416 -330.41416 0.46751999 3.8244581 -1.7131926 -0.70870547 -330.41416 0 1473000 -330.41416 -330.41416 0.83370409 0.95326436 0.29523864 1.2526093 -330.41416 0 1473100 -330.41416 -330.41416 0.57225118 0.29924669 0.71954474 0.69796212 -330.41416 0 1473200 -330.41416 -330.41416 -0.10724534 -0.38940349 0.29874916 -0.23108168 -330.41416 0 1473300 -330.41416 -330.41416 -0.51534384 -0.6122152 -0.2123571 -0.72145922 -330.41416 0 1473400 -330.41416 -330.41416 -0.029252281 -0.1930276 0.14005878 -0.03478802 -330.41416 0 1473500 -330.41416 -330.41416 -0.019484814 0.036507954 -0.11739605 0.022433653 -330.41416 0 1473600 -330.41416 -330.41416 0.0083130312 0.0932866 -0.083365247 0.015017741 -330.41416 0 1473651 -330.41416 -330.41416 -0.0038313128 0.020651985 -0.031740976 -0.00040494733 -330.41416 0 Loop time of 0.665723 on 1 procs for 839 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 = -330.4139704 -330.41416286 -330.41416286 Force two-norm initial, final = 0.16807 5.2859e-05 Force max component initial, final = 0.113541 3.9307e-05 Final line search alpha, max atom move = 1 3.9307e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57081 | 0.57081 | 0.57081 | 0.0 | 85.74 Neigh | 0.0064454 | 0.0064454 | 0.0064454 | 0.0 | 0.97 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.66 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.11 Other | | 0.06988 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1473651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473651 -330.39826 -330.39826 159.90347 -87.90576 156.82784 410.78832 -330.39826 0 1473700 -330.39966 -330.39966 0.63366965 0.67687225 8.684394 -7.4602572 -330.39966 0 1473800 -330.3997 -330.3997 4.0641848 -3.5074784 12.443984 3.2560489 -330.3997 0 1473900 -330.3997 -330.3997 -0.16130767 -1.0813244 0.45774556 0.13965586 -330.3997 0 1474000 -330.3997 -330.3997 -0.079810588 0.18618178 -0.0070717081 -0.41854184 -330.3997 0 1474100 -330.3997 -330.3997 -0.10780487 -0.097880379 -0.065076258 -0.16045797 -330.3997 0 1474200 -330.3997 -330.3997 -0.027494833 -0.024108092 -0.053598392 -0.0047780135 -330.3997 0 1474300 -330.3997 -330.3997 -0.007528665 -0.0092361072 -0.013000069 -0.00034981847 -330.3997 0 1474400 -330.3997 -330.3997 0.0016095105 -0.00067255345 -0.0037842267 0.0092853115 -330.3997 0 1474500 -330.3997 -330.3997 -3.5270335e-07 -1.5981122e-06 -4.9445828e-07 1.0344605e-06 -330.3997 0 1474600 -330.3997 -330.3997 -3.9151952e-08 -1.1746932e-07 -1.7432888e-07 1.7434234e-07 -330.3997 0 1474695 -330.3997 -330.3997 -5.0663609e-09 -4.1716809e-09 -5.2425855e-09 -5.7848161e-09 -330.3997 0 Loop time of 1.43401 on 1 procs for 1044 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 = -330.39825966 -330.399698364 -330.399698364 Force two-norm initial, final = 0.575594 1.30718e-11 Force max component initial, final = 0.50877 7.16386e-12 Final line search alpha, max atom move = 1 7.16386e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 84.14 Neigh | 0.029234 | 0.029234 | 0.029234 | 0.0 | 2.04 Comm | 0.053822 | 0.053822 | 0.053822 | 0.0 | 3.75 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.07 Other | | 0.1431 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1474695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474695 -330.36249 -330.36249 232.5458 -113.7997 186.51724 624.91987 -330.36249 0 1474700 -330.36455 -330.36455 -256.15173 -221.16935 -439.83271 -107.45313 -330.36455 0 1474800 -330.36552 -330.36552 0.9141606 7.5108257 1.2966561 -6.065 -330.36552 0 1474900 -330.36553 -330.36553 -0.14424942 -0.47734324 -0.063735304 0.10833028 -330.36553 0 1475000 -330.36553 -330.36553 -0.12147879 0.014706981 -0.36161227 -0.017531087 -330.36553 0 1475100 -330.36553 -330.36553 0.052873729 0.061507861 0.042492092 0.054621234 -330.36553 0 1475200 -330.36553 -330.36553 0.0061266384 0.007092867 0.0065687603 0.0047182878 -330.36553 0 1475300 -330.36553 -330.36553 2.5882737e-05 2.4060218e-05 3.4450579e-05 1.9137416e-05 -330.36553 0 1475400 -330.36553 -330.36553 -8.6604415e-07 -3.2020894e-07 -1.4871459e-06 -7.9077762e-07 -330.36553 0 1475448 -330.36553 -330.36553 -4.3939591e-08 -4.5796143e-08 -3.339504e-08 -5.262759e-08 -330.36553 0 Loop time of 0.837253 on 1 procs for 753 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362492537 -330.365527828 -330.365527828 Force two-norm initial, final = 0.851245 2.03745e-10 Force max component initial, final = 0.774066 6.51777e-11 Final line search alpha, max atom move = 1 6.51777e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68919 | 0.68919 | 0.68919 | 0.0 | 82.32 Neigh | 0.034568 | 0.034568 | 0.034568 | 0.0 | 4.13 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 2.15 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.08 Other | | 0.09468 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1475448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475448 -330.31491 -330.31491 257.47132 -136.42315 190.9778 717.8593 -330.31491 0 1475500 -330.31868 -330.31868 -8.7366035 -21.77957 -12.388249 7.9580085 -330.31868 0 1475600 -330.31874 -330.31874 0.30410161 1.6301837 -1.4054512 0.6875723 -330.31874 0 1475700 -330.31874 -330.31874 0.35628223 0.71948 -0.25244016 0.60180683 -330.31874 0 1475800 -330.31874 -330.31874 0.16438422 -0.23074936 -0.25357035 0.97747236 -330.31874 0 1475900 -330.31874 -330.31874 -0.0092597262 -0.037705163 0.011616704 -0.0016907192 -330.31874 0 1476000 -330.31874 -330.31874 -0.00013075483 -0.00042034796 -0.00034990507 0.00037798855 -330.31874 0 1476100 -330.31874 -330.31874 -2.5864166e-06 -2.6714815e-05 -2.6112464e-05 4.5068029e-05 -330.31874 0 1476200 -330.31874 -330.31874 1.1608721e-06 5.3888827e-06 -4.7145811e-06 2.8083146e-06 -330.31874 0 1476279 -330.31874 -330.31874 -3.2601837e-09 -1.6969986e-09 -3.0959972e-09 -4.9875553e-09 -330.31874 0 Loop time of 0.884701 on 1 procs for 831 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314911946 -330.318743458 -330.318743458 Force two-norm initial, final = 0.971535 2.61313e-11 Force max component initial, final = 0.889326 7.24772e-12 Final line search alpha, max atom move = 1 7.24772e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77461 | 0.77461 | 0.77461 | 0.0 | 87.56 Neigh | 0.028351 | 0.028351 | 0.028351 | 0.0 | 3.20 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 2.28 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.06062 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1476279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476279 -330.36335 -330.36335 -191.83739 -38.548394 2.7728314 -539.73662 -330.36335 0 1476300 -330.3657 -330.3657 15.36381 18.049448 14.166361 13.875622 -330.3657 0 1476400 -330.36586 -330.36586 -4.5273624 -10.371498 2.7220189 -5.9326084 -330.36586 0 1476500 -330.36586 -330.36586 -0.41721212 -0.91635921 -0.10662255 -0.22865461 -330.36586 0 1476600 -330.36586 -330.36586 -0.15398519 -0.068634755 -0.32732634 -0.065994485 -330.36586 0 1476700 -330.36586 -330.36586 -0.10358651 -0.142235 -0.072976688 -0.095547852 -330.36586 0 1476800 -330.36586 -330.36586 -0.0020394954 2.6444564e-05 -0.00070746945 -0.0054374612 -330.36586 0 1476816 -330.36586 -330.36586 -0.0049729334 -0.0061674149 -0.022883157 0.014131772 -330.36586 0 Loop time of 0.397085 on 1 procs for 537 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 = -330.363348495 -330.365858041 -330.365858041 Force two-norm initial, final = 0.698934 3.5762e-05 Force max component initial, final = 0.668771 2.83463e-05 Final line search alpha, max atom move = 1 2.83463e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32416 | 0.32416 | 0.32416 | 0.0 | 81.64 Neigh | 0.022655 | 0.022655 | 0.022655 | 0.0 | 5.71 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 3.25 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.0368 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476816 -330.31379 -330.31379 240.08461 -157.29587 202.22082 675.32888 -330.31379 0 1476900 -330.31717 -330.31717 -1.0084917 -1.4426246 -1.5945671 0.011716441 -330.31717 0 1477000 -330.3172 -330.3172 -0.84992069 -1.1649334 -1.0879379 -0.29689085 -330.3172 0 1477100 -330.3172 -330.3172 0.0087905763 -0.0090933956 -0.58439802 0.61986314 -330.3172 0 1477200 -330.3172 -330.3172 0.010938575 -0.027073973 -0.05980571 0.11969541 -330.3172 0 1477300 -330.3172 -330.3172 0.003930054 -0.0080445475 0.0059787573 0.013855952 -330.3172 0 1477400 -330.3172 -330.3172 0.024615612 0.025123811 0.031360837 0.01736219 -330.3172 0 1477500 -330.3172 -330.3172 0.0021232413 0.007492466 0.0039661424 -0.0050888843 -330.3172 0 1477600 -330.3172 -330.3172 -0.00012222685 -0.00013473012 -0.00011043561 -0.00012151482 -330.3172 0 1477700 -330.3172 -330.3172 -5.8486255e-08 2.1362149e-06 3.5613453e-06 -5.873019e-06 -330.3172 0 1477800 -330.3172 -330.3172 1.4879759e-09 -8.6521647e-09 1.8645753e-10 1.2929635e-08 -330.3172 0 1477900 -330.3172 -330.3172 -5.3155576e-09 -5.660111e-09 -5.6113715e-09 -4.6751904e-09 -330.3172 0 1477916 -330.3172 -330.3172 -8.5368981e-10 1.1583176e-09 -1.8652613e-09 -1.8541257e-09 -330.3172 0 Loop time of 1.35199 on 1 procs for 1100 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313794357 -330.317200616 -330.317200616 Force two-norm initial, final = 0.928261 4.64732e-12 Force max component initial, final = 0.83666 2.31094e-12 Final line search alpha, max atom move = 1 2.31094e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 84.82 Neigh | 0.023256 | 0.023256 | 0.023256 | 0.0 | 1.72 Comm | 0.040058 | 0.040058 | 0.040058 | 0.0 | 2.96 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.07 Other | | 0.1406 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1477916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477916 -330.26356 -330.26356 228.80605 -145.10647 181.32748 650.19714 -330.26356 0 1478000 -330.26661 -330.26661 3.4575936 4.1201813 4.0731947 2.1794047 -330.26661 0 1478100 -330.26663 -330.26663 0.34969461 -1.148783 0.075303736 2.1225631 -330.26663 0 1478200 -330.26663 -330.26663 -0.56563607 -1.0427882 -0.70146515 0.047345182 -330.26663 0 1478300 -330.26663 -330.26663 0.17338791 1.0329744 -0.58556354 0.072752897 -330.26663 0 1478400 -330.26663 -330.26663 0.0034425701 -0.017994214 0.011905836 0.016416089 -330.26663 0 1478500 -330.26663 -330.26663 0.00013840367 0.00022492662 0.00013965877 5.0625618e-05 -330.26663 0 1478600 -330.26663 -330.26663 1.8082307e-06 1.2324577e-05 -1.3771997e-06 -5.5226851e-06 -330.26663 0 1478700 -330.26663 -330.26663 -2.5992083e-09 2.00281e-10 -2.7880107e-08 1.9882201e-08 -330.26663 0 1478714 -330.26663 -330.26663 9.4331442e-09 1.5595224e-09 5.511577e-09 2.1228333e-08 -330.26663 0 Loop time of 1.18051 on 1 procs for 798 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.263556268 -330.266630827 -330.266630827 Force two-norm initial, final = 0.887422 2.76157e-11 Force max component initial, final = 0.805652 2.62999e-11 Final line search alpha, max atom move = 1 2.62999e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98382 | 0.98382 | 0.98382 | 0.0 | 83.34 Neigh | 0.082644 | 0.082644 | 0.082644 | 0.0 | 7.00 Comm | 0.046694 | 0.046694 | 0.046694 | 0.0 | 3.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.06652 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1478714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478714 -330.21647 -330.21647 209.1219 -111.19424 155.40371 583.15624 -330.21647 0 1478800 -330.21889 -330.21889 3.7154532 -5.1810555 19.341285 -3.0138697 -330.21889 0 1478900 -330.21891 -330.21891 4.0417264 3.944175 6.1197215 2.0612827 -330.21891 0 1479000 -330.21891 -330.21891 0.062533657 0.13734169 0.028216365 0.022042914 -330.21891 0 1479100 -330.21891 -330.21891 0.07964895 0.065771123 0.029268102 0.14390762 -330.21891 0 1479200 -330.21891 -330.21891 -0.014304641 -0.016192214 0.0036592716 -0.030380982 -330.21891 0 1479300 -330.21891 -330.21891 0.00064510917 -0.00013429412 -0.0046651636 0.0067347852 -330.21891 0 1479400 -330.21891 -330.21891 0.00060474129 0.00061112698 0.00076826991 0.00043482698 -330.21891 0 1479500 -330.21891 -330.21891 -1.6619769e-05 -1.841465e-05 -1.2639568e-05 -1.880509e-05 -330.21891 0 1479600 -330.21891 -330.21891 3.8151548e-08 6.7716193e-09 5.8580034e-08 4.9102989e-08 -330.21891 0 1479612 -330.21891 -330.21891 3.4162764e-09 5.6631665e-10 3.964894e-09 5.7176185e-09 -330.21891 0 Loop time of 1.33163 on 1 procs for 898 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 = -330.216473472 -330.218905453 -330.218905453 Force two-norm initial, final = 0.789022 1.8607e-11 Force max component initial, final = 0.722694 7.08491e-12 Final line search alpha, max atom move = 1 7.08491e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 84.62 Neigh | 0.038591 | 0.038591 | 0.038591 | 0.0 | 2.90 Comm | 0.060874 | 0.060874 | 0.060874 | 0.0 | 4.57 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.1044 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1479612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479612 -330.17602 -330.17602 182.58082 -64.340433 125.8496 486.23329 -330.17602 0 1479700 -330.17769 -330.17769 2.8508006 2.7276193 1.9214621 3.9033205 -330.17769 0 1479800 -330.1777 -330.1777 0.25548034 0.55488662 0.2408188 -0.029264396 -330.1777 0 1479900 -330.1777 -330.1777 0.70790124 0.55739188 0.6524654 0.91384644 -330.1777 0 1480000 -330.1777 -330.1777 0.54312969 0.54382742 -0.43253894 1.5181006 -330.1777 0 1480100 -330.1777 -330.1777 -0.0056679462 -0.10713658 0.083712531 0.0064202098 -330.1777 0 1480198 -330.1777 -330.1777 -0.0069103133 -0.025522553 0.017349526 -0.012557913 -330.1777 0 Loop time of 0.658233 on 1 procs for 586 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176017533 -330.177696998 -330.177696998 Force two-norm initial, final = 0.651444 5.78621e-05 Force max component initial, final = 0.602668 3.16419e-05 Final line search alpha, max atom move = 1 3.16419e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51095 | 0.51095 | 0.51095 | 0.0 | 77.62 Neigh | 0.05479 | 0.05479 | 0.05479 | 0.0 | 8.32 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 4.76 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.09 Other | | 0.06046 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1480198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480198 -330.14459 -330.14459 145.94811 -21.604995 92.175506 367.27383 -330.14459 0 1480200 -330.14467 -330.14467 -9.2607922 14.639775 13.454304 -55.876455 -330.14467 0 1480300 -330.14555 -330.14555 -2.8362401 2.5118101 -4.9461997 -6.0743309 -330.14555 0 1480400 -330.14555 -330.14555 -0.18102224 -0.36606015 0.078120968 -0.25512756 -330.14555 0 1480500 -330.14555 -330.14555 -0.090895386 -0.29688 0.033976091 -0.0097822516 -330.14555 0 1480600 -330.14555 -330.14555 -0.0097646911 -0.019435404 -0.012262269 0.0024036002 -330.14555 0 1480700 -330.14555 -330.14555 0.0006304219 0.00096391659 0.004238483 -0.0033111339 -330.14555 0 1480707 -330.14555 -330.14555 0.00024328833 -0.00076022254 4.8458758e-05 0.0014416288 -330.14555 0 Loop time of 0.816384 on 1 procs for 509 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.144585805 -330.145548218 -330.145548218 Force two-norm initial, final = 0.488267 2.32636e-06 Force max component initial, final = 0.455283 1.78702e-06 Final line search alpha, max atom move = 1 1.78702e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71116 | 0.71116 | 0.71116 | 0.0 | 87.11 Neigh | 0.04949 | 0.04949 | 0.04949 | 0.0 | 6.06 Comm | 0.013378 | 0.013378 | 0.013378 | 0.0 | 1.64 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.04172 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 47 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 : 1480707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480707 -330.12362 -330.12362 97.872913 4.7278212 55.747126 233.14379 -330.12362 0 1480800 -330.12402 -330.12402 -2.1940416 -4.9415185 0.36380338 -2.0044097 -330.12402 0 1480900 -330.12402 -330.12402 0.21268502 -0.39778069 0.28730217 0.74853358 -330.12402 0 1481000 -330.12402 -330.12402 -0.14764134 0.34657511 -0.63222956 -0.15726956 -330.12402 0 1481100 -330.12402 -330.12402 0.0336411 0.03885686 0.028171055 0.033895385 -330.12402 0 1481104 -330.12402 -330.12402 0.01008173 -0.007133396 0.017898162 0.019480425 -330.12402 0 Loop time of 0.340666 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.123624715 -330.124021341 -330.124021341 Force two-norm initial, final = 0.308903 5.8698e-05 Force max component initial, final = 0.289044 2.41509e-05 Final line search alpha, max atom move = 1 2.41509e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27684 | 0.27684 | 0.27684 | 0.0 | 81.26 Neigh | 0.019683 | 0.019683 | 0.019683 | 0.0 | 5.78 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.20 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.14 Other | | 0.03269 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1481104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481104 -330.11392 -330.11392 37.91513 5.8399494 18.888533 89.016908 -330.11392 0 1481200 -330.11399 -330.11399 -0.9502498 -2.0608482 -1.2510824 0.46118112 -330.11399 0 1481300 -330.11399 -330.11399 -0.51853738 0.023082537 -1.208834 -0.36986072 -330.11399 0 1481400 -330.11399 -330.11399 -0.66128715 -0.24601969 -1.6956519 -0.042189885 -330.11399 0 1481500 -330.11399 -330.11399 -0.01472687 -0.10780113 -0.32967801 0.39329853 -330.11399 0 1481600 -330.11399 -330.11399 0.00042090265 0.00024608366 0.00055957667 0.00045704763 -330.11399 0 1481700 -330.11399 -330.11399 5.964129e-05 4.7855253e-05 5.6969584e-05 7.4099033e-05 -330.11399 0 1481800 -330.11399 -330.11399 1.3559149e-08 2.7312313e-09 -2.8676443e-09 4.0813861e-08 -330.11399 0 1481900 -330.11399 -330.11399 5.5308635e-09 3.4012249e-09 1.6618734e-09 1.1529492e-08 -330.11399 0 1481961 -330.11399 -330.11399 -2.1154151e-09 6.6927201e-09 -1.179959e-08 -1.2393754e-09 -330.11399 0 Loop time of 1.37964 on 1 procs for 857 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.11391905 -330.113986915 -330.113986915 Force two-norm initial, final = 0.118204 1.78551e-11 Force max component initial, final = 0.110369 1.46305e-11 Final line search alpha, max atom move = 1 1.46305e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 86.03 Neigh | 0.0074871 | 0.0074871 | 0.0074871 | 0.0 | 0.54 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 3.37 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1377 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 20 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 : 1481961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481961 -330.11572 -330.11572 -29.065579 -11.205711 -17.545836 -58.445192 -330.11572 0 1482000 -330.11576 -330.11576 -0.9094908 -3.5362246 -0.74340776 1.5511599 -330.11576 0 1482100 -330.11576 -330.11576 -0.084940408 -0.51537632 -0.1319915 0.3925466 -330.11576 0 1482200 -330.11576 -330.11576 -0.011897477 0.031272815 0.013696247 -0.080661494 -330.11576 0 1482300 -330.11576 -330.11576 -0.013882233 -0.10161853 0.044118539 0.015853292 -330.11576 0 1482395 -330.11576 -330.11576 -0.0026336442 -0.03521412 0.052775213 -0.025462026 -330.11576 0 Loop time of 0.618713 on 1 procs for 434 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.11572289 -330.115761007 -330.115761007 Force two-norm initial, final = 0.0811959 8.66572e-05 Force max component initial, final = 0.0724664 6.54344e-05 Final line search alpha, max atom move = 1 6.54344e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52855 | 0.52855 | 0.52855 | 0.0 | 85.43 Neigh | 0.0059099 | 0.0059099 | 0.0059099 | 0.0 | 0.96 Comm | 0.0093956 | 0.0093956 | 0.0093956 | 0.0 | 1.52 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.06 Other | | 0.0744 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482395 -330.1289 -330.1289 -89.332533 -16.275737 -52.826397 -198.89547 -330.1289 0 1482400 -330.12912 -330.12912 11.195063 -127.79418 73.07391 88.305455 -330.12912 0 1482500 -330.12921 -330.12921 -1.155385 -3.1563722 -0.75341389 0.44363119 -330.12921 0 1482600 -330.12921 -330.12921 1.2583355 1.3243038 1.1136323 1.3370705 -330.12921 0 1482700 -330.12921 -330.12921 0.19725789 0.2147329 0.15966883 0.21737194 -330.12921 0 1482800 -330.12921 -330.12921 0.04100133 -0.0076526366 0.044209551 0.086447076 -330.12921 0 1482900 -330.12921 -330.12921 5.535538e-06 -8.0948583e-06 7.1105107e-06 1.7590962e-05 -330.12921 0 1483000 -330.12921 -330.12921 1.6038837e-06 1.3784144e-05 2.1525261e-05 -3.0497754e-05 -330.12921 0 1483100 -330.12921 -330.12921 6.9204146e-09 6.6899372e-09 1.1145964e-08 2.925343e-09 -330.12921 0 1483175 -330.12921 -330.12921 2.559884e-10 4.8711674e-09 2.1930845e-09 -6.2962867e-09 -330.12921 0 Loop time of 0.844361 on 1 procs for 780 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 = -330.128895142 -330.12920611 -330.12920611 Force two-norm initial, final = 0.266143 2.43868e-11 Force max component initial, final = 0.246605 7.80662e-12 Final line search alpha, max atom move = 1 7.80662e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7504 | 0.7504 | 0.7504 | 0.0 | 88.87 Neigh | 0.020406 | 0.020406 | 0.020406 | 0.0 | 2.42 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 2.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.08 Other | | 0.05552 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483175 -330.15289 -330.15289 -137.16375 2.6332062 -86.667139 -327.45733 -330.15289 0 1483200 -330.15366 -330.15366 0.066382677 -25.965914 -13.208864 39.373927 -330.15366 0 1483300 -330.15371 -330.15371 2.3008517 4.5459469 5.5388129 -3.1822046 -330.15371 0 1483400 -330.15371 -330.15371 1.7489874 1.8419029 3.2550387 0.15002057 -330.15371 0 1483500 -330.15371 -330.15371 1.0971507 0.15713489 0.61768896 2.5166282 -330.15371 0 1483600 -330.15371 -330.15371 0.60962893 0.55274819 0.98992411 0.2862145 -330.15371 0 1483700 -330.15371 -330.15371 -0.02157011 0.054683357 -0.0859428 -0.033450886 -330.15371 0 1483800 -330.15371 -330.15371 -0.048998716 0.063105716 -0.11361523 -0.096486633 -330.15371 0 1483900 -330.15371 -330.15371 -0.0003001327 0.013486428 -0.017508421 0.0031215949 -330.15371 0 1484000 -330.15371 -330.15371 -2.7641205e-06 0.00013372781 2.9465854e-05 -0.00017148603 -330.15371 0 1484100 -330.15371 -330.15371 -2.3467891e-07 -1.7147315e-07 -2.8687293e-07 -2.4569066e-07 -330.15371 0 1484144 -330.15371 -330.15371 8.0822083e-09 4.2866394e-09 1.125556e-08 8.7044257e-09 -330.15371 0 Loop time of 1.12695 on 1 procs for 969 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152885364 -330.15371446 -330.15371446 Force two-norm initial, final = 0.436112 1.93162e-11 Force max component initial, final = 0.405975 1.39529e-11 Final line search alpha, max atom move = 1 1.39529e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9394 | 0.9394 | 0.9394 | 0.0 | 83.36 Neigh | 0.05379 | 0.05379 | 0.05379 | 0.0 | 4.77 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 3.35 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.08 Other | | 0.09491 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1484144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484144 -330.18662 -330.18662 -174.18832 37.623385 -117.37262 -442.81573 -330.18662 0 1484200 -330.1881 -330.1881 1.2452903 7.0032996 -2.3336563 -0.93377255 -330.1881 0 1484300 -330.18814 -330.18814 2.0293515 3.3191701 3.5903696 -0.82148531 -330.18814 0 1484400 -330.18814 -330.18814 0.16649815 -0.036513564 -0.35829846 0.89430646 -330.18814 0 1484500 -330.18814 -330.18814 -0.00044248144 -0.0010519345 -0.00068678622 0.00041127644 -330.18814 0 1484600 -330.18814 -330.18814 -2.2662695e-07 8.3251271e-07 6.4521613e-06 -7.9645549e-06 -330.18814 0 1484700 -330.18814 -330.18814 -8.9278573e-08 -3.2887574e-07 9.660215e-08 -3.5562126e-08 -330.18814 0 1484773 -330.18814 -330.18814 4.2059021e-09 4.843731e-09 3.4489077e-09 4.3250675e-09 -330.18814 0 Loop time of 0.661334 on 1 procs for 629 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 = -330.186617918 -330.188139303 -330.188139303 Force two-norm initial, final = 0.590997 1.5825e-11 Force max component initial, final = 0.548931 6.00309e-12 Final line search alpha, max atom move = 1 6.00309e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56088 | 0.56088 | 0.56088 | 0.0 | 84.81 Neigh | 0.027957 | 0.027957 | 0.027957 | 0.0 | 4.23 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 2.24 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.08 Other | | 0.05705 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1484773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484773 -330.22827 -330.22827 -201.98459 78.729367 -143.74196 -540.94117 -330.22827 0 1484800 -330.23042 -330.23042 -41.26321 -58.787291 -70.712631 5.7102923 -330.23042 0 1484900 -330.23055 -330.23055 -6.5473811 -3.2246091 -11.698814 -4.7187202 -330.23055 0 1485000 -330.23056 -330.23056 0.13804404 0.13337891 0.15212376 0.12862944 -330.23056 0 1485100 -330.23056 -330.23056 -2.0802304e-05 0.001793157 0.001438105 -0.003293669 -330.23056 0 1485200 -330.23056 -330.23056 6.8960101e-08 2.3043639e-07 3.235882e-07 -3.4714429e-07 -330.23056 0 1485300 -330.23056 -330.23056 -1.2475413e-07 -2.8320401e-07 -2.2261181e-08 -6.8797202e-08 -330.23056 0 1485355 -330.23056 -330.23056 -1.4261684e-08 -1.845938e-08 -1.1891529e-08 -1.2434145e-08 -330.23056 0 Loop time of 0.93017 on 1 procs for 582 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 = -330.228265255 -330.230558664 -330.230558664 Force two-norm initial, final = 0.725681 3.13607e-11 Force max component initial, final = 0.670475 2.28723e-11 Final line search alpha, max atom move = 1 2.28723e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78459 | 0.78459 | 0.78459 | 0.0 | 84.35 Neigh | 0.058219 | 0.058219 | 0.058219 | 0.0 | 6.26 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 2.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.07 Other | | 0.06759 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1485355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485355 -330.27502 -330.27502 -222.62103 112.29858 -166.70023 -613.46144 -330.27502 0 1485400 -330.27787 -330.27787 -4.493182 -25.813723 5.9408836 6.3932931 -330.27787 0 1485500 -330.27802 -330.27802 8.3293238 8.8141274 13.401158 2.7726854 -330.27802 0 1485600 -330.27803 -330.27803 0.15017886 0.75409042 -0.2467081 -0.056845728 -330.27803 0 1485700 -330.27803 -330.27803 -0.016384456 0.12423557 -0.29298099 0.11959205 -330.27803 0 1485800 -330.27803 -330.27803 -0.0056536945 -0.054828954 0.002802812 0.035065058 -330.27803 0 1485853 -330.27803 -330.27803 -0.0023860349 0.011398861 -0.004325727 -0.014231239 -330.27803 0 Loop time of 0.53314 on 1 procs for 498 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275023919 -330.278029128 -330.278029128 Force two-norm initial, final = 0.827789 2.41981e-05 Force max component initial, final = 0.760234 1.76388e-05 Final line search alpha, max atom move = 1 1.76388e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44709 | 0.44709 | 0.44709 | 0.0 | 83.86 Neigh | 0.038978 | 0.038978 | 0.038978 | 0.0 | 7.31 Comm | 0.013044 | 0.013044 | 0.013044 | 0.0 | 2.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.09 Other | | 0.0335 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485853 -330.323 -330.323 -233.31967 130.64776 -186.23085 -644.37593 -330.323 0 1485900 -330.32633 -330.32633 -16.432742 44.412835 -36.998185 -56.712876 -330.32633 0 1486000 -330.32643 -330.32643 -0.16973673 0.057807915 -0.096879391 -0.47013872 -330.32643 0 1486100 -330.32643 -330.32643 0.87487018 -0.87060501 2.4956488 0.99956675 -330.32643 0 1486200 -330.32643 -330.32643 -0.024776676 -0.10665551 -0.010346632 0.042672109 -330.32643 0 1486300 -330.32643 -330.32643 0.0023267368 0.00081213068 0.0043618166 0.0018062631 -330.32643 0 1486400 -330.32643 -330.32643 0.00014279817 0.00027394053 6.6739625e-05 8.7714343e-05 -330.32643 0 1486500 -330.32643 -330.32643 2.1438427e-06 2.2017446e-06 4.5557798e-06 -3.2599643e-07 -330.32643 0 1486564 -330.32643 -330.32643 2.4659632e-10 -4.5927741e-08 -7.8717905e-08 1.2538543e-07 -330.32643 0 Loop time of 1.03541 on 1 procs for 711 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322999255 -330.326429909 -330.326429909 Force two-norm initial, final = 0.875658 1.11075e-09 Force max component initial, final = 0.7984 3.12214e-10 Final line search alpha, max atom move = 1 3.12214e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86882 | 0.86882 | 0.86882 | 0.0 | 83.91 Neigh | 0.035002 | 0.035002 | 0.035002 | 0.0 | 3.38 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 2.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.1086 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1486564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486564 -330.36682 -330.36682 -225.00089 136.27863 -198.88129 -612.4 -330.36682 0 1486600 -330.36981 -330.36981 -16.392416 -1.4607598 -33.885391 -13.831098 -330.36981 0 1486700 -330.3701 -330.3701 -1.4574589 -4.3796655 -3.1663285 3.1736171 -330.3701 0 1486800 -330.3701 -330.3701 0.79466771 1.3125892 0.23730541 0.8341085 -330.3701 0 1486900 -330.3701 -330.3701 0.62191684 0.25995308 1.8154383 -0.20964085 -330.3701 0 1487000 -330.3701 -330.3701 0.052897335 0.055316908 0.040152922 0.063222176 -330.3701 0 1487100 -330.3701 -330.3701 0.012958574 0.025450642 0.00051103134 0.01291405 -330.3701 0 1487135 -330.3701 -330.3701 -0.0019780426 -0.0017072284 -0.0008490302 -0.0033778693 -330.3701 0 Loop time of 0.6653 on 1 procs for 571 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 = -330.366817586 -330.370101514 -330.370101514 Force two-norm initial, final = 0.843104 5.52401e-06 Force max component initial, final = 0.758636 4.18525e-06 Final line search alpha, max atom move = 1 4.18525e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56978 | 0.56978 | 0.56978 | 0.0 | 85.64 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 4.25 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 2.12 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.05252 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1487135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487135 -330.39935 -330.39935 -186.27752 134.1747 -198.31266 -494.69458 -330.39935 0 1487200 -330.40165 -330.40165 10.421792 8.1389918 10.258513 12.867871 -330.40165 0 1487300 -330.40172 -330.40172 0.29343129 1.7382391 -0.066084059 -0.79186119 -330.40172 0 1487400 -330.40172 -330.40172 -1.3087611 -0.26918905 -1.9095901 -1.7475042 -330.40172 0 1487500 -330.40172 -330.40172 0.057095188 0.013803401 0.021068449 0.13641371 -330.40172 0 1487600 -330.40172 -330.40172 0.1105344 0.10246916 0.13817171 0.090962344 -330.40172 0 1487700 -330.40172 -330.40172 0.19906692 0.33593339 0.1241772 0.13709018 -330.40172 0 1487800 -330.40172 -330.40172 0.021653857 -0.022693842 0.053715608 0.033939807 -330.40172 0 1487900 -330.40172 -330.40172 -0.000487583 -0.0070742113 -0.0018429744 0.0074544368 -330.40172 0 1488000 -330.40172 -330.40172 -8.9775443e-05 -0.00017316705 -8.510987e-05 -1.1049411e-05 -330.40172 0 1488100 -330.40172 -330.40172 -9.7034813e-07 -1.0778644e-06 -8.9795361e-07 -9.3522641e-07 -330.40172 0 1488200 -330.40172 -330.40172 2.625242e-08 4.0289354e-08 2.5271294e-08 1.3196614e-08 -330.40172 0 1488216 -330.40172 -330.40172 -1.6225148e-09 6.7953686e-10 -6.9730848e-09 1.4260034e-09 -330.40172 0 Loop time of 1.2153 on 1 procs for 1081 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399349049 -330.401718992 -330.401718992 Force two-norm initial, final = 0.703569 1.21875e-11 Force max component initial, final = 0.61271 8.63665e-12 Final line search alpha, max atom move = 1 8.63665e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97122 | 0.97122 | 0.97122 | 0.0 | 79.92 Neigh | 0.088982 | 0.088982 | 0.088982 | 0.0 | 7.32 Comm | 0.044771 | 0.044771 | 0.044771 | 0.0 | 3.68 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.10 Other | | 0.109 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 79 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 : 1488216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488216 -330.41248 -330.41248 -101.06483 132.21546 -175.47447 -259.93549 -330.41248 0 1488300 -330.41334 -330.41334 -7.5983351 -16.900842 2.1049624 -7.9991253 -330.41334 0 1488400 -330.41335 -330.41335 0.20726674 -1.6250121 -1.4548836 3.7016958 -330.41335 0 1488500 -330.41335 -330.41335 -0.28907863 -2.106689 0.33649363 0.90295945 -330.41335 0 1488600 -330.41335 -330.41335 0.062414923 0.068876022 0.07188585 0.046482898 -330.41335 0 Loop time of 0.511427 on 1 procs for 384 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412484658 -330.413350342 -330.413350342 Force two-norm initial, final = 0.433779 0.000184924 Force max component initial, final = 0.321895 8.90292e-05 Final line search alpha, max atom move = 1 8.90292e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39473 | 0.39473 | 0.39473 | 0.0 | 77.18 Neigh | 0.061807 | 0.061807 | 0.061807 | 0.0 | 12.09 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 4.60 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.08 Other | | 0.03092 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488600 -330.39925 -330.39925 65.14455 160.90479 -124.91407 159.44293 -330.39925 0 1488700 -330.39971 -330.39971 -7.5133267 -4.6669523 -9.3453028 -8.527725 -330.39971 0 1488800 -330.39972 -330.39972 -0.70657998 -1.2501909 -0.33978606 -0.52976298 -330.39972 0 1488900 -330.39972 -330.39972 0.080587772 0.031355824 0.20717972 0.0032277734 -330.39972 0 1489000 -330.39972 -330.39972 0.00063060444 -0.0026865641 -0.00059557362 0.005173951 -330.39972 0 1489100 -330.39972 -330.39972 0.0016365527 0.001968131 0.0016550591 0.0012864678 -330.39972 0 1489200 -330.39972 -330.39972 1.1706771e-06 1.7457577e-06 1.894743e-06 -1.2846949e-07 -330.39972 0 1489300 -330.39972 -330.39972 -3.2779414e-08 -1.1934681e-08 -4.0714945e-08 -4.5688615e-08 -330.39972 0 1489348 -330.39972 -330.39972 4.4452714e-09 6.2810995e-09 1.5499818e-09 5.504733e-09 -330.39972 0 Loop time of 0.810429 on 1 procs for 748 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399251978 -330.399720848 -330.399720848 Force two-norm initial, final = 0.329703 1.37457e-11 Force max component initial, final = 0.19924 7.77674e-12 Final line search alpha, max atom move = 1 7.77674e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70086 | 0.70086 | 0.70086 | 0.0 | 86.48 Neigh | 0.016024 | 0.016024 | 0.016024 | 0.0 | 1.98 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 2.18 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.09 Other | | 0.075 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1489348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489348 -330.35554 -330.35554 298.87104 223.84785 -66.234636 738.99991 -330.35554 0 1489400 -330.35964 -330.35964 -74.314501 -103.06777 -26.393196 -93.482541 -330.35964 0 1489500 -330.35974 -330.35974 0.4345454 0.33038876 0.48196 0.49128744 -330.35974 0 1489600 -330.35974 -330.35974 0.44488007 0.48185762 0.4297727 0.42300989 -330.35974 0 1489700 -330.35974 -330.35974 0.0063279132 1.8359797 -2.7568562 0.93986017 -330.35974 0 1489800 -330.35974 -330.35974 -0.0046629505 0.062132206 -0.19021083 0.11408977 -330.35974 0 1489900 -330.35974 -330.35974 -0.0094536128 -0.0072822762 -0.013122315 -0.0079562475 -330.35974 0 1490000 -330.35974 -330.35974 -0.014762048 -0.019080759 -0.0034333783 -0.021772008 -330.35974 0 1490056 -330.35974 -330.35974 9.495611e-05 0.002045089 -0.0046579879 0.0028977672 -330.35974 0 Loop time of 1.22282 on 1 procs for 708 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355536224 -330.35974199 -330.35974199 Force two-norm initial, final = 0.994785 7.27422e-06 Force max component initial, final = 0.915112 5.77035e-06 Final line search alpha, max atom move = 1 5.77035e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 82.61 Neigh | 0.040506 | 0.040506 | 0.040506 | 0.0 | 3.31 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 1.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1481 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1490056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490056 -330.28909 -330.28909 420.84092 198.9965 -18.112074 1081.6383 -330.28909 0 1490100 -330.29704 -330.29704 2.3054309 59.616093 25.161819 -77.861619 -330.29704 0 1490200 -330.29728 -330.29728 3.0532379 -0.028445759 3.627522 5.5606374 -330.29728 0 1490300 -330.29728 -330.29728 0.46158104 -1.9967869 1.2099138 2.1716162 -330.29728 0 1490400 -330.29729 -330.29729 -0.38682002 -0.74949498 0.91215321 -1.3231183 -330.29729 0 1490500 -330.29729 -330.29729 0.086437944 -0.22430271 0.31744961 0.16616693 -330.29729 0 1490600 -330.29729 -330.29729 0.068254878 0.037049614 0.019260462 0.14845456 -330.29729 0 1490700 -330.29729 -330.29729 0.014475997 -0.00024701824 0.003070311 0.040604697 -330.29729 0 1490800 -330.29729 -330.29729 0.035371788 0.020711154 0.056093465 0.029310745 -330.29729 0 1490900 -330.29729 -330.29729 9.6914013e-05 0.00012383772 8.6946099e-05 7.9958215e-05 -330.29729 0 1490988 -330.29729 -330.29729 4.1185551e-07 3.3547369e-06 -4.2705749e-06 2.1514045e-06 -330.29729 0 Loop time of 1.06632 on 1 procs for 932 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289094866 -330.297285464 -330.297285464 Force two-norm initial, final = 1.41463 1.01538e-08 Force max component initial, final = 1.3397 5.29163e-09 Final line search alpha, max atom move = 1 5.29163e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83824 | 0.83824 | 0.83824 | 0.0 | 78.61 Neigh | 0.11519 | 0.11519 | 0.11519 | 0.0 | 10.80 Comm | 0.03951 | 0.03951 | 0.03951 | 0.0 | 3.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.08 Other | | 0.07233 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1490988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490988 -330.20959 -330.20959 464.49516 130.91466 16.44717 1246.1236 -330.20959 0 1491000 -330.21875 -330.21875 -22.866648 -27.495037 -41.596 0.49109404 -330.21875 0 1491100 -330.21993 -330.21993 -9.1015359 -9.2076934 -11.688866 -6.4080479 -330.21993 0 1491200 -330.21997 -330.21997 -3.4737087 -3.5555561 -1.3765006 -5.4890695 -330.21997 0 1491300 -330.21997 -330.21997 -0.087507664 -0.54755335 0.25978882 0.025241537 -330.21997 0 1491400 -330.21997 -330.21997 -0.16927359 -0.36295726 -0.051078544 -0.093784958 -330.21997 0 1491500 -330.21997 -330.21997 -0.12064588 -0.23646914 -0.23095307 0.10548457 -330.21997 0 1491600 -330.21997 -330.21997 -0.023603349 -0.044425626 -0.065908404 0.039523984 -330.21997 0 1491674 -330.21997 -330.21997 -0.0017052605 -0.0017305525 0.00095768276 -0.0043429119 -330.21997 0 Loop time of 1.14965 on 1 procs for 686 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.209587969 -330.219972876 -330.219972876 Force two-norm initial, final = 1.61298 8.74322e-06 Force max component initial, final = 1.54389 5.37936e-06 Final line search alpha, max atom move = 1 5.37936e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90622 | 0.90622 | 0.90622 | 0.0 | 78.83 Neigh | 0.072324 | 0.072324 | 0.072324 | 0.0 | 6.29 Comm | 0.060419 | 0.060419 | 0.060419 | 0.0 | 5.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.1098 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491674 -330.1243 -330.1243 465.60256 56.9145 35.56823 1304.325 -330.1243 0 1491700 -330.13465 -330.13465 58.650704 8.6949414 207.34611 -40.088939 -330.13465 0 1491800 -330.13529 -330.13529 -10.184963 -15.896703 -3.420269 -11.237916 -330.13529 0 1491900 -330.13529 -330.13529 0.44398717 0.10509109 0.63209686 0.59477357 -330.13529 0 1492000 -330.1353 -330.1353 -0.030950038 -0.29723812 -0.042523711 0.24691172 -330.1353 0 1492100 -330.1353 -330.1353 0.0032824178 -0.0053352726 0.021911712 -0.0067291862 -330.1353 0 1492161 -330.1353 -330.1353 -0.0011283515 -0.0014156472 -0.00094887976 -0.0010205275 -330.1353 0 Loop time of 0.909958 on 1 procs for 487 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.124303 -330.135295092 -330.135295092 Force two-norm initial, final = 1.68112 2.46525e-06 Force max component initial, final = 1.61652 1.75551e-06 Final line search alpha, max atom move = 1 1.75551e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69613 | 0.69613 | 0.69613 | 0.0 | 76.50 Neigh | 0.079981 | 0.079981 | 0.079981 | 0.0 | 8.79 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 1.64 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.06 Other | | 0.1183 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 1492161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492161 -330.03897 -330.03897 447.266 0.85420641 45.766911 1295.1769 -330.03897 0 1492200 -330.04906 -330.04906 5.4144748 5.9448137 12.312735 -2.0141244 -330.04906 0 1492300 -330.04946 -330.04946 3.2319269 0.065156506 6.3909803 3.2396439 -330.04946 0 1492400 -330.04947 -330.04947 0.1088963 -0.068832098 -0.14588834 0.54140934 -330.04947 0 1492500 -330.04947 -330.04947 0.37513762 0.59401727 0.05750301 0.47389258 -330.04947 0 1492600 -330.04947 -330.04947 -0.026459631 -0.11289065 0.0015320431 0.031979709 -330.04947 0 1492670 -330.04947 -330.04947 -0.0050752512 0.023205883 -0.00063958845 -0.037792048 -330.04947 0 Loop time of 1.00119 on 1 procs for 509 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.038968138 -330.049471153 -330.049471153 Force two-norm initial, final = 1.66709 6.01688e-05 Force max component initial, final = 1.60572 4.68432e-05 Final line search alpha, max atom move = 1 4.68432e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79019 | 0.79019 | 0.79019 | 0.0 | 78.93 Neigh | 0.075213 | 0.075213 | 0.075213 | 0.0 | 7.51 Comm | 0.032305 | 0.032305 | 0.032305 | 0.0 | 3.23 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.1028 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492670 -329.95819 -329.95819 421.33571 -26.512342 52.283369 1238.2361 -329.95819 0 1492700 -329.96712 -329.96712 22.910768 20.763568 20.822829 27.145908 -329.96712 0 1492800 -329.96751 -329.96751 15.670602 16.154607 15.148139 15.709058 -329.96751 0 1492900 -329.96752 -329.96752 0.58999008 1.0840392 0.51924176 0.16668924 -329.96752 0 1493000 -329.96752 -329.96752 0.24175888 0.51822422 0.17526118 0.03179124 -329.96752 0 1493100 -329.96752 -329.96752 0.30496393 -0.02736583 0.5594217 0.38283594 -329.96752 0 1493200 -329.96752 -329.96752 0.28468086 0.094916359 0.54221713 0.21690909 -329.96752 0 1493300 -329.96752 -329.96752 0.047154335 0.050537008 0.050922527 0.040003469 -329.96752 0 1493400 -329.96752 -329.96752 0.0069699478 0.09279476 -0.068163264 -0.0037216523 -329.96752 0 1493500 -329.96752 -329.96752 0.0025282788 0.00057922225 -0.00013158616 0.0071372004 -329.96752 0 1493539 -329.96752 -329.96752 0.0022987401 0.00041343923 -0.0001902608 0.0066730418 -329.96752 0 Loop time of 1.10654 on 1 procs for 869 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958192164 -329.967518246 -329.967518246 Force two-norm initial, final = 1.59317 8.39861e-06 Force max component initial, final = 1.53565 8.27428e-06 Final line search alpha, max atom move = 1 8.27428e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88243 | 0.88243 | 0.88243 | 0.0 | 79.75 Neigh | 0.072933 | 0.072933 | 0.072933 | 0.0 | 6.59 Comm | 0.037635 | 0.037635 | 0.037635 | 0.0 | 3.40 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.09 Other | | 0.1123 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1493539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493539 -329.88544 -329.88544 385.99104 -35.583988 53.430748 1140.1264 -329.88544 0 1493600 -329.89306 -329.89306 -10.958771 -13.989303 21.747677 -40.634688 -329.89306 0 1493700 -329.89316 -329.89316 1.6226751 0.71522056 2.4139918 1.738813 -329.89316 0 1493800 -329.89316 -329.89316 -0.15315194 -0.94575178 0.63514126 -0.1488453 -329.89316 0 1493900 -329.89316 -329.89316 -0.049654562 -0.42844213 -0.68107905 0.96055749 -329.89316 0 1494000 -329.89316 -329.89316 0.090712597 0.073089701 0.13314391 0.065904178 -329.89316 0 1494100 -329.89316 -329.89316 -0.00032635101 0.00019029972 0.00027982291 -0.0014491757 -329.89316 0 1494200 -329.89316 -329.89316 -0.00014288963 -0.00061997914 0.00035060681 -0.00015929657 -329.89316 0 1494300 -329.89316 -329.89316 3.0327248e-07 3.0050653e-07 2.868475e-07 3.224634e-07 -329.89316 0 1494378 -329.89316 -329.89316 -1.7704145e-09 -4.5580919e-09 4.8731651e-10 -1.2404682e-09 -329.89316 0 Loop time of 1.30603 on 1 procs for 839 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885442273 -329.893157386 -329.893157386 Force two-norm initial, final = 1.46642 9.44951e-12 Force max component initial, final = 1.41444 5.6576e-12 Final line search alpha, max atom move = 1 5.6576e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 84.07 Neigh | 0.035588 | 0.035588 | 0.035588 | 0.0 | 2.72 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 2.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.07 Other | | 0.1343 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1494378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494378 -329.82256 -329.82256 334.82584 -46.291576 45.445701 1005.3234 -329.82256 0 1494400 -329.82807 -329.82807 135.84568 184.19269 42.838045 180.50631 -329.82807 0 1494500 -329.82844 -329.82844 9.3957168 12.151604 19.807225 -3.7716786 -329.82844 0 1494600 -329.82844 -329.82844 -0.092751213 -0.013558532 -0.053268959 -0.21142615 -329.82844 0 1494700 -329.82844 -329.82844 0.018339755 -0.032366889 0.051557156 0.035828997 -329.82844 0 1494800 -329.82844 -329.82844 -0.001089851 -0.0014749396 -0.00082306565 -0.00097154771 -329.82844 0 1494819 -329.82844 -329.82844 0.00023914392 0.00021943615 0.00012540212 0.0003725935 -329.82844 0 Loop time of 0.468989 on 1 procs for 441 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 = -329.822555765 -329.828441354 -329.828441354 Force two-norm initial, final = 1.29285 7.70439e-07 Force max component initial, final = 1.2476 4.62328e-07 Final line search alpha, max atom move = 1 4.62328e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35441 | 0.35441 | 0.35441 | 0.0 | 75.57 Neigh | 0.050071 | 0.050071 | 0.050071 | 0.0 | 10.68 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 5.46 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.11 Other | | 0.0383 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1494819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494819 -329.76979 -329.76979 272.59691 -60.211093 31.66594 846.33587 -329.76979 0 1494900 -329.77387 -329.77387 -9.010787 -9.1439511 -6.4872255 -11.401184 -329.77387 0 1495000 -329.7739 -329.7739 8.8588147 12.791149 11.202288 2.5830072 -329.7739 0 1495100 -329.77391 -329.77391 -0.91670248 -1.2742038 0.37734659 -1.8532502 -329.77391 0 1495200 -329.77391 -329.77391 -0.002004973 0.039778421 -0.012666239 -0.033127101 -329.77391 0 1495300 -329.77391 -329.77391 7.8489043e-05 0.00022186467 5.7236245e-05 -4.3633781e-05 -329.77391 0 1495336 -329.77391 -329.77391 -3.1617479e-05 0.0001290496 0.00014107359 -0.00036497564 -329.77391 0 Loop time of 0.936425 on 1 procs for 517 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 = -329.769785857 -329.77390525 -329.77390525 Force two-norm initial, final = 1.08913 6.46541e-07 Force max component initial, final = 1.05059 4.5301e-07 Final line search alpha, max atom move = 1 4.5301e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69844 | 0.69844 | 0.69844 | 0.0 | 74.59 Neigh | 0.085958 | 0.085958 | 0.085958 | 0.0 | 9.18 Comm | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.69 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.06 Other | | 0.1356 | | | 14.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1495336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495336 -329.7268 -329.7268 211.86106 -62.253984 19.141738 678.69544 -329.7268 0 1495400 -329.7294 -329.7294 3.0665201 -4.1675166 10.08294 3.2841371 -329.7294 0 1495500 -329.72944 -329.72944 -0.44636628 -1.7487588 -0.46780345 0.87746338 -329.72944 0 1495600 -329.72944 -329.72944 0.15058282 0.33947131 -0.38923595 0.5015131 -329.72944 0 1495700 -329.72944 -329.72944 -0.013394173 -0.068424885 -0.0027014497 0.030943817 -329.72944 0 1495800 -329.72944 -329.72944 0.077796213 0.074466223 0.084914454 0.074007963 -329.72944 0 1495900 -329.72944 -329.72944 0.033636915 0.0054129897 0.044163039 0.051334717 -329.72944 0 1496000 -329.72944 -329.72944 0.015553938 0.02018963 0.012915714 0.013556471 -329.72944 0 1496100 -329.72944 -329.72944 -2.3549909e-05 0.00067034681 -0.00092577294 0.00018477641 -329.72944 0 1496120 -329.72944 -329.72944 -7.0190585e-06 -0.00083277407 0.00054960769 0.00026210921 -329.72944 0 Loop time of 1.38915 on 1 procs for 784 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.726800504 -329.729436832 -329.729436832 Force two-norm initial, final = 0.874359 1.50858e-06 Force max component initial, final = 0.842687 1.03429e-06 Final line search alpha, max atom move = 1 1.03429e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1083 | 1.1083 | 1.1083 | 0.0 | 79.78 Neigh | 0.029119 | 0.029119 | 0.029119 | 0.0 | 2.10 Comm | 0.038157 | 0.038157 | 0.038157 | 0.0 | 2.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.07 Other | | 0.2125 | | | 15.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1496120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496120 -329.69355 -329.69355 160.18684 -42.432745 10.751742 512.24151 -329.69355 0 1496200 -329.69503 -329.69503 15.790689 30.942382 -5.9472533 22.376939 -329.69503 0 1496300 -329.69505 -329.69505 -0.067472445 -0.34651787 0.14027352 0.003827013 -329.69505 0 1496400 -329.69505 -329.69505 -0.39251198 -0.21155506 -0.46634882 -0.49963205 -329.69505 0 1496500 -329.69505 -329.69505 0.00084355388 0.00076428301 0.0010077089 0.0007586697 -329.69505 0 1496600 -329.69505 -329.69505 0.00029075407 0.0003567706 0.00027814822 0.0002373434 -329.69505 0 1496700 -329.69505 -329.69505 8.277662e-09 -1.0643703e-08 4.9550047e-08 -1.4073358e-08 -329.69505 0 Loop time of 0.745563 on 1 procs for 580 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.69354541 -329.695053561 -329.695053561 Force two-norm initial, final = 0.65938 7.01463e-10 Force max component initial, final = 0.636128 2.22195e-10 Final line search alpha, max atom move = 1 2.22195e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56799 | 0.56799 | 0.56799 | 0.0 | 76.18 Neigh | 0.073483 | 0.073483 | 0.073483 | 0.0 | 9.86 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 4.31 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.07123 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1496700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496700 -329.6705 -329.6705 115.21381 -8.5101544 5.6818927 348.4697 -329.6705 0 1496800 -329.67121 -329.67121 -4.0580568 -3.6239515 -6.5092749 -2.0409442 -329.67121 0 1496900 -329.67121 -329.67121 -0.090227271 -0.1979636 -0.092994015 0.020275799 -329.67121 0 1497000 -329.67121 -329.67121 -0.00040660375 0.00065250907 -0.0068739301 0.0050016098 -329.67121 0 1497100 -329.67121 -329.67121 -0.0006679377 -0.00054855228 -0.0005320125 -0.00092324833 -329.67121 0 1497200 -329.67121 -329.67121 -8.1708993e-09 1.5745346e-07 4.9212653e-08 -2.3117881e-07 -329.67121 0 1497276 -329.67121 -329.67121 -4.6140102e-10 1.8824506e-09 -4.8595036e-09 1.59285e-09 -329.67121 0 Loop time of 0.799441 on 1 procs for 576 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.670499047 -329.671209846 -329.671209846 Force two-norm initial, final = 0.447419 1.09431e-11 Force max component initial, final = 0.432808 6.03631e-12 Final line search alpha, max atom move = 1 6.03631e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70607 | 0.70607 | 0.70607 | 0.0 | 88.32 Neigh | 0.018769 | 0.018769 | 0.018769 | 0.0 | 2.35 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.47 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.07 Other | | 0.04618 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1497276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497276 -329.6584 -329.6584 65.267509 11.882955 2.1776853 181.74189 -329.6584 0 1497300 -329.65859 -329.65859 -2.4636265 1.2621758 -4.7537462 -3.8993089 -329.65859 0 1497400 -329.6586 -329.6586 2.1798569 3.5065752 1.6816955 1.3512998 -329.6586 0 1497500 -329.6586 -329.6586 1.4165016 0.58028234 1.7363499 1.9328724 -329.6586 0 1497600 -329.6586 -329.6586 -0.021687575 0.0091838393 -0.060807867 -0.013438698 -329.6586 0 1497700 -329.6586 -329.6586 -0.00038556775 0.010157324 -0.017726692 0.0064126641 -329.6586 0 1497800 -329.6586 -329.6586 1.3139415e-05 -0.0002024885 0.00043418109 -0.00019227434 -329.6586 0 1497900 -329.6586 -329.6586 8.6859052e-07 -8.3975987e-05 -9.3234716e-05 0.00017981647 -329.6586 0 1497971 -329.6586 -329.6586 -1.9462759e-06 1.1429438e-05 -3.2087892e-05 1.4819626e-05 -329.6586 0 Loop time of 0.923092 on 1 procs for 695 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658397044 -329.658603831 -329.658603831 Force two-norm initial, final = 0.234197 4.63862e-08 Force max component initial, final = 0.225751 3.9861e-08 Final line search alpha, max atom move = 1 3.9861e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82828 | 0.82828 | 0.82828 | 0.0 | 89.73 Neigh | 0.011241 | 0.011241 | 0.011241 | 0.0 | 1.22 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 1.80 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.06618 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1497971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497971 -329.65768 -329.65768 3.8383793 2.2078006 -0.55973924 9.8670765 -329.65768 0 1498000 -329.6577 -329.6577 -3.9144603 -3.2467682 -4.6578749 -3.838738 -329.6577 0 1498100 -329.6577 -329.6577 0.43210567 0.51886078 0.3823868 0.39506941 -329.6577 0 1498200 -329.6577 -329.6577 0.047177886 -0.17959499 -0.50056988 0.82169853 -329.6577 0 1498300 -329.6577 -329.6577 -0.13808389 -0.10509357 -0.15010616 -0.15905194 -329.6577 0 1498322 -329.6577 -329.6577 -0.038157573 0.0097369012 -0.13811659 0.013906973 -329.6577 0 Loop time of 0.28799 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.657681479 -329.657695802 -329.657695802 Force two-norm initial, final = 0.0202547 0.000182452 Force max component initial, final = 0.0122571 0.000171573 Final line search alpha, max atom move = 1 0.000171573 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24466 | 0.24466 | 0.24466 | 0.0 | 84.95 Neigh | 0.0052106 | 0.0052106 | 0.0052106 | 0.0 | 1.81 Comm | 0.0087419 | 0.0087419 | 0.0087419 | 0.0 | 3.04 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.13 Other | | 0.02894 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 14 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 : 1498322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498322 -329.66834 -329.66834 -57.03949 -11.041401 -2.973363 -157.10371 -329.66834 0 1498400 -329.6685 -329.6685 1.5478343 2.8821063 2.3627698 -0.60137316 -329.6685 0 1498500 -329.6685 -329.6685 0.39005289 0.49036533 0.26218582 0.41760751 -329.6685 0 1498600 -329.6685 -329.6685 0.24334607 0.14949277 0.50751085 0.073034573 -329.6685 0 1498700 -329.6685 -329.6685 -0.0082795927 0.019080072 -0.020492756 -0.023426094 -329.6685 0 1498800 -329.6685 -329.6685 0.0031976694 0.010213935 -0.0010883883 0.00046746106 -329.6685 0 1498900 -329.6685 -329.6685 0.00091277749 0.0010805575 0.00065689209 0.0010008829 -329.6685 0 1499000 -329.6685 -329.6685 -5.0354699e-07 -1.0480872e-05 -3.9814883e-07 9.3683802e-06 -329.6685 0 1499062 -329.6685 -329.6685 2.9617109e-07 2.8177513e-07 3.3732734e-07 2.6941081e-07 -329.6685 0 Loop time of 0.71773 on 1 procs for 740 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.668343341 -329.668504098 -329.668504098 Force two-norm initial, final = 0.202537 7.94023e-10 Force max component initial, final = 0.195159 4.19011e-10 Final line search alpha, max atom move = 1 4.19011e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61111 | 0.61111 | 0.61111 | 0.0 | 85.14 Neigh | 0.010137 | 0.010137 | 0.010137 | 0.0 | 1.41 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 5.32 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.05743 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1499062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499062 -329.69 -329.69 -103.69958 3.3621468 -5.0209974 -309.4399 -329.69 0 1499100 -329.69058 -329.69058 3.452961 -8.2221211 30.44922 -11.868216 -329.69058 0 1499200 -329.6906 -329.6906 -0.36679485 -1.4858144 -2.2812505 2.6666803 -329.6906 0 1499300 -329.6906 -329.6906 -0.029210152 -0.061057232 -0.61786598 0.59129276 -329.6906 0 1499400 -329.6906 -329.6906 -0.2060547 0.13237452 -0.31826208 -0.43227653 -329.6906 0 1499500 -329.6906 -329.6906 -0.00081613957 -0.0098901054 0.003549 0.0038926867 -329.6906 0 1499600 -329.6906 -329.6906 -0.0024372573 -0.0030173626 -0.0010652397 -0.0032291697 -329.6906 0 1499700 -329.6906 -329.6906 -8.6679566e-05 -7.6786351e-05 -4.8060558e-05 -0.00013519179 -329.6906 0 1499800 -329.6906 -329.6906 3.8102746e-07 3.6719302e-07 3.2218724e-07 4.5370213e-07 -329.6906 0 1499844 -329.6906 -329.6906 -9.7903015e-10 -7.5505276e-09 -1.881577e-09 6.4950142e-09 -329.6906 0 Loop time of 0.632276 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 = -329.69000091 -329.690601034 -329.690601034 Force two-norm initial, final = 0.397351 2.3831e-11 Force max component initial, final = 0.384375 9.37797e-12 Final line search alpha, max atom move = 1 9.37797e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51869 | 0.51869 | 0.51869 | 0.0 | 82.04 Neigh | 0.032644 | 0.032644 | 0.032644 | 0.0 | 5.16 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 3.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.0601 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1499844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499844 -329.722 -329.722 -141.36933 34.819614 -7.9896903 -450.93791 -329.722 0 1499900 -329.72327 -329.72327 4.479036 73.448145 -29.10287 -30.908167 -329.72327 0 1500000 -329.72329 -329.72329 -3.7296224 -3.1928654 -3.0996123 -4.8963893 -329.72329 0 1500100 -329.7233 -329.7233 -0.23606774 0.35946953 -0.95039368 -0.11727907 -329.7233 0 1500200 -329.7233 -329.7233 0.6230272 0.76412226 0.50298307 0.60197628 -329.7233 0 1500300 -329.7233 -329.7233 0.058451475 -0.016342749 0.060975838 0.13072133 -329.7233 0 1500400 -329.7233 -329.7233 -0.0037790016 -0.013161822 -0.0016748322 0.0034996493 -329.7233 0 1500500 -329.7233 -329.7233 -2.4532742e-05 -2.6768897e-05 0.0004124412 -0.00045927053 -329.7233 0 1500600 -329.7233 -329.7233 -5.0610815e-07 1.3569436e-05 -1.6033584e-06 -1.3484402e-05 -329.7233 0 1500700 -329.7233 -329.7233 4.7786813e-09 1.2376278e-08 1.8118093e-09 1.4795691e-10 -329.7233 0 1500712 -329.7233 -329.7233 5.4800665e-10 8.1523247e-10 4.6545202e-10 3.6333546e-10 -329.7233 0 Loop time of 1.0958 on 1 procs for 868 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722001797 -329.723295348 -329.723295348 Force two-norm initial, final = 0.580476 2.67984e-12 Force max component initial, final = 0.560086 1.01237e-12 Final line search alpha, max atom move = 1 1.01237e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8953 | 0.8953 | 0.8953 | 0.0 | 81.70 Neigh | 0.028819 | 0.028819 | 0.028819 | 0.0 | 2.63 Comm | 0.052293 | 0.052293 | 0.052293 | 0.0 | 4.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1184 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1500712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500712 -329.76389 -329.76389 -183.60353 54.325157 -13.702466 -591.4333 -329.76389 0 1500800 -329.76614 -329.76614 3.2052546 -11.987647 12.318182 9.2852285 -329.76614 0 1500900 -329.76616 -329.76616 -0.80535078 -2.0183733 -0.67816588 0.28048679 -329.76616 0 1501000 -329.76616 -329.76616 -0.82945279 -1.9878003 -0.016484618 -0.48407349 -329.76616 0 1501100 -329.76616 -329.76616 -0.072556898 -0.03376665 -0.066906371 -0.11699767 -329.76616 0 1501200 -329.76616 -329.76616 0.018439066 0.032635895 0.029071912 -0.0063906096 -329.76616 0 1501222 -329.76616 -329.76616 -0.00086930738 0.0012930179 -0.0031331353 -0.00076780482 -329.76616 0 Loop time of 0.498812 on 1 procs for 510 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 = -329.763887669 -329.76616132 -329.76616132 Force two-norm initial, final = 0.762054 6.10641e-06 Force max component initial, final = 0.734492 3.89035e-06 Final line search alpha, max atom move = 1 3.89035e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38407 | 0.38407 | 0.38407 | 0.0 | 77.00 Neigh | 0.052812 | 0.052812 | 0.052812 | 0.0 | 10.59 Comm | 0.013338 | 0.013338 | 0.013338 | 0.0 | 2.67 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.048 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1501222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501222 -329.81578 -329.81578 -235.82264 50.594358 -23.699411 -734.36287 -329.81578 0 1501300 -329.81932 -329.81932 -2.084091 -0.68852209 -0.97268645 -4.5910646 -329.81932 0 1501400 -329.81937 -329.81937 -3.5075892 -2.849519 -2.3136913 -5.3595572 -329.81937 0 1501500 -329.81937 -329.81937 -0.67224889 0.28764607 -0.3440468 -1.9603459 -329.81937 0 1501600 -329.81937 -329.81937 0.19708254 1.0316183 -0.16195169 -0.27841898 -329.81937 0 1501700 -329.81937 -329.81937 0.00060350375 -0.0012577445 -0.001221917 0.0042901727 -329.81937 0 1501800 -329.81937 -329.81937 0.0012226663 -0.00010640635 0.0022410933 0.0015333121 -329.81937 0 1501900 -329.81937 -329.81937 9.4571306e-06 -3.2426993e-05 -7.9059291e-06 6.8704314e-05 -329.81937 0 1502000 -329.81937 -329.81937 -4.2102162e-08 2.3980983e-07 1.2548333e-07 -4.9159964e-07 -329.81937 0 1502099 -329.81937 -329.81937 -1.1506027e-09 -4.2478891e-09 8.6364097e-10 -6.7560118e-11 -329.81937 0 Loop time of 1.15 on 1 procs for 877 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815779965 -329.819367472 -329.819367472 Force two-norm initial, final = 0.944463 6.20195e-12 Force max component initial, final = 0.911837 5.2727e-12 Final line search alpha, max atom move = 1 5.2727e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97339 | 0.97339 | 0.97339 | 0.0 | 84.64 Neigh | 0.031462 | 0.031462 | 0.031462 | 0.0 | 2.74 Comm | 0.052289 | 0.052289 | 0.052289 | 0.0 | 4.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.07 Other | | 0.09192 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502099 -329.87825 -329.87825 -292.21103 32.548201 -36.519041 -872.66225 -329.87825 0 1502100 -329.87857 -329.87857 262.90654 401.75427 361.01514 25.950195 -329.87857 0 1502200 -329.88345 -329.88345 -5.6549096 -14.748309 -17.499969 15.283549 -329.88345 0 1502300 -329.88345 -329.88345 0.18564209 0.35278052 0.011464042 0.19268171 -329.88345 0 1502400 -329.88345 -329.88345 0.60604261 0.6850693 0.49596241 0.63709613 -329.88345 0 1502500 -329.88345 -329.88345 0.030373461 0.033730566 0.033465242 0.023924575 -329.88345 0 1502600 -329.88345 -329.88345 0.00013513407 0.0071404036 -0.012649508 0.0059145068 -329.88345 0 1502613 -329.88345 -329.88345 0.033984613 -0.0034115694 0.057033607 0.048331802 -329.88345 0 Loop time of 0.709618 on 1 procs for 514 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878254827 -329.883450732 -329.883450732 Force two-norm initial, final = 1.12068 9.31121e-05 Force max component initial, final = 1.08332 7.0782e-05 Final line search alpha, max atom move = 1 7.0782e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 77.17 Neigh | 0.071705 | 0.071705 | 0.071705 | 0.0 | 10.10 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 2.23 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.07386 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 86 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 : 1502613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502613 -329.95157 -329.95157 -338.37169 18.482411 -46.049717 -987.54778 -329.95157 0 1502700 -329.95841 -329.95841 -12.42155 -23.128697 11.319205 -25.455157 -329.95841 0 1502800 -329.95843 -329.95843 -0.13213691 -0.16263681 -1.4069713 1.1731973 -329.95843 0 1502900 -329.95843 -329.95843 -0.094549384 -0.24348955 0.072370611 -0.11252921 -329.95843 0 1503000 -329.95843 -329.95843 0.033178572 0.11542704 -0.02886543 0.012974106 -329.95843 0 1503100 -329.95843 -329.95843 -0.014633553 -0.023531567 -0.0078733868 -0.012495706 -329.95843 0 1503200 -329.95843 -329.95843 -3.5029577e-06 -1.3836392e-05 -2.5995556e-05 2.9323075e-05 -329.95843 0 1503300 -329.95843 -329.95843 -2.1802343e-07 -7.8187878e-07 -1.1512514e-06 1.2790599e-06 -329.95843 0 1503400 -329.95843 -329.95843 -1.1295728e-07 -9.5032715e-08 -8.8403209e-08 -1.5543591e-07 -329.95843 0 1503428 -329.95843 -329.95843 -2.7931037e-09 -1.2722897e-08 -3.2549664e-09 7.598552e-09 -329.95843 0 Loop time of 0.878488 on 1 procs for 815 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 = -329.95156723 -329.958432793 -329.958432793 Force two-norm initial, final = 1.26816 2.68475e-11 Force max component initial, final = 1.22559 1.57821e-11 Final line search alpha, max atom move = 1 1.57821e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70899 | 0.70899 | 0.70899 | 0.0 | 80.71 Neigh | 0.037187 | 0.037187 | 0.037187 | 0.0 | 4.23 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 5.51 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.08 Other | | 0.08297 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1503428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503428 -330.03435 -330.03435 -363.34559 15.812146 -47.283535 -1058.5654 -330.03435 0 1503500 -330.04251 -330.04251 -4.0293873 21.03021 -0.028496316 -33.089876 -330.04251 0 1503600 -330.04258 -330.04258 -1.4117694 0.53028697 2.2151027 -6.9806978 -330.04258 0 1503700 -330.04258 -330.04258 -2.6004225 -2.4070007 -2.7000886 -2.6941781 -330.04258 0 1503800 -330.04259 -330.04259 0.36758637 0.21174253 0.59193553 0.29908105 -330.04259 0 1503900 -330.04259 -330.04259 -0.20780667 -0.099392683 -0.49123078 -0.03279653 -330.04259 0 1504000 -330.04259 -330.04259 -0.024638722 -0.015607552 -0.018793005 -0.039515608 -330.04259 0 1504100 -330.04259 -330.04259 -0.067230514 -0.097850261 0.075926073 -0.17976735 -330.04259 0 1504200 -330.04259 -330.04259 0.014530542 -0.0013612113 0.02369955 0.021253288 -330.04259 0 1504300 -330.04259 -330.04259 -6.2240398e-05 -9.9560474e-05 -4.856417e-05 -3.859655e-05 -330.04259 0 1504400 -330.04259 -330.04259 -1.589947e-07 -6.696108e-07 4.1141618e-06 -3.9215351e-06 -330.04259 0 1504473 -330.04259 -330.04259 5.8722895e-09 5.5573294e-08 2.8232048e-08 -6.6188474e-08 -330.04259 0 Loop time of 1.62459 on 1 procs for 1045 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034346322 -330.042585423 -330.042585423 Force two-norm initial, final = 1.36054 3.3384e-10 Force max component initial, final = 1.31331 8.2132e-11 Final line search alpha, max atom move = 1 8.2132e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3088 | 1.3088 | 1.3088 | 0.0 | 80.56 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 6.22 Comm | 0.058714 | 0.058714 | 0.058714 | 0.0 | 3.61 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1548 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 108 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 : 1504473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504473 -330.12295 -330.12295 -371.379 7.351382 -42.252481 -1079.2359 -330.12295 0 1504500 -330.13153 -330.13153 -10.92438 -5.3036961 -26.808224 -0.66121879 -330.13153 0 1504600 -330.132 -330.132 -19.498504 -27.339168 -5.3985675 -25.757776 -330.132 0 1504700 -330.13203 -330.13203 -0.23404624 -0.84068954 -1.3192972 1.4578481 -330.13203 0 1504800 -330.13203 -330.13203 -0.0095895426 -1.1673469 0.67990146 0.45867682 -330.13203 0 1504900 -330.13203 -330.13203 -0.97392563 -1.2280036 -0.34851413 -1.3452592 -330.13203 0 1505000 -330.13203 -330.13203 0.0022553063 0.013648352 0.0034669904 -0.010349424 -330.13203 0 1505100 -330.13203 -330.13203 5.9650036e-06 3.2223453e-05 -1.0805846e-05 -3.5225955e-06 -330.13203 0 1505200 -330.13203 -330.13203 4.4521722e-09 -1.424015e-07 -7.2191523e-08 2.2794954e-07 -330.13203 0 1505300 -330.13203 -330.13203 -1.8085377e-08 -1.9403738e-08 -2.0223071e-08 -1.4629323e-08 -330.13203 0 1505340 -330.13203 -330.13203 -1.6956323e-09 -3.5377998e-09 -8.0178819e-09 6.4687848e-09 -330.13203 0 Loop time of 0.939265 on 1 procs for 867 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122946447 -330.132031715 -330.132031715 Force two-norm initial, final = 1.389 1.66204e-11 Force max component initial, final = 1.33851 9.94107e-12 Final line search alpha, max atom move = 1 9.94107e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76712 | 0.76712 | 0.76712 | 0.0 | 81.67 Neigh | 0.059604 | 0.059604 | 0.059604 | 0.0 | 6.35 Comm | 0.024542 | 0.024542 | 0.024542 | 0.0 | 2.61 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.07 Other | | 0.06837 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505340 -330.21206 -330.21206 -369.52191 -23.041831 -34.101409 -1051.4225 -330.21206 0 1505400 -330.22119 -330.22119 55.429001 49.951765 40.288726 76.046512 -330.22119 0 1505500 -330.22132 -330.22132 -3.204659 -0.88846373 -2.3699227 -6.3555905 -330.22132 0 1505600 -330.22132 -330.22132 -0.39108716 -0.4846513 -0.17499102 -0.51361916 -330.22132 0 1505700 -330.22132 -330.22132 -0.17393293 -0.40271692 -0.37029368 0.25121181 -330.22132 0 1505800 -330.22132 -330.22132 -0.5288429 0.16025543 -0.56096527 -1.1858189 -330.22132 0 1505900 -330.22132 -330.22132 -0.17531808 -0.12675965 -0.10478964 -0.29440494 -330.22132 0 1506000 -330.22132 -330.22132 -0.11865032 -0.17488438 -0.32831994 0.14725336 -330.22132 0 1506100 -330.22132 -330.22132 0.0013108524 -0.0033016633 0.001392367 0.0058418536 -330.22132 0 1506200 -330.22132 -330.22132 0.00052454369 0.00074318034 0.00035863472 0.00047181602 -330.22132 0 1506300 -330.22132 -330.22132 5.2961927e-06 4.8228803e-05 2.5031298e-05 -5.7371523e-05 -330.22132 0 1506400 -330.22132 -330.22132 -3.2748985e-07 -7.9252355e-07 -1.6617678e-07 -2.3769215e-08 -330.22132 0 1506500 -330.22132 -330.22132 -5.1690753e-09 -4.2578993e-09 -5.9778341e-09 -5.2714924e-09 -330.22132 0 1506541 -330.22132 -330.22132 2.0864084e-09 4.1263145e-10 1.1915858e-09 4.6550078e-09 -330.22132 0 Loop time of 1.17776 on 1 procs for 1201 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.212057256 -330.221321471 -330.221321471 Force two-norm initial, final = 1.35567 7.49577e-12 Force max component initial, final = 1.30359 5.77279e-12 Final line search alpha, max atom move = 1 5.77279e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 86.01 Neigh | 0.037889 | 0.037889 | 0.037889 | 0.0 | 3.22 Comm | 0.030366 | 0.030366 | 0.030366 | 0.0 | 2.58 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.10 Other | | 0.09511 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506541 -330.29534 -330.29534 -351.9926 -69.889625 -19.902693 -966.18548 -330.29534 0 1506600 -330.30367 -330.30367 61.395712 34.586747 79.70621 69.894179 -330.30367 0 1506700 -330.30384 -330.30384 0.43222859 2.0389067 -0.071223716 -0.67099727 -330.30384 0 1506800 -330.30384 -330.30384 -0.61866123 -0.12078311 -2.0259582 0.29075764 -330.30384 0 1506900 -330.30384 -330.30384 -0.024453085 -0.034393038 0.020271284 -0.0592375 -330.30384 0 1507000 -330.30384 -330.30384 -0.014223097 -0.085238329 -0.029770687 0.072339725 -330.30384 0 1507100 -330.30384 -330.30384 -0.00068365267 -0.0030144953 0.0056979612 -0.0047344239 -330.30384 0 1507200 -330.30384 -330.30384 -8.3476432e-05 -0.00025683018 4.469595e-06 1.9312877e-06 -330.30384 0 1507300 -330.30384 -330.30384 -1.8840759e-08 6.6163898e-05 7.2559441e-05 -0.00013877986 -330.30384 0 1507340 -330.30384 -330.30384 3.622389e-07 9.5425134e-07 -1.5557658e-07 2.8804195e-07 -330.30384 0 Loop time of 0.806521 on 1 procs for 799 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295337016 -330.303841634 -330.303841634 Force two-norm initial, final = 1.25019 1.35403e-09 Force max component initial, final = 1.19753 1.18214e-09 Final line search alpha, max atom move = 1 1.18214e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64409 | 0.64409 | 0.64409 | 0.0 | 79.86 Neigh | 0.045092 | 0.045092 | 0.045092 | 0.0 | 5.59 Comm | 0.03835 | 0.03835 | 0.03835 | 0.0 | 4.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.07801 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1507340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507340 -330.36541 -330.36541 -300.38161 -112.01101 7.4991954 -796.63302 -330.36541 0 1507400 -330.37173 -330.37173 5.1332631 -3.0718696 6.1229032 12.348756 -330.37173 0 1507500 -330.37185 -330.37185 -2.2963741 -0.57762555 -3.7068555 -2.6046412 -330.37185 0 1507600 -330.37186 -330.37186 -0.40688909 -0.1910997 -0.22840789 -0.80115968 -330.37186 0 1507700 -330.37186 -330.37186 0.077072387 -0.21342139 0.24126893 0.20336961 -330.37186 0 1507800 -330.37186 -330.37186 -0.00042600719 0.00019860515 -0.0014069618 -6.9664911e-05 -330.37186 0 1507900 -330.37186 -330.37186 -1.3388852e-07 -2.3827975e-06 -1.605292e-06 3.586424e-06 -330.37186 0 1507988 -330.37186 -330.37186 5.0852314e-07 4.5765387e-07 3.6226395e-07 7.0565161e-07 -330.37186 0 Loop time of 0.551784 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 = -330.365405895 -330.371856178 -330.371856178 Force two-norm initial, final = 1.03904 1.13706e-09 Force max component initial, final = 0.987084 8.74539e-10 Final line search alpha, max atom move = 1 8.74539e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44081 | 0.44081 | 0.44081 | 0.0 | 79.89 Neigh | 0.038535 | 0.038535 | 0.038535 | 0.0 | 6.98 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 3.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.12 Other | | 0.05321 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507988 -330.41449 -330.41449 -196.6644 -127.23949 49.751981 -512.5057 -330.41449 0 1508000 -330.41714 -330.41714 68.195583 182.6907 103.22649 -81.330441 -330.41714 0 1508100 -330.41761 -330.41761 2.4702305 -8.1259209 2.5814779 12.955134 -330.41761 0 1508200 -330.41764 -330.41764 0.9099603 1.95696 -0.26069468 1.0336156 -330.41764 0 1508300 -330.41764 -330.41764 0.39410762 0.32001941 0.27126861 0.59103484 -330.41764 0 1508400 -330.41764 -330.41764 -0.051561711 0.10277703 -0.15229371 -0.10516845 -330.41764 0 1508500 -330.41764 -330.41764 -0.20465988 -0.064863136 -0.2831101 -0.26600639 -330.41764 0 1508600 -330.41764 -330.41764 -0.1571759 -0.1349073 -0.087777982 -0.24884241 -330.41764 0 1508700 -330.41764 -330.41764 0.039285366 0.025222398 0.061061393 0.031572307 -330.41764 0 1508800 -330.41764 -330.41764 -0.0066877259 -0.014142916 -0.017530694 0.011610432 -330.41764 0 1508897 -330.41764 -330.41764 0.019635188 0.024175544 0.021283639 0.01344638 -330.41764 0 Loop time of 0.847604 on 1 procs for 909 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 = -330.41449259 -330.41763912 -330.41763912 Force two-norm initial, final = 0.685389 4.44389e-05 Force max component initial, final = 0.634861 2.99407e-05 Final line search alpha, max atom move = 1 2.99407e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69056 | 0.69056 | 0.69056 | 0.0 | 81.47 Neigh | 0.051402 | 0.051402 | 0.051402 | 0.0 | 6.06 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.80 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.08082 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1508897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508897 -330.43708 -330.43708 -52.082889 -114.52661 101.04802 -142.77008 -330.43708 0 1508900 -330.43713 -330.43713 43.717653 128.57039 -38.73316 41.315731 -330.43713 0 1509000 -330.43748 -330.43748 1.93875 4.1316438 5.888525 -4.2039189 -330.43748 0 1509100 -330.43749 -330.43749 -3.5059759 -6.0190371 -1.4124825 -3.0864082 -330.43749 0 1509200 -330.43749 -330.43749 0.70471727 2.0083173 0.35482056 -0.24898605 -330.43749 0 1509300 -330.43749 -330.43749 -0.0013395393 -0.0021273345 -0.0033878731 0.0014965898 -330.43749 0 1509305 -330.43749 -330.43749 0.0093101354 -0.044650127 0.024770539 0.047809994 -330.43749 0 Loop time of 0.524229 on 1 procs for 408 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437075273 -330.437491052 -330.437491052 Force two-norm initial, final = 0.268158 8.69926e-05 Force max component initial, final = 0.176821 5.92158e-05 Final line search alpha, max atom move = 1 5.92158e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3959 | 0.3959 | 0.3959 | 0.0 | 75.52 Neigh | 0.084841 | 0.084841 | 0.084841 | 0.0 | 16.18 Comm | 0.011917 | 0.011917 | 0.011917 | 0.0 | 2.27 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.08 Other | | 0.03107 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 96 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 : 1509305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509305 -330.43162 -330.43162 108.30934 -106.91807 168.28395 263.56213 -330.43162 0 1509400 -330.43231 -330.43231 -0.91290863 -0.29427135 -1.7559364 -0.68851814 -330.43231 0 1509500 -330.43231 -330.43231 0.54986305 1.6002447 -0.44701946 0.4963639 -330.43231 0 1509600 -330.43231 -330.43231 1.0753744 0.068241294 2.6593148 0.4985672 -330.43231 0 1509700 -330.43232 -330.43232 -0.063799236 -0.090514711 -0.052541337 -0.048341661 -330.43232 0 1509800 -330.43232 -330.43232 0.018047795 0.063483371 0.083903439 -0.093243426 -330.43232 0 1509900 -330.43232 -330.43232 1.9049924e-06 -1.3022697e-05 3.45855e-05 -1.5847826e-05 -330.43232 0 1510000 -330.43232 -330.43232 1.0212397e-07 7.5813145e-08 7.1642249e-08 1.5891653e-07 -330.43232 0 1510100 -330.43232 -330.43232 2.452349e-09 7.7141234e-09 1.4476934e-09 -1.8047699e-09 -330.43232 0 1510102 -330.43232 -330.43232 1.0078715e-08 2.7676769e-08 -1.406003e-08 1.6619407e-08 -330.43232 0 Loop time of 0.857328 on 1 procs for 797 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431624629 -330.432315218 -330.432315218 Force two-norm initial, final = 0.421577 4.49965e-11 Force max component initial, final = 0.326405 3.42866e-11 Final line search alpha, max atom move = 1 3.42866e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64852 | 0.64852 | 0.64852 | 0.0 | 75.64 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 1.55 Comm | 0.048771 | 0.048771 | 0.048771 | 0.0 | 5.69 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.1457 | | | 17.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1510102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510102 -330.40356 -330.40356 199.96676 -127.93755 206.25112 521.58672 -330.40356 0 1510200 -330.40579 -330.40579 -0.17621652 -1.4292582 1.4817208 -0.58111222 -330.40579 0 1510300 -330.40579 -330.40579 0.036568598 0.96322532 -1.1732182 0.31969867 -330.40579 0 1510400 -330.40579 -330.40579 -0.1736993 -0.28205978 0.20815614 -0.44719425 -330.40579 0 1510500 -330.40579 -330.40579 -0.0076053103 0.0068243686 -0.044586268 0.014945969 -330.40579 0 1510600 -330.40579 -330.40579 -0.00029193742 0.0051525381 -0.019086245 0.013057895 -330.40579 0 1510700 -330.40579 -330.40579 -8.6938539e-05 -0.00012797665 -0.00013441982 1.5808565e-06 -330.40579 0 1510800 -330.40579 -330.40579 -2.4963912e-07 -6.0745987e-06 -3.3497457e-06 8.6754271e-06 -330.40579 0 1510900 -330.40579 -330.40579 2.3654151e-07 2.2027624e-07 1.7771455e-07 3.1163374e-07 -330.40579 0 1510958 -330.40579 -330.40579 3.8412892e-09 1.4828548e-08 -4.0714237e-09 7.667437e-10 -330.40579 0 Loop time of 0.770621 on 1 procs for 856 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 = -330.403564143 -330.40579194 -330.40579194 Force two-norm initial, final = 0.737985 2.26486e-11 Force max component initial, final = 0.646004 1.83737e-11 Final line search alpha, max atom move = 1 1.83737e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64304 | 0.64304 | 0.64304 | 0.0 | 83.44 Neigh | 0.031177 | 0.031177 | 0.031177 | 0.0 | 4.05 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 3.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.06506 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 72 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 : 1510958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510958 -330.36149 -330.36149 235.19321 -149.68191 213.03922 642.22231 -330.36149 0 1511000 -330.36458 -330.36458 -3.5529294 -9.09214 -5.0098766 3.4432284 -330.36458 0 1511100 -330.36468 -330.36468 -0.80296197 -0.5209294 -4.8086419 2.9206854 -330.36468 0 1511200 -330.36468 -330.36468 -0.48669079 -0.44356498 -0.62462617 -0.39188122 -330.36468 0 1511300 -330.36468 -330.36468 -0.38016737 -0.18782445 -0.73374025 -0.21893742 -330.36468 0 1511400 -330.36468 -330.36468 0.12339018 0.24706891 0.088283423 0.034818202 -330.36468 0 1511500 -330.36468 -330.36468 0.00020858531 0.015306567 -0.0080232436 -0.0066575677 -330.36468 0 1511600 -330.36468 -330.36468 -5.3727814e-07 -2.2203425e-06 -5.9586199e-06 6.567128e-06 -330.36468 0 1511673 -330.36468 -330.36468 -1.0254737e-08 3.8487959e-07 -3.895162e-07 -2.6127593e-08 -330.36468 0 Loop time of 0.756394 on 1 procs for 715 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 = -330.361488851 -330.364681286 -330.364681286 Force two-norm initial, final = 0.890284 9.20759e-10 Force max component initial, final = 0.795524 4.825e-10 Final line search alpha, max atom move = 1 4.825e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6099 | 0.6099 | 0.6099 | 0.0 | 80.63 Neigh | 0.029001 | 0.029001 | 0.029001 | 0.0 | 3.83 Comm | 0.019925 | 0.019925 | 0.019925 | 0.0 | 2.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.09666 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1511673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511673 -330.40699 -330.40699 -183.02164 -36.443166 0.85680616 -513.47857 -330.40699 0 1511700 -330.40924 -330.40924 20.765835 7.283762 38.241929 16.771813 -330.40924 0 1511800 -330.40936 -330.40936 3.357611 5.5505138 7.8835776 -3.3612583 -330.40936 0 1511900 -330.40936 -330.40936 0.53792414 1.5188434 1.1340627 -1.0391337 -330.40936 0 1512000 -330.40936 -330.40936 -0.012773322 -0.92944441 0.041922077 0.84920237 -330.40936 0 1512100 -330.40936 -330.40936 -0.0020315544 -0.030443267 0.030457915 -0.0061093103 -330.40936 0 1512200 -330.40936 -330.40936 -0.00063985056 -0.0017686208 -0.00097838174 0.00082745087 -330.40936 0 1512300 -330.40936 -330.40936 0.00022183883 0.00017581406 0.00022006065 0.00026964178 -330.40936 0 1512400 -330.40936 -330.40936 -2.630983e-07 -7.0069801e-08 -9.6486481e-08 -6.2273861e-07 -330.40936 0 1512484 -330.40936 -330.40936 -2.3310806e-09 -1.2697302e-08 -5.1549174e-09 1.0858977e-08 -330.40936 0 Loop time of 0.799898 on 1 procs for 811 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406985925 -330.409360842 -330.409360842 Force two-norm initial, final = 0.665334 2.20098e-11 Force max component initial, final = 0.636147 1.57281e-11 Final line search alpha, max atom move = 1 1.57281e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64333 | 0.64333 | 0.64333 | 0.0 | 80.43 Neigh | 0.045774 | 0.045774 | 0.045774 | 0.0 | 5.72 Comm | 0.02048 | 0.02048 | 0.02048 | 0.0 | 2.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.08934 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1512484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512484 -330.36197 -330.36197 221.16467 -171.35397 221.56434 613.28362 -330.36197 0 1512500 -330.36466 -330.36466 -116.8201 -27.015906 -162.59386 -160.85053 -330.36466 0 1512600 -330.3649 -330.3649 -5.6341966 -0.50518671 -12.451147 -3.9462559 -330.3649 0 1512700 -330.3649 -330.3649 0.50411198 0.58110966 -0.42143197 1.3526583 -330.3649 0 1512800 -330.3649 -330.3649 0.21013148 0.12890124 0.53042233 -0.028929116 -330.3649 0 1512900 -330.3649 -330.3649 -0.0017855031 0.00057889611 -0.0069257394 0.00099033416 -330.3649 0 1512951 -330.3649 -330.3649 0.0015699939 0.0056532449 0.0017231512 -0.0026664144 -330.3649 0 Loop time of 0.545117 on 1 procs for 467 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361971109 -330.364901136 -330.364901136 Force two-norm initial, final = 0.865312 8.05894e-06 Force max component initial, final = 0.759692 7.00597e-06 Final line search alpha, max atom move = 1 7.00597e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45125 | 0.45125 | 0.45125 | 0.0 | 82.78 Neigh | 0.028015 | 0.028015 | 0.028015 | 0.0 | 5.14 Comm | 0.012726 | 0.012726 | 0.012726 | 0.0 | 2.33 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.08 Other | | 0.05258 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 1512951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512951 -330.31434 -330.31434 213.83204 -160.10833 198.78998 602.81447 -330.31434 0 1513000 -330.31704 -330.31704 -52.356432 -34.178802 -65.519921 -57.370574 -330.31704 0 1513100 -330.31709 -330.31709 0.2361872 3.6407268 -1.2651151 -1.6670501 -330.31709 0 1513200 -330.31709 -330.31709 0.89339745 0.11223296 2.1102607 0.45769866 -330.31709 0 1513300 -330.31709 -330.31709 0.63626583 0.64033589 -0.022921112 1.2913827 -330.31709 0 1513400 -330.31709 -330.31709 0.042491631 0.11463088 0.016870017 -0.0040259989 -330.31709 0 1513500 -330.31709 -330.31709 0.00040342019 0.00056630884 0.00027634668 0.00036760503 -330.31709 0 1513600 -330.31709 -330.31709 9.4601517e-07 2.6182677e-06 2.5461604e-07 -3.4838187e-08 -330.31709 0 1513700 -330.31709 -330.31709 -1.2504418e-07 -1.7231524e-07 -5.778104e-08 -1.4503627e-07 -330.31709 0 1513723 -330.31709 -330.31709 1.5832876e-08 1.7723241e-08 1.4478038e-08 1.5297349e-08 -330.31709 0 Loop time of 1.16855 on 1 procs for 772 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314340409 -330.317087873 -330.317087873 Force two-norm initial, final = 0.840623 4.41354e-11 Force max component initial, final = 0.746831 2.19662e-11 Final line search alpha, max atom move = 1 2.19662e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99336 | 0.99336 | 0.99336 | 0.0 | 85.01 Neigh | 0.03666 | 0.03666 | 0.03666 | 0.0 | 3.14 Comm | 0.03486 | 0.03486 | 0.03486 | 0.0 | 2.98 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.016494 | 0.016494 | 0.016494 | 0.0 | 1.41 Other | | 0.08702 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1513723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513723 -330.26875 -330.26875 196.63363 -126.23583 169.62906 546.50766 -330.26875 0 1513800 -330.27094 -330.27094 9.875907 3.7894168 10.615522 15.222782 -330.27094 0 1513900 -330.27096 -330.27096 -0.037439329 -0.43134392 -0.23307931 0.55210525 -330.27096 0 1514000 -330.27096 -330.27096 0.11958747 0.67193677 -0.24919524 -0.063979116 -330.27096 0 1514100 -330.27096 -330.27096 -0.25903116 0.59532156 -0.011509121 -1.3609059 -330.27096 0 1514200 -330.27096 -330.27096 -0.0016833487 -0.0022683054 -0.0011765826 -0.0016051581 -330.27096 0 1514300 -330.27096 -330.27096 -2.6236198e-06 -3.2329518e-06 -2.8283922e-06 -1.8095155e-06 -330.27096 0 1514400 -330.27096 -330.27096 3.9841987e-08 6.0223537e-08 -2.9651125e-07 3.5581367e-07 -330.27096 0 1514419 -330.27096 -330.27096 4.2986679e-08 4.4668802e-08 4.3727027e-08 4.0564206e-08 -330.27096 0 Loop time of 0.615179 on 1 procs for 696 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 = -330.26874641 -330.270963905 -330.270963905 Force two-norm initial, final = 0.752981 1.02793e-10 Force max component initial, final = 0.677168 5.53665e-11 Final line search alpha, max atom move = 1 5.53665e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50236 | 0.50236 | 0.50236 | 0.0 | 81.66 Neigh | 0.031239 | 0.031239 | 0.031239 | 0.0 | 5.08 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 3.22 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.0609 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 1514419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514419 -330.22898 -330.22898 173.68504 -74.269191 136.86257 458.46174 -330.22898 0 1514500 -330.23052 -330.23052 -0.20023507 2.9609857 -1.9577874 -1.6039035 -330.23052 0 1514600 -330.23053 -330.23053 0.43426664 -0.5767922 1.0312128 0.84837931 -330.23053 0 1514700 -330.23053 -330.23053 0.42983752 1.3192152 0.24429516 -0.27399783 -330.23053 0 1514800 -330.23053 -330.23053 0.33380557 0.32548575 0.30091731 0.37501366 -330.23053 0 1514900 -330.23053 -330.23053 0.0050946037 0.040055171 -0.0059747647 -0.018796595 -330.23053 0 1514978 -330.23053 -330.23053 0.00037478156 0.00048809092 0.00033034464 0.00030590912 -330.23053 0 Loop time of 0.547797 on 1 procs for 559 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 = -330.228979052 -330.230530354 -330.230530354 Force two-norm initial, final = 0.622848 1.02521e-06 Force max component initial, final = 0.568149 6.05013e-07 Final line search alpha, max atom move = 1 6.05013e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44928 | 0.44928 | 0.44928 | 0.0 | 82.02 Neigh | 0.030699 | 0.030699 | 0.030699 | 0.0 | 5.60 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 2.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.12 Other | | 0.05123 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1514978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514978 -330.19783 -330.19783 141.51635 -22.654375 100.28433 346.91909 -330.19783 0 1515000 -330.19868 -330.19868 3.355186 37.518172 22.114109 -49.566724 -330.19868 0 1515100 -330.19873 -330.19873 1.3633328 0.23227161 3.2253503 0.63237644 -330.19873 0 1515200 -330.19873 -330.19873 -0.0099007862 -0.0048415501 -0.047971133 0.023110324 -330.19873 0 1515297 -330.19873 -330.19873 0.003187138 0.019789102 -0.0074699216 -0.0027577669 -330.19873 0 Loop time of 0.247742 on 1 procs for 319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197831715 -330.198728268 -330.198728268 Force two-norm initial, final = 0.466061 3.38236e-05 Force max component initial, final = 0.429973 2.45305e-05 Final line search alpha, max atom move = 1 2.45305e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19877 | 0.19877 | 0.19877 | 0.0 | 80.23 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 7.27 Comm | 0.0080836 | 0.0080836 | 0.0080836 | 0.0 | 3.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.11 Other | | 0.02256 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1515297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515297 -330.17704 -330.17704 95.202398 7.9527835 60.289438 217.36497 -330.17704 0 1515300 -330.17709 -330.17709 129.6111 121.44011 103.25826 164.13492 -330.17709 0 1515400 -330.17741 -330.17741 -2.4050242 -5.0791462 -0.45227578 -1.6836506 -330.17741 0 1515500 -330.17741 -330.17741 -0.6833747 -1.4829826 -0.3577602 -0.2093813 -330.17741 0 1515600 -330.17741 -330.17741 -0.55383574 -0.80094 0.1826942 -1.0432614 -330.17741 0 1515700 -330.17741 -330.17741 -0.082740155 0.083243013 0.027244084 -0.35870756 -330.17741 0 1515800 -330.17741 -330.17741 0.063297968 0.052517373 0.12076636 0.016610169 -330.17741 0 1515875 -330.17741 -330.17741 0.0012637031 0.0010722842 0.0016512944 0.0010675306 -330.17741 0 Loop time of 0.735154 on 1 procs for 578 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177041307 -330.177407132 -330.177407132 Force two-norm initial, final = 0.291226 3.08543e-06 Force max component initial, final = 0.269432 2.04701e-06 Final line search alpha, max atom move = 1 2.04701e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62514 | 0.62514 | 0.62514 | 0.0 | 85.03 Neigh | 0.027943 | 0.027943 | 0.027943 | 0.0 | 3.80 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.09 Other | | 0.06655 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1515875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515875 -330.16744 -330.16744 33.634391 6.5679725 18.800886 75.534316 -330.16744 0 1515900 -330.1675 -330.1675 -3.5910062 2.3734312 -11.952248 -1.1942018 -330.1675 0 1516000 -330.1675 -330.1675 -0.2950456 0.12167802 0.0077951746 -1.01461 -330.1675 0 1516100 -330.1675 -330.1675 -0.12599366 -0.052981649 -0.12499534 -0.20000398 -330.1675 0 1516200 -330.1675 -330.1675 0.0025379186 -0.016961846 -0.010722557 0.035298159 -330.1675 0 1516300 -330.1675 -330.1675 3.7235988e-05 0.00093698102 -0.00083982546 1.4552411e-05 -330.1675 0 1516394 -330.1675 -330.1675 2.2804432e-06 2.3086687e-06 2.3466146e-06 2.1860465e-06 -330.1675 0 Loop time of 0.579981 on 1 procs for 519 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167442686 -330.167500494 -330.167500494 Force two-norm initial, final = 0.10206 8.92584e-09 Force max component initial, final = 0.0936347 2.90903e-09 Final line search alpha, max atom move = 1 2.90903e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50805 | 0.50805 | 0.50805 | 0.0 | 87.60 Neigh | 0.0067048 | 0.0067048 | 0.0067048 | 0.0 | 1.16 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 2.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05144 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 18 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 : 1516394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516394 -330.16927 -330.16927 -35.775513 -14.85765 -22.588345 -69.880545 -330.16927 0 1516400 -330.1693 -330.1693 -16.696779 -26.711333 -10.99601 -12.382992 -330.1693 0 1516500 -330.16931 -330.16931 1.3955424 0.46367699 2.1749407 1.5480096 -330.16931 0 1516600 -330.16931 -330.16931 -0.57564471 -0.53148742 -0.14698738 -1.0484593 -330.16931 0 1516700 -330.16931 -330.16931 0.28364462 0.52786979 0.37104356 -0.047979493 -330.16931 0 1516800 -330.16931 -330.16931 0.0035226478 0.0072690059 0.0062369804 -0.0029380431 -330.16931 0 1516853 -330.16931 -330.16931 5.5995401e-05 -0.0031488999 0.00056491452 0.0027519716 -330.16931 0 Loop time of 0.354677 on 1 procs for 459 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 = -330.169266153 -330.169311358 -330.169311358 Force two-norm initial, final = 0.0968642 1.15812e-05 Force max component initial, final = 0.0866285 3.9035e-06 Final line search alpha, max atom move = 1 3.9035e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30095 | 0.30095 | 0.30095 | 0.0 | 84.85 Neigh | 0.0080874 | 0.0080874 | 0.0080874 | 0.0 | 2.28 Comm | 0.010851 | 0.010851 | 0.010851 | 0.0 | 3.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.13 Other | | 0.03425 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1516853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516853 -330.18239 -330.18239 -96.990422 -21.587051 -62.349975 -207.03424 -330.18239 0 1516900 -330.18271 -330.18271 1.0726892 -1.1369792 3.3534241 1.0016227 -330.18271 0 1517000 -330.18271 -330.18271 -1.3822769 0.14301543 -1.2855549 -3.0042911 -330.18271 0 1517100 -330.18271 -330.18271 0.49010397 1.538213 -0.38570887 0.31780774 -330.18271 0 1517200 -330.18271 -330.18271 -0.062349828 -0.36771336 0.11301525 0.067648625 -330.18271 0 1517300 -330.18271 -330.18271 0.00096106324 -0.0030808049 -0.015112769 0.021076763 -330.18271 0 1517363 -330.18271 -330.18271 -4.859184e-05 -0.00037269301 1.8479216e-05 0.00020843828 -330.18271 0 Loop time of 0.724761 on 1 procs for 510 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182385638 -330.182714292 -330.182714292 Force two-norm initial, final = 0.279311 8.14129e-07 Force max component initial, final = 0.256645 4.61965e-07 Final line search alpha, max atom move = 1 4.61965e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62572 | 0.62572 | 0.62572 | 0.0 | 86.33 Neigh | 0.011777 | 0.011777 | 0.011777 | 0.0 | 1.63 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 6.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.0428 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1517363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517363 -330.20621 -330.20621 -142.43858 1.6966438 -99.340923 -329.67145 -330.20621 0 1517400 -330.20701 -330.20701 -4.8941339 6.0879115 14.040512 -34.810825 -330.20701 0 1517500 -330.20705 -330.20705 -0.78319516 -0.49140928 -0.92037386 -0.93780232 -330.20705 0 1517600 -330.20705 -330.20705 0.31510308 -0.092856071 0.81262553 0.22553979 -330.20705 0 1517700 -330.20705 -330.20705 0.21590756 0.20544055 0.36303477 0.079247356 -330.20705 0 1517800 -330.20705 -330.20705 0.15191062 0.21971069 0.11597966 0.1200415 -330.20705 0 1517900 -330.20705 -330.20705 0.01598333 0.027280205 -0.091983111 0.1126529 -330.20705 0 1518000 -330.20705 -330.20705 0.0010303962 0.00076127977 -0.016177365 0.018507274 -330.20705 0 1518100 -330.20705 -330.20705 0.00028134661 0.0010990939 -0.0012465174 0.0009914634 -330.20705 0 1518200 -330.20705 -330.20705 -3.8585103e-05 -6.6701111e-05 -2.9628518e-05 -1.9425681e-05 -330.20705 0 1518300 -330.20705 -330.20705 -2.6160928e-07 -1.611462e-07 -3.6525066e-07 -2.5843099e-07 -330.20705 0 1518322 -330.20705 -330.20705 1.0209187e-08 2.3258675e-08 1.3338652e-08 -5.9697663e-09 -330.20705 0 Loop time of 1.22173 on 1 procs for 959 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.20621263 -330.207050451 -330.207050451 Force two-norm initial, final = 0.442509 3.82034e-11 Force max component initial, final = 0.408637 2.88254e-11 Final line search alpha, max atom move = 1 2.88254e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 86.31 Neigh | 0.035812 | 0.035812 | 0.035812 | 0.0 | 2.93 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 2.15 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.08 Other | | 0.104 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1518322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518322 -330.23941 -330.23941 -174.13353 46.057424 -132.28972 -436.1683 -330.23941 0 1518400 -330.24086 -330.24086 -14.427519 -10.278812 -26.69696 -6.3067852 -330.24086 0 1518500 -330.2409 -330.2409 0.05244414 -0.21587581 -0.55988648 0.93309471 -330.2409 0 1518600 -330.2409 -330.2409 0.0089453074 -0.10839268 0.00067662955 0.13455197 -330.2409 0 1518700 -330.2409 -330.2409 -4.9843809e-06 0.0006678168 7.5124974e-05 -0.00075789491 -330.2409 0 1518800 -330.2409 -330.2409 -8.9409355e-05 -9.9990071e-05 -9.025848e-05 -7.7979515e-05 -330.2409 0 1518805 -330.2409 -330.2409 1.72444e-06 9.0437768e-07 1.046488e-06 3.2224542e-06 -330.2409 0 Loop time of 0.784991 on 1 procs for 483 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239409041 -330.240897616 -330.240897616 Force two-norm initial, final = 0.588177 9.016e-09 Force max component initial, final = 0.540579 3.99414e-09 Final line search alpha, max atom move = 1 3.99414e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64494 | 0.64494 | 0.64494 | 0.0 | 82.16 Neigh | 0.054539 | 0.054539 | 0.054539 | 0.0 | 6.95 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 1.65 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.07201 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1518805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518805 -330.27973 -330.27973 -197.32524 93.380571 -161.20368 -524.15261 -330.27973 0 1518900 -330.28191 -330.28191 -0.47648233 -0.2251305 -1.9933706 0.78905414 -330.28191 0 1519000 -330.28192 -330.28192 0.2452485 0.19385038 0.313383 0.22851212 -330.28192 0 1519100 -330.28192 -330.28192 -0.0090781974 -0.017360108 -0.049240315 0.039365831 -330.28192 0 1519174 -330.28192 -330.28192 0.0049138328 0.0012230633 0.010319987 0.0031984482 -330.28192 0 Loop time of 0.638833 on 1 procs for 369 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279727765 -330.28191653 -330.28191653 Force two-norm initial, final = 0.713165 1.71754e-05 Force max component initial, final = 0.649533 1.27873e-05 Final line search alpha, max atom move = 1 1.27873e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54734 | 0.54734 | 0.54734 | 0.0 | 85.68 Neigh | 0.034502 | 0.034502 | 0.034502 | 0.0 | 5.40 Comm | 0.01019 | 0.01019 | 0.01019 | 0.0 | 1.60 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.06 Other | | 0.04636 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1519174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519174 -330.32401 -330.32401 -214.9716 127.12893 -187.12582 -584.91792 -330.32401 0 1519200 -330.32657 -330.32657 16.82928 32.651565 7.7286115 10.107663 -330.32657 0 1519300 -330.3268 -330.3268 -1.5122687 -2.5659506 -1.8413845 -0.12947095 -330.3268 0 1519400 -330.3268 -330.3268 -0.32255985 0.73380326 -0.050472847 -1.65101 -330.3268 0 1519500 -330.3268 -330.3268 -0.60526845 -0.40697786 -0.85850041 -0.55032707 -330.3268 0 1519600 -330.3268 -330.3268 -0.10090561 0.088806914 -0.31598229 -0.075541462 -330.3268 0 1519700 -330.3268 -330.3268 5.2946723e-05 0.00053093064 2.8538316e-05 -0.00040062878 -330.3268 0 1519800 -330.3268 -330.3268 1.7253845e-05 9.425923e-05 0.00012787067 -0.00017036837 -330.3268 0 1519900 -330.3268 -330.3268 -4.0163356e-06 -4.0859528e-06 -4.2589451e-06 -3.704109e-06 -330.3268 0 1519981 -330.3268 -330.3268 2.9658858e-08 3.5437181e-08 -1.5544126e-08 6.9083519e-08 -330.3268 0 Loop time of 1.11893 on 1 procs for 807 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324007998 -330.32680338 -330.32680338 Force two-norm initial, final = 0.802984 9.9084e-11 Force max component initial, final = 0.724718 8.56086e-11 Final line search alpha, max atom move = 1 8.56086e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95506 | 0.95506 | 0.95506 | 0.0 | 85.36 Neigh | 0.041564 | 0.041564 | 0.041564 | 0.0 | 3.71 Comm | 0.019783 | 0.019783 | 0.019783 | 0.0 | 1.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.1016 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1519981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519981 -330.36802 -330.36802 -221.16248 144.69325 -208.67169 -599.509 -330.36802 0 1520000 -330.37073 -330.37073 -26.185903 73.629118 -54.161079 -98.025748 -330.37073 0 1520100 -330.37107 -330.37107 9.4266758 7.482937 11.87877 8.9183204 -330.37107 0 1520200 -330.37108 -330.37108 -0.56628272 0.19062603 -4.4787835 2.5893093 -330.37108 0 1520300 -330.37108 -330.37108 -0.014302274 0.10096594 -0.52016188 0.37628912 -330.37108 0 1520400 -330.37108 -330.37108 0.0013192571 -0.0072459092 -0.011886347 0.023090027 -330.37108 0 1520500 -330.37108 -330.37108 0.00040406701 0.00064414076 -0.001044351 0.0016124113 -330.37108 0 1520600 -330.37108 -330.37108 3.7429341e-07 3.3421896e-07 3.474146e-07 4.4124666e-07 -330.37108 0 1520700 -330.37108 -330.37108 6.0688871e-08 1.38331e-07 2.7752425e-08 1.5983185e-08 -330.37108 0 1520721 -330.37108 -330.37108 -1.1576762e-09 4.5705383e-10 -2.7523793e-09 -1.1777033e-09 -330.37108 0 Loop time of 0.774399 on 1 procs for 740 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368020258 -330.371082179 -330.371082179 Force two-norm initial, final = 0.832891 1.11905e-11 Force max component initial, final = 0.742666 3.40941e-12 Final line search alpha, max atom move = 1 3.40941e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63403 | 0.63403 | 0.63403 | 0.0 | 81.87 Neigh | 0.031928 | 0.031928 | 0.031928 | 0.0 | 4.12 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.35 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.09 Other | | 0.08941 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1520721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520721 -330.40594 -330.40594 -204.2497 151.7296 -220.99567 -543.48303 -330.40594 0 1520800 -330.40861 -330.40861 -1.8452288 1.4054682 0.59921841 -7.5403729 -330.40861 0 1520900 -330.40864 -330.40864 0.066257411 0.50123335 0.19439613 -0.49685724 -330.40864 0 1521000 -330.40864 -330.40864 -0.59925456 -0.15522936 -0.58979697 -1.0527374 -330.40864 0 1521100 -330.40865 -330.40865 0.44161593 0.30768196 0.47779669 0.53936914 -330.40865 0 1521200 -330.40865 -330.40865 0.054848953 0.059597918 0.094865468 0.010083474 -330.40865 0 1521300 -330.40865 -330.40865 0.0068365626 0.011830315 0.0059192276 0.002760145 -330.40865 0 1521400 -330.40865 -330.40865 0.00069902245 0.0010699686 0.0035746949 -0.0025475962 -330.40865 0 1521500 -330.40865 -330.40865 -4.4586374e-07 -3.3823545e-07 -3.4538894e-07 -6.5396684e-07 -330.40865 0 1521600 -330.40865 -330.40865 4.3842888e-08 2.6209904e-08 3.2953124e-08 7.2365634e-08 -330.40865 0 1521646 -330.40865 -330.40865 -3.1750193e-09 -5.1108739e-09 -6.9057935e-10 -3.7236047e-09 -330.40865 0 Loop time of 0.71782 on 1 procs for 925 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 = -330.405939465 -330.408645082 -330.408645082 Force two-norm initial, final = 0.774573 1.18472e-11 Force max component initial, final = 0.673139 6.32695e-12 Final line search alpha, max atom move = 1 6.32695e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60456 | 0.60456 | 0.60456 | 0.0 | 84.22 Neigh | 0.024348 | 0.024348 | 0.024348 | 0.0 | 3.39 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 3.02 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.12 Other | | 0.06623 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 1521646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521646 -330.43019 -330.43019 -151.29536 153.25894 -216.50583 -390.63918 -330.43019 0 1521700 -330.43174 -330.43174 -0.60432056 -1.0141165 -3.0229973 2.2241522 -330.43174 0 1521800 -330.43181 -330.43181 0.27799494 0.3084129 0.66070575 -0.13513384 -330.43181 0 1521900 -330.43181 -330.43181 0.048209474 0.14570065 -0.0058612765 0.0047890519 -330.43181 0 1522000 -330.43181 -330.43181 -0.014402096 -0.012526631 -0.013278916 -0.017400742 -330.43181 0 1522067 -330.43181 -330.43181 0.0060827896 0.0053990059 0.0063894799 0.0064598829 -330.43181 0 Loop time of 0.494276 on 1 procs for 421 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430190541 -330.431809516 -330.431809516 Force two-norm initial, final = 0.602044 1.39928e-05 Force max component initial, final = 0.483749 8.00064e-06 Final line search alpha, max atom move = 1 8.00064e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40193 | 0.40193 | 0.40193 | 0.0 | 81.32 Neigh | 0.033768 | 0.033768 | 0.033768 | 0.0 | 6.83 Comm | 0.010739 | 0.010739 | 0.010739 | 0.0 | 2.17 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.07 Other | | 0.04742 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1522067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522067 -330.43278 -330.43278 -47.395181 156.55893 -185.90943 -112.83505 -330.43278 0 1522100 -330.43308 -330.43308 29.591125 31.203102 38.41277 19.157502 -330.43308 0 1522200 -330.4331 -330.4331 0.95484368 1.1477038 -0.15430475 1.871132 -330.4331 0 1522300 -330.4331 -330.4331 2.1287564 0.90586571 1.030661 4.4497426 -330.4331 0 1522400 -330.4331 -330.4331 1.0571208 2.4018306 0.95569874 -0.18616705 -330.4331 0 1522500 -330.43311 -330.43311 -0.24418235 0.22555667 -0.89777328 -0.06033044 -330.43311 0 1522600 -330.43311 -330.43311 -0.25318477 0.14283822 -0.49388945 -0.40850309 -330.43311 0 1522700 -330.43311 -330.43311 -0.16609976 -0.35067886 0.064625517 -0.21224593 -330.43311 0 1522800 -330.43311 -330.43311 -0.0033758789 0.044241316 -0.015880744 -0.038488208 -330.43311 0 1522900 -330.43311 -330.43311 -0.093090128 -0.098175246 -0.053106082 -0.12798906 -330.43311 0 1523000 -330.43311 -330.43311 0.00741833 -0.060011946 0.0042462675 0.078020669 -330.43311 0 1523100 -330.43311 -330.43311 0.011209149 0.010540274 0.014085568 0.0090016056 -330.43311 0 1523198 -330.43311 -330.43311 -0.00094250831 -0.0016716055 -0.00041856956 -0.00073734987 -330.43311 0 Loop time of 1.22058 on 1 procs for 1131 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.432775976 -330.43310564 -330.43310564 Force two-norm initial, final = 0.336999 2.33136e-06 Force max component initial, final = 0.230191 2.06912e-06 Final line search alpha, max atom move = 1 2.06912e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 84.60 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 2.22 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 3.22 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.1204 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1523198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523198 -330.40712 -330.40712 157.86182 211.96368 -132.38592 394.00771 -330.40712 0 1523200 -330.40726 -330.40726 -14.696544 8.5250748 14.773332 -67.388038 -330.40726 0 1523300 -330.40858 -330.40858 -3.6939027 -0.80368217 0.42521148 -10.703237 -330.40858 0 1523400 -330.4086 -330.4086 -0.53901296 -1.1145766 -0.35000096 -0.15246126 -330.4086 0 1523500 -330.4086 -330.4086 -0.068957581 0.77025146 -0.30863732 -0.66848688 -330.4086 0 1523600 -330.4086 -330.4086 1.9231958e-05 -0.00045969536 -0.00017534616 0.0006927374 -330.4086 0 1523700 -330.4086 -330.4086 1.6282882e-08 -4.3288771e-07 5.7558054e-07 -9.3844183e-08 -330.4086 0 1523800 -330.4086 -330.4086 6.9288786e-10 2.1014991e-08 -1.3139568e-08 -5.7967591e-09 -330.4086 0 1523843 -330.4086 -330.4086 5.6496141e-10 2.0655721e-10 6.3178249e-10 8.5654452e-10 -330.4086 0 Loop time of 0.599838 on 1 procs for 645 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407115527 -330.408599774 -330.408599774 Force two-norm initial, final = 0.595984 1.74303e-12 Force max component initial, final = 0.487832 1.0604e-12 Final line search alpha, max atom move = 1 1.0604e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4956 | 0.4956 | 0.4956 | 0.0 | 82.62 Neigh | 0.042311 | 0.042311 | 0.042311 | 0.0 | 7.05 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.63 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.04537 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1523843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523843 -330.35191 -330.35191 360.77211 251.33155 -81.297221 912.282 -330.35191 0 1523900 -330.35792 -330.35792 44.639431 51.14948 45.271349 37.497463 -330.35792 0 1524000 -330.35803 -330.35803 -0.3645353 -0.43796193 -0.59355823 -0.062085741 -330.35803 0 1524100 -330.35803 -330.35803 0.27514751 0.29876683 0.25932046 0.26735523 -330.35803 0 1524200 -330.35803 -330.35803 0.044948743 0.05941093 0.093595218 -0.018159921 -330.35803 0 1524300 -330.35803 -330.35803 0.0010975208 0.0010548886 0.0014413223 0.00079635153 -330.35803 0 1524400 -330.35803 -330.35803 0.00015560908 9.1418287e-05 0.00019228922 0.00018311975 -330.35803 0 1524500 -330.35803 -330.35803 -1.0398274e-09 -1.1410622e-08 -4.959926e-08 5.78904e-08 -330.35803 0 1524600 -330.35803 -330.35803 -1.9278124e-09 3.6988641e-10 -1.8942174e-09 -4.2591061e-09 -330.35803 0 1524604 -330.35803 -330.35803 -1.6292274e-08 -3.4259808e-08 -1.806375e-09 -1.281064e-08 -330.35803 0 Loop time of 0.960584 on 1 procs for 761 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 = -330.351913442 -330.358028868 -330.358028868 Force two-norm initial, final = 1.21893 4.55738e-11 Force max component initial, final = 1.12966 4.2435e-11 Final line search alpha, max atom move = 1 4.2435e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82013 | 0.82013 | 0.82013 | 0.0 | 85.38 Neigh | 0.034424 | 0.034424 | 0.034424 | 0.0 | 3.58 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 2.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.08325 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1524604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524604 -330.27699 -330.27699 455.59695 207.76919 -33.46512 1192.4868 -330.27699 0 1524700 -330.28672 -330.28672 -21.936134 -22.2388 -36.830196 -6.7394062 -330.28672 0 1524800 -330.28674 -330.28674 1.6054704 1.9993062 1.1081281 1.7089767 -330.28674 0 1524900 -330.28674 -330.28674 -0.023329703 0.43084855 -0.025142019 -0.47569564 -330.28674 0 1525000 -330.28674 -330.28674 0.0039902006 -0.046963644 -0.14996587 0.20890011 -330.28674 0 1525100 -330.28674 -330.28674 0.00019217389 0.0001797818 0.00019085741 0.00020588246 -330.28674 0 1525179 -330.28674 -330.28674 4.3580206e-06 4.8188737e-05 -6.8240469e-05 3.3125794e-05 -330.28674 0 Loop time of 0.762492 on 1 procs for 575 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276987544 -330.28674282 -330.28674282 Force two-norm initial, final = 1.55719 1.11865e-07 Force max component initial, final = 1.47702 8.45601e-08 Final line search alpha, max atom move = 1 8.45601e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63655 | 0.63655 | 0.63655 | 0.0 | 83.48 Neigh | 0.038617 | 0.038617 | 0.038617 | 0.0 | 5.06 Comm | 0.03404 | 0.03404 | 0.03404 | 0.0 | 4.46 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.09 Other | | 0.0525 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1525179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525179 -330.19128 -330.19128 488.57903 137.72212 4.427361 1323.5876 -330.19128 0 1525200 -330.20201 -330.20201 86.269031 -46.03298 285.22141 19.618662 -330.20201 0 1525300 -330.2028 -330.2028 -2.0793678 13.555104 -12.55653 -7.2366773 -330.2028 0 1525400 -330.20283 -330.20283 -0.089790924 -0.97149318 0.33941823 0.36270218 -330.20283 0 1525500 -330.20283 -330.20283 0.67389611 1.15692 1.1339586 -0.26919022 -330.20283 0 1525600 -330.20283 -330.20283 0.0010686867 0.064290663 0.015821708 -0.076906311 -330.20283 0 1525665 -330.20283 -330.20283 -6.4751846e-06 0.00049029859 -0.0014445749 0.00093485075 -330.20283 0 Loop time of 0.866495 on 1 procs for 486 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191280616 -330.202828912 -330.202828912 Force two-norm initial, final = 1.71258 2.23132e-06 Force max component initial, final = 1.63992 1.79053e-06 Final line search alpha, max atom move = 1 1.79053e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6955 | 0.6955 | 0.6955 | 0.0 | 80.27 Neigh | 0.086854 | 0.086854 | 0.086854 | 0.0 | 10.02 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 3.13 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.05641 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1525665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525665 -330.10189 -330.10189 485.71225 67.364297 27.975166 1361.7973 -330.10189 0 1525700 -330.11333 -330.11333 12.556807 15.944477 11.92472 9.801223 -330.11333 0 1525800 -330.11369 -330.11369 5.8348842 8.9216582 0.72002373 7.8629707 -330.11369 0 1525900 -330.11371 -330.11371 0.092045616 0.25313681 0.03940792 -0.016407878 -330.11371 0 1526000 -330.11371 -330.11371 0.047958144 -0.29688966 0.10989555 0.33086854 -330.11371 0 1526100 -330.11371 -330.11371 -0.0016401026 -0.0028702129 -0.00018377149 -0.0018663233 -330.11371 0 1526165 -330.11371 -330.11371 5.4158351e-05 6.5888293e-05 9.4671391e-05 1.9153689e-06 -330.11371 0 Loop time of 0.58026 on 1 procs for 500 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.101886524 -330.113709247 -330.113709247 Force two-norm initial, final = 1.75484 2.20014e-07 Force max component initial, final = 1.68784 1.17379e-07 Final line search alpha, max atom move = 1 1.17379e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47704 | 0.47704 | 0.47704 | 0.0 | 82.21 Neigh | 0.051907 | 0.051907 | 0.051907 | 0.0 | 8.95 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 2.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.03691 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 1526165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526165 -330.01425 -330.01425 465.01706 14.821806 42.169604 1338.0598 -330.01425 0 1526200 -330.02494 -330.02494 38.536219 59.975491 44.256247 11.376918 -330.02494 0 1526300 -330.02529 -330.02529 3.9791959 15.060794 11.775426 -14.898632 -330.02529 0 1526400 -330.02531 -330.02531 -0.18139634 -0.27163842 0.074227295 -0.34677789 -330.02531 0 1526500 -330.02531 -330.02531 -0.0019415058 -0.00037738853 0.0010008819 -0.0064480108 -330.02531 0 1526600 -330.02531 -330.02531 5.5906896e-05 6.2935541e-05 7.9261257e-05 2.552389e-05 -330.02531 0 1526646 -330.02531 -330.02531 2.0875681e-05 1.954032e-05 1.7018416e-05 2.6068306e-05 -330.02531 0 Loop time of 0.496178 on 1 procs for 481 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.014248339 -330.025311067 -330.025311067 Force two-norm initial, final = 1.72157 4.96639e-08 Force max component initial, final = 1.659 3.23141e-08 Final line search alpha, max atom move = 1 3.23141e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36033 | 0.36033 | 0.36033 | 0.0 | 72.62 Neigh | 0.090418 | 0.090418 | 0.090418 | 0.0 | 18.22 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 2.53 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.09 Other | | 0.03233 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526646 -329.93256 -329.93256 435.80612 -12.168858 51.632424 1267.9548 -329.93256 0 1526700 -329.94205 -329.94205 28.202754 23.520028 44.281855 16.806378 -329.94205 0 1526800 -329.94221 -329.94221 -10.609681 -14.169305 -9.2398138 -8.4199258 -329.94221 0 1526900 -329.94222 -329.94222 -0.024322196 -0.39155728 0.204281 0.11430969 -329.94222 0 1527000 -329.94222 -329.94222 -1.3577016 -1.2119629 -1.6285063 -1.2326355 -329.94222 0 1527100 -329.94222 -329.94222 -0.072557514 -0.033698995 -0.1830631 -0.00091044486 -329.94222 0 1527200 -329.94222 -329.94222 -0.016435531 -0.014851355 -0.029649855 -0.0048053824 -329.94222 0 1527300 -329.94222 -329.94222 -0.094805868 -0.11488278 -0.11747584 -0.052058982 -329.94222 0 1527400 -329.94222 -329.94222 2.541819e-05 0.0004257453 -0.00055314766 0.00020365692 -329.94222 0 1527500 -329.94222 -329.94222 1.9103651e-05 1.872725e-05 1.9678495e-05 1.8905207e-05 -329.94222 0 1527567 -329.94222 -329.94222 2.0537933e-08 2.7004784e-08 1.6522793e-08 1.8086224e-08 -329.94222 0 Loop time of 0.737508 on 1 procs for 921 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 = -329.932557 -329.942215945 -329.942215945 Force two-norm initial, final = 1.63053 5.11988e-11 Force max component initial, final = 1.57264 3.35128e-11 Final line search alpha, max atom move = 1 3.35128e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60518 | 0.60518 | 0.60518 | 0.0 | 82.06 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 5.25 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 3.18 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.12 Other | | 0.06909 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1527567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527567 -329.85972 -329.85972 394.28434 -26.874603 53.123129 1156.6045 -329.85972 0 1527600 -329.86732 -329.86732 -100.83444 -120.38234 -118.01601 -64.104968 -329.86732 0 1527700 -329.86754 -329.86754 14.059872 19.120014 -29.414162 52.473765 -329.86754 0 1527800 -329.86757 -329.86757 0.48540258 -0.1270108 2.0216576 -0.43843904 -329.86757 0 1527900 -329.86757 -329.86757 0.07858359 0.17139446 0.064985634 -0.00062932668 -329.86757 0 1528000 -329.86758 -329.86758 -0.11921693 0.78058038 -0.54880447 -0.5894267 -329.86758 0 1528100 -329.86758 -329.86758 0.00057397985 -0.0081649053 0.00097443757 0.0089124072 -329.86758 0 1528200 -329.86758 -329.86758 0.0011901194 0.00064957084 0.0055668451 -0.0026460578 -329.86758 0 1528300 -329.86758 -329.86758 -6.5024261e-06 0.00051836362 -0.000502495 -3.5375904e-05 -329.86758 0 1528322 -329.86758 -329.86758 -2.5576122e-07 3.1424284e-06 -3.8781416e-06 -3.1570499e-08 -329.86758 0 Loop time of 0.727853 on 1 procs for 755 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.859720823 -329.867575422 -329.867575422 Force two-norm initial, final = 1.48695 7.68276e-09 Force max component initial, final = 1.43503 4.81309e-09 Final line search alpha, max atom move = 1 4.81309e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56952 | 0.56952 | 0.56952 | 0.0 | 78.25 Neigh | 0.061058 | 0.061058 | 0.061058 | 0.0 | 8.39 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 2.43 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.09 Other | | 0.0788 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1528322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528322 -329.79698 -329.79698 336.48797 -44.967038 43.561126 1010.8698 -329.79698 0 1528400 -329.80282 -329.80282 9.5424658 34.546969 -5.6096662 -0.30990503 -329.80282 0 1528500 -329.80287 -329.80287 -5.753506 3.1154812 -8.8854428 -11.490556 -329.80287 0 1528600 -329.80288 -329.80288 -0.97790037 -0.84786808 -0.6060517 -1.4797813 -329.80288 0 1528700 -329.80288 -329.80288 -0.082875764 -0.040231632 -0.23725047 0.028854809 -329.80288 0 1528800 -329.80288 -329.80288 0.0003112275 0.001172734 0.00018573192 -0.00042478338 -329.80288 0 1528867 -329.80288 -329.80288 -4.9273807e-05 -3.820963e-05 -6.5078766e-05 -4.4533025e-05 -329.80288 0 Loop time of 0.4512 on 1 procs for 545 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 = -329.796976112 -329.802875513 -329.802875513 Force two-norm initial, final = 1.29968 1.09687e-07 Force max component initial, final = 1.25462 8.07914e-08 Final line search alpha, max atom move = 1 8.07914e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 80.58 Neigh | 0.03401 | 0.03401 | 0.03401 | 0.0 | 7.54 Comm | 0.014003 | 0.014003 | 0.014003 | 0.0 | 3.10 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.11 Other | | 0.03899 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1528867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528867 -329.74427 -329.74427 270.45527 -61.832755 28.036947 845.16162 -329.74427 0 1528900 -329.74816 -329.74816 29.166858 106.33346 -6.491006 -12.341877 -329.74816 0 1529000 -329.74835 -329.74835 0.033954981 0.19088705 -0.027881235 -0.061140867 -329.74835 0 1529100 -329.74835 -329.74835 -0.17440037 -0.12261929 -0.15371195 -0.24686988 -329.74835 0 1529200 -329.74835 -329.74835 -0.0056165179 -0.0099139389 -0.012996702 0.0060610875 -329.74835 0 1529300 -329.74835 -329.74835 -2.4066406e-06 -6.5221348e-05 -2.9359505e-05 8.7360931e-05 -329.74835 0 1529355 -329.74835 -329.74835 3.507794e-06 2.4461385e-06 2.773981e-06 5.3032624e-06 -329.74835 0 Loop time of 0.448392 on 1 procs for 488 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744267849 -329.748350561 -329.748350561 Force two-norm initial, final = 1.08764 8.0457e-09 Force max component initial, final = 1.04925 6.58322e-09 Final line search alpha, max atom move = 1 6.58322e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38808 | 0.38808 | 0.38808 | 0.0 | 86.55 Neigh | 0.016606 | 0.016606 | 0.016606 | 0.0 | 3.70 Comm | 0.011401 | 0.011401 | 0.011401 | 0.0 | 2.54 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03182 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1529355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529355 -329.70127 -329.70127 208.28856 -63.311423 14.038098 674.13901 -329.70127 0 1529400 -329.7038 -329.7038 14.913827 -5.2355677 54.580209 -4.6031595 -329.7038 0 1529500 -329.70386 -329.70386 0.78347652 0.13282564 0.39913254 1.8184714 -329.70386 0 1529600 -329.70386 -329.70386 0.16664635 -0.096156488 0.46781765 0.12827789 -329.70386 0 1529700 -329.70386 -329.70386 0.048982819 -0.0036796331 0.040841769 0.10978632 -329.70386 0 1529800 -329.70386 -329.70386 0.0062331129 0.0062306877 0.0064244048 0.0060442462 -329.70386 0 1529900 -329.70386 -329.70386 5.6434009e-07 4.4249354e-06 -4.679604e-06 1.9476888e-06 -329.70386 0 1529997 -329.70386 -329.70386 -1.0024771e-06 -1.2126354e-06 -1.1626567e-06 -6.3213923e-07 -329.70386 0 Loop time of 0.592246 on 1 procs for 642 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.701272686 -329.703864056 -329.703864056 Force two-norm initial, final = 0.868613 2.234e-09 Force max component initial, final = 0.837125 1.50624e-09 Final line search alpha, max atom move = 1 1.50624e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45824 | 0.45824 | 0.45824 | 0.0 | 77.37 Neigh | 0.023888 | 0.023888 | 0.023888 | 0.0 | 4.03 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 5.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.07776 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1529997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529997 -329.66804 -329.66804 156.17736 -42.407139 4.7641149 506.17511 -329.66804 0 1530000 -329.66826 -329.66826 206.80099 159.35593 139.4741 321.57293 -329.66826 0 1530100 -329.6695 -329.6695 2.432299 -7.5376985 6.5005875 8.334008 -329.6695 0 1530200 -329.66951 -329.66951 0.14882704 0.21547026 0.43167492 -0.20066404 -329.66951 0 1530300 -329.66951 -329.66951 0.44479187 0.53364297 0.41723212 0.38350051 -329.66951 0 1530400 -329.66951 -329.66951 0.26433025 -0.032518197 0.48709647 0.33841248 -329.66951 0 1530500 -329.66951 -329.66951 0.057056246 -0.07107874 0.1649279 0.077319583 -329.66951 0 1530530 -329.66951 -329.66951 0.028164019 0.039861203 6.9379395e-05 0.044561474 -329.66951 0 Loop time of 0.451533 on 1 procs for 533 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 = -329.66803889 -329.66950917 -329.66950917 Force two-norm initial, final = 0.651636 0.000103735 Force max component initial, final = 0.628665 5.53415e-05 Final line search alpha, max atom move = 1 5.53415e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3569 | 0.3569 | 0.3569 | 0.0 | 79.04 Neigh | 0.042439 | 0.042439 | 0.042439 | 0.0 | 9.40 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 2.92 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.11 Other | | 0.03843 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1530530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530530 -329.64511 -329.64511 111.21979 -8.394245 0.037337238 342.01626 -329.64511 0 1530600 -329.64579 -329.64579 -4.6547973 8.0556441 -20.597302 -1.4227341 -329.64579 0 1530700 -329.6458 -329.6458 -0.79814884 -0.66263193 -0.21939899 -1.5124156 -329.6458 0 1530800 -329.6458 -329.6458 -0.047857344 0.054296181 -0.15270669 -0.045161526 -329.6458 0 1530900 -329.6458 -329.6458 -0.3124401 -0.021101607 -0.41537114 -0.50084755 -329.6458 0 1531000 -329.6458 -329.6458 0.017108368 0.022976744 0.0084047882 0.019943572 -329.6458 0 1531100 -329.6458 -329.6458 0.001719158 0.0010031522 0.0026056488 0.0015486729 -329.6458 0 1531200 -329.6458 -329.6458 0.0026254473 -0.00086098875 0.010250418 -0.001513087 -329.6458 0 1531300 -329.6458 -329.6458 6.0834396e-05 6.2496045e-05 5.5058757e-05 6.4948387e-05 -329.6458 0 1531332 -329.6458 -329.6458 -3.9798227e-08 -2.4111613e-07 -1.4697041e-07 2.6869186e-07 -329.6458 0 Loop time of 0.65995 on 1 procs for 802 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645111997 -329.645797934 -329.645797934 Force two-norm initial, final = 0.439189 6.04618e-10 Force max component initial, final = 0.424839 3.33748e-10 Final line search alpha, max atom move = 1 3.33748e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5727 | 0.5727 | 0.5727 | 0.0 | 86.78 Neigh | 0.010623 | 0.010623 | 0.010623 | 0.0 | 1.61 Comm | 0.017865 | 0.017865 | 0.017865 | 0.0 | 2.71 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.05786 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1531332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531332 -329.63324 -329.63324 61.810412 11.345593 -1.4786751 175.56432 -329.63324 0 1531400 -329.63343 -329.63343 -6.5939659 -6.1885842 -7.9452325 -5.6480808 -329.63343 0 1531500 -329.63344 -329.63344 0.73701752 0.77911583 0.73231567 0.69962105 -329.63344 0 1531600 -329.63344 -329.63344 0.024454138 0.086545025 -0.073816145 0.060633535 -329.63344 0 1531700 -329.63344 -329.63344 -0.19505395 -0.26396465 -0.13914961 -0.18204757 -329.63344 0 1531800 -329.63344 -329.63344 0.023938038 -0.0032483393 0.044672709 0.030389746 -329.63344 0 1531900 -329.63344 -329.63344 9.5845352e-05 0.00013433284 0.00016935897 -1.6155759e-05 -329.63344 0 1532000 -329.63344 -329.63344 3.4468106e-07 -8.2547845e-09 7.5454014e-07 2.8775783e-07 -329.63344 0 1532043 -329.63344 -329.63344 -9.9440668e-09 -1.7110709e-08 -2.925787e-08 1.6536378e-08 -329.63344 0 Loop time of 0.586541 on 1 procs for 711 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 = -329.633242643 -329.633436824 -329.633436824 Force two-norm initial, final = 0.226324 6.15172e-10 Force max component initial, final = 0.2181 2.01097e-10 Final line search alpha, max atom move = 1 2.01097e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50903 | 0.50903 | 0.50903 | 0.0 | 86.79 Neigh | 0.011408 | 0.011408 | 0.011408 | 0.0 | 1.94 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 2.69 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.12 Other | | 0.04948 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1532043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532043 -329.63286 -329.63286 1.73701 1.6177494 -1.0720697 4.6653502 -329.63286 0 1532100 -329.63288 -329.63288 -0.59266123 -0.59250206 -0.02581111 -1.1596705 -329.63288 0 1532200 -329.63288 -329.63288 -0.41664912 -0.41717661 0.014030589 -0.84680135 -329.63288 0 1532300 -329.63288 -329.63288 -0.11166766 -0.20545363 -0.11368258 -0.015866771 -329.63288 0 1532400 -329.63288 -329.63288 -0.12584591 -0.28232991 -0.21856389 0.12335606 -329.63288 0 1532500 -329.63288 -329.63288 -0.018831056 -0.019415537 -0.017941595 -0.019136035 -329.63288 0 1532600 -329.63288 -329.63288 -0.0048663344 -0.0013646886 -0.0094352584 -0.0037990562 -329.63288 0 1532700 -329.63288 -329.63288 -0.00018706531 0.0012883606 -0.00059042418 -0.0012591324 -329.63288 0 1532724 -329.63288 -329.63288 -5.8966636e-06 2.6535763e-05 7.4539656e-06 -5.167972e-05 -329.63288 0 Loop time of 0.62452 on 1 procs for 681 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632862191 -329.632875795 -329.632875795 Force two-norm initial, final = 0.0167122 1.0872e-07 Force max component initial, final = 0.00615434 6.42045e-08 Final line search alpha, max atom move = 1 6.42045e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55754 | 0.55754 | 0.55754 | 0.0 | 89.27 Neigh | 0.0025079 | 0.0025079 | 0.0025079 | 0.0 | 0.40 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 2.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.11 Other | | 0.04896 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1532724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532724 -329.64396 -329.64396 -57.268466 -10.56477 -0.20270441 -161.03792 -329.64396 0 1532800 -329.64413 -329.64413 4.7980622 3.8628909 1.7038503 8.8274454 -329.64413 0 1532900 -329.64413 -329.64413 0.83688084 0.3700837 1.0701425 1.0704163 -329.64413 0 1533000 -329.64413 -329.64413 0.39114282 0.29317058 0.45386409 0.4263938 -329.64413 0 1533100 -329.64413 -329.64413 -0.25106474 -0.46055892 0.24625274 -0.53888804 -329.64413 0 1533200 -329.64413 -329.64413 0.0034710637 0.022830452 0.0054751398 -0.0178924 -329.64413 0 1533300 -329.64413 -329.64413 3.7228897e-05 3.5983403e-05 0.00024085918 -0.00016515589 -329.64413 0 1533344 -329.64413 -329.64413 2.2511913e-06 2.0668204e-06 6.1319819e-06 -1.4452284e-06 -329.64413 0 Loop time of 0.448159 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.643963994 -329.644130951 -329.644130951 Force two-norm initial, final = 0.20746 5.63755e-08 Force max component initial, final = 0.200066 1.25989e-08 Final line search alpha, max atom move = 1 1.25989e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38138 | 0.38138 | 0.38138 | 0.0 | 85.10 Neigh | 0.009948 | 0.009948 | 0.009948 | 0.0 | 2.22 Comm | 0.013546 | 0.013546 | 0.013546 | 0.0 | 3.02 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04264 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1533344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533344 -329.66617 -329.66617 -102.67786 4.9173289 -0.45541518 -312.49549 -329.66617 0 1533400 -329.66677 -329.66677 -6.1824075 -10.996289 0.93670887 -8.4876418 -329.66677 0 1533500 -329.66678 -329.66678 -0.083955531 0.75540452 -0.71429339 -0.29297772 -329.66678 0 1533600 -329.66678 -329.66678 -0.082066293 -0.46156779 0.20706854 0.0083003757 -329.66678 0 1533700 -329.66678 -329.66678 0.064178553 -0.45675317 0.40375567 0.24553316 -329.66678 0 1533800 -329.66678 -329.66678 -0.052122707 -0.029112828 -0.034030182 -0.093225111 -329.66678 0 1533900 -329.66678 -329.66678 -0.0013943774 0.032593474 0.018929912 -0.055706519 -329.66678 0 1534000 -329.66678 -329.66678 0.0017723261 -0.0065706153 0.0076199491 0.0042676446 -329.66678 0 1534100 -329.66678 -329.66678 5.5520226e-05 9.9164543e-05 5.9863519e-05 7.5326146e-06 -329.66678 0 1534190 -329.66678 -329.66678 -2.9845374e-06 -3.4281311e-06 -2.4447087e-06 -3.0807724e-06 -329.66678 0 Loop time of 0.797282 on 1 procs for 846 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.666172602 -329.666783008 -329.666783008 Force two-norm initial, final = 0.401249 6.65058e-09 Force max component initial, final = 0.38821 4.25826e-09 Final line search alpha, max atom move = 1 4.25826e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62353 | 0.62353 | 0.62353 | 0.0 | 78.21 Neigh | 0.018388 | 0.018388 | 0.018388 | 0.0 | 2.31 Comm | 0.03501 | 0.03501 | 0.03501 | 0.0 | 4.39 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.10 Other | | 0.1194 | | | 14.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1534190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534190 -329.69884 -329.69884 -140.33018 36.529335 -3.3639989 -454.15586 -329.69884 0 1534200 -329.6999 -329.6999 29.670148 13.844285 -28.441088 103.60725 -329.6999 0 1534300 -329.70014 -329.70014 -0.19850826 -1.4651948 -1.0022106 1.8718805 -329.70014 0 1534400 -329.70015 -329.70015 -0.24305677 0.10487986 -0.27013495 -0.56391521 -329.70015 0 1534500 -329.70015 -329.70015 -0.14150888 -0.21863988 -0.1186277 -0.087259047 -329.70015 0 1534600 -329.70015 -329.70015 -0.11751168 -0.17849332 -0.084751938 -0.089289768 -329.70015 0 1534700 -329.70015 -329.70015 -0.021684401 -0.015557749 -0.027778219 -0.021717234 -329.70015 0 1534741 -329.70015 -329.70015 0.0048610955 0.0028220056 0.01211175 -0.00035046874 -329.70015 0 Loop time of 0.553415 on 1 procs for 551 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 = -329.698840533 -329.700150903 -329.700150903 Force two-norm initial, final = 0.584712 1.64869e-05 Force max component initial, final = 0.564139 1.50429e-05 Final line search alpha, max atom move = 1 1.50429e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44725 | 0.44725 | 0.44725 | 0.0 | 80.82 Neigh | 0.031418 | 0.031418 | 0.031418 | 0.0 | 5.68 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 5.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.09 Other | | 0.04322 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534741 -329.74149 -329.74149 -183.36 56.114907 -10.432263 -595.76263 -329.74149 0 1534800 -329.74373 -329.74373 8.0522695 -4.0529271 5.5737914 22.635944 -329.74373 0 1534900 -329.74379 -329.74379 -2.4301475 -2.7779016 -4.4519299 -0.060610941 -329.74379 0 1535000 -329.74379 -329.74379 -0.37268713 -0.78732108 -0.64129417 0.31055387 -329.74379 0 1535100 -329.74379 -329.74379 0.00023569779 0.042797547 -0.037864607 -0.0042258461 -329.74379 0 1535200 -329.74379 -329.74379 -0.021491722 0.0062466866 -0.066171774 -0.0045500795 -329.74379 0 1535300 -329.74379 -329.74379 0.00014398534 0.00053233924 -1.4283686e-05 -8.6099531e-05 -329.74379 0 1535400 -329.74379 -329.74379 -1.0171381e-05 -8.9458527e-06 -6.2786366e-06 -1.5289654e-05 -329.74379 0 1535500 -329.74379 -329.74379 9.7772311e-08 3.9746435e-07 -2.5849242e-07 1.5434501e-07 -329.74379 0 1535600 -329.74379 -329.74379 -2.2892423e-08 -4.4376263e-08 2.2573106e-08 -4.6874111e-08 -329.74379 0 1535634 -329.74379 -329.74379 -3.014123e-09 -2.0484363e-09 -5.9163362e-10 -6.402299e-09 -329.74379 0 Loop time of 0.860096 on 1 procs for 893 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741488488 -329.743792884 -329.743792884 Force two-norm initial, final = 0.767742 9.19907e-12 Force max component initial, final = 0.739942 7.95239e-12 Final line search alpha, max atom move = 1 7.95239e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 83.57 Neigh | 0.050695 | 0.050695 | 0.050695 | 0.0 | 5.89 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.64 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.06685 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1535634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535634 -329.79419 -329.79419 -236.88904 52.331108 -22.279414 -740.7188 -329.79419 0 1535700 -329.79778 -329.79778 -14.155637 4.7670776 -46.976233 -0.25775651 -329.79778 0 1535800 -329.79783 -329.79783 2.4563613 3.3782565 2.5012556 1.4895719 -329.79783 0 1535900 -329.79783 -329.79783 0.5475361 0.59043753 0.42121193 0.63095883 -329.79783 0 1536000 -329.79783 -329.79783 -0.013402893 0.3262484 -0.32021986 -0.04623722 -329.79783 0 1536097 -329.79783 -329.79783 0.003018872 0.0061814013 -0.0013853119 0.0042605266 -329.79783 0 Loop time of 0.363241 on 1 procs for 463 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 = -329.794188145 -329.797831769 -329.797831769 Force two-norm initial, final = 0.952713 9.58693e-06 Force max component initial, final = 0.91982 7.67337e-06 Final line search alpha, max atom move = 1 7.67337e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28429 | 0.28429 | 0.28429 | 0.0 | 78.27 Neigh | 0.034098 | 0.034098 | 0.034098 | 0.0 | 9.39 Comm | 0.01219 | 0.01219 | 0.01219 | 0.0 | 3.36 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.12 Other | | 0.03217 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1536097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536097 -329.85751 -329.85751 -295.64507 32.259423 -36.582498 -882.61212 -329.85751 0 1536100 -329.85822 -329.85822 311.53638 57.530369 155.57426 721.50451 -329.85822 0 1536200 -329.8628 -329.8628 -2.482689 2.7335679 13.840342 -24.021977 -329.8628 0 1536300 -329.86281 -329.86281 0.08913223 0.70312572 0.28571303 -0.72144207 -329.86281 0 1536400 -329.86281 -329.86281 0.23686548 0.48744955 0.55369646 -0.33054956 -329.86281 0 1536500 -329.86281 -329.86281 0.0049638754 0.022231709 0.059086503 -0.066426586 -329.86281 0 1536600 -329.86281 -329.86281 -0.0044922911 -0.0038949377 -0.006962546 -0.0026193895 -329.86281 0 1536698 -329.86281 -329.86281 -1.7034389e-06 -8.3945994e-06 -4.4948081e-06 7.7790909e-06 -329.86281 0 Loop time of 0.651127 on 1 procs for 601 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 = -329.857509006 -329.862810651 -329.862810651 Force two-norm initial, final = 1.1334 3.75363e-08 Force max component initial, final = 1.09577 1.17944e-08 Final line search alpha, max atom move = 1 1.17944e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52239 | 0.52239 | 0.52239 | 0.0 | 80.23 Neigh | 0.034085 | 0.034085 | 0.034085 | 0.0 | 5.23 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 2.31 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.08 Other | | 0.07894 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536698 -329.93189 -329.93189 -346.15479 12.236022 -46.951261 -1003.7491 -329.93189 0 1536700 -329.9325 -329.9325 -77.655898 -121.12702 -129.07838 17.237698 -329.9325 0 1536800 -329.93893 -329.93893 -9.4165195 -6.4962632 -12.358736 -9.3945594 -329.93893 0 1536900 -329.93896 -329.93896 0.4592334 0.33961313 -0.80986333 1.8479504 -329.93896 0 1537000 -329.93896 -329.93896 0.091994672 0.069672139 0.12579177 0.080520107 -329.93896 0 1537100 -329.93896 -329.93896 -0.0041462096 -0.044273014 0.012715025 0.019119361 -329.93896 0 1537200 -329.93896 -329.93896 -5.3627408e-06 -0.00058205594 0.00098776839 -0.00042180067 -329.93896 0 1537300 -329.93896 -329.93896 3.3063713e-06 -1.4932285e-05 3.655324e-06 2.1196075e-05 -329.93896 0 1537400 -329.93896 -329.93896 2.4718326e-08 -1.069273e-07 2.2450247e-07 -4.3420195e-08 -329.93896 0 1537500 -329.93896 -329.93896 -4.7655352e-09 -8.2588328e-09 -7.3239166e-09 1.2861438e-09 -329.93896 0 1537523 -329.93896 -329.93896 -5.650378e-09 -2.6964763e-09 -3.0897847e-09 -1.1164873e-08 -329.93896 0 Loop time of 0.910475 on 1 procs for 825 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 = -329.931893074 -329.938959064 -329.938959064 Force two-norm initial, final = 1.28879 1.58404e-11 Force max component initial, final = 1.24581 1.38593e-11 Final line search alpha, max atom move = 1 1.38593e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76317 | 0.76317 | 0.76317 | 0.0 | 83.82 Neigh | 0.030397 | 0.030397 | 0.030397 | 0.0 | 3.34 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.21 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.08 Other | | 0.09587 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1537523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537523 -330.0164 -330.0164 -375.71451 3.0927036 -47.37184 -1082.8644 -330.0164 0 1537600 -330.02487 -330.02487 27.310893 -0.71040958 60.309002 22.334086 -330.02487 0 1537700 -330.02497 -330.02497 -0.048001314 0.38635407 -0.85781191 0.32745391 -330.02497 0 1537800 -330.02497 -330.02497 -0.36755186 -0.92398345 -0.30619364 0.1275215 -330.02497 0 1537900 -330.02498 -330.02498 -1.3932047 -1.8427747 -0.037143374 -2.2996962 -330.02498 0 1538000 -330.02498 -330.02498 -0.08664387 0.0096246596 -0.19448158 -0.075074688 -330.02498 0 1538100 -330.02498 -330.02498 -0.0062131169 -0.0093320047 -0.0024869252 -0.006820421 -330.02498 0 1538200 -330.02498 -330.02498 -0.0015526508 -0.0018020506 -0.00040962004 -0.0024462818 -330.02498 0 1538300 -330.02498 -330.02498 -4.797799e-08 -7.2292362e-08 -5.8805295e-08 -1.2836313e-08 -330.02498 0 1538382 -330.02498 -330.02498 5.7030337e-08 3.1659125e-08 7.2095483e-08 6.7336403e-08 -330.02498 0 Loop time of 1.01046 on 1 procs for 859 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016403029 -330.02497564 -330.02497564 Force two-norm initial, final = 1.39144 1.29573e-10 Force max component initial, final = 1.34356 8.94234e-11 Final line search alpha, max atom move = 1 8.94234e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86601 | 0.86601 | 0.86601 | 0.0 | 85.70 Neigh | 0.052279 | 0.052279 | 0.052279 | 0.0 | 5.17 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.35 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.06738 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538382 -330.10785 -330.10785 -386.33269 -7.4318497 -39.345938 -1112.2203 -330.10785 0 1538400 -330.11649 -330.11649 140.88874 79.164414 322.61954 20.882263 -330.11649 0 1538500 -330.11741 -330.11741 -17.436764 -8.4192814 -22.811585 -21.079426 -330.11741 0 1538600 -330.11742 -330.11742 -0.0080078901 -0.035089821 -0.078316199 0.089382349 -330.11742 0 1538700 -330.11742 -330.11742 0.20514432 0.45321469 0.293049 -0.13083074 -330.11742 0 1538800 -330.11742 -330.11742 -0.17424056 0.38170898 -0.60915167 -0.29527899 -330.11742 0 1538900 -330.11742 -330.11742 -0.051535192 -0.074837078 -0.019384527 -0.060383971 -330.11742 0 1539000 -330.11742 -330.11742 0.057273641 0.021375367 0.10902059 0.041424966 -330.11742 0 1539100 -330.11742 -330.11742 -0.18770143 -0.26334685 -0.115345 -0.18441244 -330.11742 0 1539200 -330.11742 -330.11742 -0.0030753587 -0.0024761445 -0.0026929225 -0.0040570092 -330.11742 0 1539300 -330.11742 -330.11742 4.1826127e-06 -3.4187863e-07 -1.1119037e-06 1.400162e-05 -330.11742 0 1539400 -330.11742 -330.11742 8.1041825e-09 6.7921749e-09 1.0033078e-07 -8.281041e-08 -330.11742 0 1539499 -330.11742 -330.11742 -2.5416e-09 -1.1750389e-08 -1.8620011e-09 5.9875903e-09 -330.11742 0 Loop time of 1.13667 on 1 procs for 1117 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 = -330.107851967 -330.117419754 -330.117419754 Force two-norm initial, final = 1.43104 1.74316e-11 Force max component initial, final = 1.37951 1.45659e-11 Final line search alpha, max atom move = 1 1.45659e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94171 | 0.94171 | 0.94171 | 0.0 | 82.85 Neigh | 0.04251 | 0.04251 | 0.04251 | 0.0 | 3.74 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 4.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.10 Other | | 0.1054 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 98 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 : 1539499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539499 -330.20125 -330.20125 -385.95829 -36.633778 -27.05832 -1094.1828 -330.20125 0 1539500 -330.20174 -330.20174 327.24513 482.84488 480.08849 18.802016 -330.20174 0 1539600 -330.21109 -330.21109 -1.9527649 -25.919925 24.359984 -4.2983541 -330.21109 0 1539700 -330.21117 -330.21117 -12.156482 -24.728047 2.6609436 -14.402342 -330.21117 0 1539800 -330.21117 -330.21117 -0.57254487 -0.13970575 -1.0958038 -0.48212502 -330.21117 0 1539900 -330.21117 -330.21117 -0.37432118 -0.47196687 -0.25004581 -0.40095085 -330.21117 0 1540000 -330.21117 -330.21117 0.009601698 0.036884802 0.0091419059 -0.017221614 -330.21117 0 1540100 -330.21117 -330.21117 0.018528026 0.020779928 0.016730827 0.018073322 -330.21117 0 1540200 -330.21117 -330.21117 0.00061001446 -0.00047068823 0.0010147657 0.001285966 -330.21117 0 1540300 -330.21117 -330.21117 -6.1118762e-09 -2.1810192e-08 -8.800504e-09 1.2275067e-08 -330.21117 0 1540356 -330.21117 -330.21117 8.3403625e-09 3.8702314e-09 8.1063975e-09 1.3044459e-08 -330.21117 0 Loop time of 0.744616 on 1 procs for 857 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201250399 -330.211168813 -330.211168813 Force two-norm initial, final = 1.41067 2.10868e-11 Force max component initial, final = 1.35667 1.61776e-11 Final line search alpha, max atom move = 1 1.61776e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59587 | 0.59587 | 0.59587 | 0.0 | 80.02 Neigh | 0.056326 | 0.056326 | 0.056326 | 0.0 | 7.56 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 3.11 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06825 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1540356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540356 -330.29045 -330.29045 -369.90249 -80.634696 -7.944489 -1021.1283 -330.29045 0 1540400 -330.29956 -330.29956 -22.147227 -24.703256 -59.913215 18.174789 -330.29956 0 1540500 -330.29981 -330.29981 0.38987276 1.3853555 -0.7534677 0.53773046 -330.29981 0 1540600 -330.29981 -330.29981 -0.076263334 -0.18315684 -0.97717999 0.93154682 -330.29981 0 1540700 -330.29981 -330.29981 -0.034006676 0.19179037 -0.19865702 -0.095153374 -330.29981 0 1540800 -330.29981 -330.29981 0.0082099425 0.007473126 0.088881485 -0.071724783 -330.29981 0 1540900 -330.29981 -330.29981 0.14208094 0.030113029 0.13832735 0.25780245 -330.29981 0 1541000 -330.29981 -330.29981 -0.00051541926 -0.0091077517 -0.0094547706 0.017016265 -330.29981 0 1541100 -330.29981 -330.29981 3.4644404e-05 4.1723955e-05 0.00014340179 -8.1192529e-05 -330.29981 0 1541200 -330.29981 -330.29981 1.5640633e-05 5.7541589e-06 2.5957376e-05 1.5210365e-05 -330.29981 0 1541300 -330.29981 -330.29981 7.3504475e-09 -3.0627316e-09 1.2361548e-08 1.2752526e-08 -330.29981 0 1541349 -330.29981 -330.29981 7.4344807e-10 8.124517e-09 -7.5594165e-09 1.6652437e-09 -330.29981 0 Loop time of 1.03916 on 1 procs for 993 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 = -330.290454751 -330.299809401 -330.299809401 Force two-norm initial, final = 1.32142 1.58531e-11 Force max component initial, final = 1.26568 1.0065e-11 Final line search alpha, max atom move = 1 1.0065e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86253 | 0.86253 | 0.86253 | 0.0 | 83.00 Neigh | 0.036153 | 0.036153 | 0.036153 | 0.0 | 3.48 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 2.53 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.10 Other | | 0.1129 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1541349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541349 -330.36807 -330.36807 -321.96466 -121.07248 24.049543 -868.87103 -330.36807 0 1541400 -330.37535 -330.37535 -8.4403807 5.4854816 -33.605014 2.7983905 -330.37535 0 1541500 -330.37557 -330.37557 2.5217863 2.4269824 2.5461817 2.5921948 -330.37557 0 1541600 -330.37557 -330.37557 0.33439953 0.26233219 0.040349886 0.70051652 -330.37557 0 1541700 -330.37557 -330.37557 -0.23476117 -0.25406591 -0.19606123 -0.25415636 -330.37557 0 1541800 -330.37557 -330.37557 -0.01002245 -0.08792767 0.15967948 -0.10181916 -330.37557 0 1541900 -330.37557 -330.37557 -0.00092348476 -0.00024596035 0.00022903532 -0.0027535293 -330.37557 0 1541956 -330.37557 -330.37557 -0.0007037131 -0.00082291407 -0.0006493072 -0.00063891804 -330.37557 0 Loop time of 1.01955 on 1 procs for 607 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368074335 -330.375572482 -330.375572482 Force two-norm initial, final = 1.13318 1.53602e-06 Force max component initial, final = 1.07662 1.01924e-06 Final line search alpha, max atom move = 1 1.01924e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81235 | 0.81235 | 0.81235 | 0.0 | 79.68 Neigh | 0.098295 | 0.098295 | 0.098295 | 0.0 | 9.64 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.07591 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1541956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541956 -330.42599 -330.42599 -226.6412 -140.55243 67.493038 -606.86422 -330.42599 0 1542000 -330.4301 -330.4301 2.694456 2.1287297 4.277672 1.6769665 -330.4301 0 1542100 -330.43025 -330.43025 -0.51669927 3.8866388 -3.3532082 -2.0835284 -330.43025 0 1542200 -330.43026 -330.43026 -1.0519505 -1.2910705 -1.1829825 -0.68179852 -330.43026 0 1542300 -330.43026 -330.43026 -0.10748586 -0.13807031 -0.12475233 -0.059634948 -330.43026 0 1542400 -330.43026 -330.43026 -0.00012953727 0.0013171308 0.00013231246 -0.0018380551 -330.43026 0 1542402 -330.43026 -330.43026 -0.001916345 -0.0028136534 -0.0019392403 -0.0009961412 -330.43026 0 Loop time of 0.752171 on 1 procs for 446 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425991741 -330.430255282 -330.430255282 Force two-norm initial, final = 0.809246 4.75013e-06 Force max component initial, final = 0.751756 3.48456e-06 Final line search alpha, max atom move = 1 3.48456e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57352 | 0.57352 | 0.57352 | 0.0 | 76.25 Neigh | 0.062281 | 0.062281 | 0.062281 | 0.0 | 8.28 Comm | 0.052806 | 0.052806 | 0.052806 | 0.0 | 7.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.06303 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 1542402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542402 -330.45798 -330.45798 -92.224328 -133.49752 113.9154 -257.09086 -330.45798 0 1542500 -330.45894 -330.45894 1.4694674 0.60679678 -5.8672721 9.6688774 -330.45894 0 1542600 -330.45895 -330.45895 0.47549588 0.85965565 0.63422056 -0.067388559 -330.45895 0 1542700 -330.45896 -330.45896 -0.32904466 -0.18307761 -0.71121658 -0.092839775 -330.45896 0 1542800 -330.45896 -330.45896 -0.061490342 0.058637118 -0.42554988 0.18244173 -330.45896 0 1542900 -330.45896 -330.45896 -0.0028663054 -0.0028055047 0.0077752106 -0.013568622 -330.45896 0 1542935 -330.45896 -330.45896 -0.016926577 -0.014140746 -0.052770764 0.016131779 -330.45896 0 Loop time of 0.71571 on 1 procs for 533 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457982106 -330.458955563 -330.458955563 Force two-norm initial, final = 0.399741 7.35357e-05 Force max component initial, final = 0.318404 6.5337e-05 Final line search alpha, max atom move = 1 6.5337e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54989 | 0.54989 | 0.54989 | 0.0 | 76.83 Neigh | 0.077993 | 0.077993 | 0.077993 | 0.0 | 10.90 Comm | 0.036112 | 0.036112 | 0.036112 | 0.0 | 5.05 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.0511 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1542935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542935 -330.46222 -330.46222 49.791176 -129.17801 170.94245 107.60909 -330.46222 0 1543000 -330.46245 -330.46245 0.019622734 -0.19768025 -0.52544769 0.78199615 -330.46245 0 1543100 -330.46245 -330.46245 -0.8977381 -0.80050666 -2.3758605 0.48315285 -330.46245 0 1543200 -330.46246 -330.46246 -0.029858237 3.8750351e-05 -0.098311026 0.0086975653 -330.46246 0 1543300 -330.46246 -330.46246 0.013769021 0.013174306 0.014308091 0.013824666 -330.46246 0 1543400 -330.46246 -330.46246 3.434261e-07 4.3449007e-07 7.122786e-07 -1.1649037e-07 -330.46246 0 1543444 -330.46246 -330.46246 7.4104533e-07 4.1002732e-07 -5.2170218e-07 2.3348109e-06 -330.46246 0 Loop time of 0.368022 on 1 procs for 509 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 = -330.46222436 -330.462455308 -330.462455308 Force two-norm initial, final = 0.301712 3.01009e-09 Force max component initial, final = 0.211691 2.89131e-09 Final line search alpha, max atom move = 1 2.89131e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31086 | 0.31086 | 0.31086 | 0.0 | 84.47 Neigh | 0.0090432 | 0.0090432 | 0.0090432 | 0.0 | 2.46 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 3.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.12 Other | | 0.0363 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1543444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543444 -330.44211 -330.44211 160.53268 -144.38798 219.46166 406.52435 -330.44211 0 1543500 -330.44354 -330.44354 1.8723718 0.45298723 9.6216479 -4.4575199 -330.44354 0 1543600 -330.44357 -330.44357 -0.16875081 -0.91228889 5.5403122 -5.1342757 -330.44357 0 1543700 -330.44357 -330.44357 -0.16562507 -0.17094351 -0.45171969 0.12578798 -330.44357 0 1543800 -330.44357 -330.44357 -0.17401781 1.0673155 -0.018397825 -1.570971 -330.44357 0 1543900 -330.44357 -330.44357 -0.00092466099 0.022045984 -0.015763823 -0.0090561436 -330.44357 0 1544000 -330.44357 -330.44357 -7.5631765e-05 0.00027565787 -0.00099621973 0.00049366657 -330.44357 0 1544060 -330.44357 -330.44357 -8.5679505e-05 -0.00014690675 -9.3305054e-05 -1.6826713e-05 -330.44357 0 Loop time of 0.635406 on 1 procs for 616 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 = -330.442105665 -330.443566569 -330.443566569 Force two-norm initial, final = 0.618255 2.46825e-07 Force max component initial, final = 0.503449 1.82008e-07 Final line search alpha, max atom move = 1 1.82008e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51731 | 0.51731 | 0.51731 | 0.0 | 81.41 Neigh | 0.043633 | 0.043633 | 0.043633 | 0.0 | 6.87 Comm | 0.030675 | 0.030675 | 0.030675 | 0.0 | 4.83 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.08 Other | | 0.04314 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1544060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544060 -330.40577 -330.40577 209.11786 -163.91218 231.59228 559.67348 -330.40577 0 1544100 -330.40821 -330.40821 -16.443386 -9.9450618 7.4356503 -46.820746 -330.40821 0 1544200 -330.40832 -330.40832 -0.16851392 1.2865356 -2.310419 0.51834164 -330.40832 0 1544300 -330.40832 -330.40832 -0.81187379 -1.6281523 -0.59198023 -0.21548884 -330.40832 0 1544400 -330.40832 -330.40832 -0.64787691 -0.1169025 -1.2400859 -0.58664234 -330.40832 0 1544500 -330.40832 -330.40832 0.030336583 0.037189251 0.0091662027 0.044654295 -330.40832 0 1544600 -330.40832 -330.40832 -0.0002948529 -0.00023109897 -0.00069914261 4.5682872e-05 -330.40832 0 1544700 -330.40832 -330.40832 1.0218012e-06 1.9961393e-05 -3.5596101e-06 -1.3336379e-05 -330.40832 0 1544800 -330.40832 -330.40832 -1.7865576e-07 -1.9186652e-07 -2.2748648e-07 -1.166143e-07 -330.40832 0 1544868 -330.40832 -330.40832 -7.0145896e-09 -5.9442719e-08 -6.2936437e-08 1.0133539e-07 -330.40832 0 Loop time of 0.794787 on 1 procs for 808 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.405773508 -330.408320762 -330.408320762 Force two-norm initial, final = 0.804402 1.78276e-10 Force max component initial, final = 0.69319 1.25491e-10 Final line search alpha, max atom move = 1 1.25491e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 84.47 Neigh | 0.032437 | 0.032437 | 0.032437 | 0.0 | 4.08 Comm | 0.030513 | 0.030513 | 0.030513 | 0.0 | 3.84 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.09 Other | | 0.05956 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1544868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544868 -330.44703 -330.44703 -169.51276 -33.408708 -3.4898049 -471.63977 -330.44703 0 1544900 -330.44906 -330.44906 59.616692 75.166894 18.837112 84.846069 -330.44906 0 1545000 -330.44915 -330.44915 -1.3740433 -1.0669554 0.5848218 -3.6399963 -330.44915 0 1545100 -330.44915 -330.44915 0.29655078 0.70884399 -0.015394725 0.19620307 -330.44915 0 1545200 -330.44915 -330.44915 0.031197462 0.098498603 -0.014264915 0.0093586971 -330.44915 0 1545300 -330.44915 -330.44915 0.10103858 0.0093739763 0.03308889 0.26065288 -330.44915 0 1545400 -330.44915 -330.44915 0.16422053 0.20912787 0.10030295 0.18323079 -330.44915 0 1545500 -330.44915 -330.44915 0.055814261 0.086599537 -0.0025132264 0.083356473 -330.44915 0 1545600 -330.44915 -330.44915 0.00050438505 0.0020635931 0.0012408441 -0.001791282 -330.44915 0 1545700 -330.44915 -330.44915 -8.5124564e-05 -0.00018159125 -0.00019304563 0.00011926318 -330.44915 0 1545755 -330.44915 -330.44915 -2.8781685e-08 5.8205888e-08 1.2156425e-07 -2.6611519e-07 -330.44915 0 Loop time of 0.820467 on 1 procs for 887 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447032733 -330.449148449 -330.449148449 Force two-norm initial, final = 0.611573 3.74472e-10 Force max component initial, final = 0.584236 3.29696e-10 Final line search alpha, max atom move = 1 3.29696e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69669 | 0.69669 | 0.69669 | 0.0 | 84.91 Neigh | 0.028821 | 0.028821 | 0.028821 | 0.0 | 3.51 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 2.62 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07242 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545755 -330.40656 -330.40656 199.24502 -185.38755 237.62572 545.49688 -330.40656 0 1545800 -330.40894 -330.40894 -3.4285743 -12.369398 -3.0033808 5.0870555 -330.40894 0 1545900 -330.40899 -330.40899 1.4345937 1.7588127 2.0471504 0.49781797 -330.40899 0 1546000 -330.409 -330.409 -0.3406343 -0.10920917 -0.86531907 -0.047374659 -330.409 0 1546100 -330.409 -330.409 -0.021617349 -0.085411746 -0.095126178 0.11568588 -330.409 0 1546200 -330.409 -330.409 0.033116604 0.04510317 0.0085875027 0.045659139 -330.409 0 1546300 -330.409 -330.409 8.0254541e-06 2.8236022e-05 1.6853545e-05 -2.1013205e-05 -330.409 0 1546400 -330.409 -330.409 -3.711778e-08 -2.6337514e-08 -3.3231824e-08 -5.1784002e-08 -330.409 0 1546464 -330.409 -330.409 -6.2967894e-10 3.527716e-10 3.9075153e-09 -6.1493237e-09 -330.409 0 Loop time of 0.540812 on 1 procs for 709 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 = -330.406556147 -330.408998189 -330.408998189 Force two-norm initial, final = 0.798272 1.68621e-11 Force max component initial, final = 0.675639 7.61524e-12 Final line search alpha, max atom move = 1 7.61524e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44272 | 0.44272 | 0.44272 | 0.0 | 81.86 Neigh | 0.029765 | 0.029765 | 0.029765 | 0.0 | 5.50 Comm | 0.017411 | 0.017411 | 0.017411 | 0.0 | 3.22 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.12 Other | | 0.05013 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1546464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546464 -330.3617 -330.3617 197.09147 -174.48248 214.2812 551.4757 -330.3617 0 1546500 -330.36402 -330.36402 -3.7841943 -5.1491517 -5.6850643 -0.51836692 -330.36402 0 1546600 -330.36411 -330.36411 0.72618696 0.78666358 0.22206207 1.1698352 -330.36411 0 1546700 -330.36411 -330.36411 -0.26007118 -0.42937776 -0.48221914 0.13138335 -330.36411 0 1546800 -330.36411 -330.36411 -0.075249879 -0.069379491 -0.17544025 0.019070106 -330.36411 0 1546900 -330.36411 -330.36411 -0.013841686 -0.012631353 0.05516023 -0.084053934 -330.36411 0 1547000 -330.36411 -330.36411 -1.5910315e-05 -0.00045437903 0.00021781174 0.00018883635 -330.36411 0 1547100 -330.36411 -330.36411 -9.9436777e-06 -9.2770242e-06 -1.0726189e-05 -9.8278195e-06 -330.36411 0 1547200 -330.36411 -330.36411 -6.4636855e-09 -6.7336345e-09 -1.0733943e-08 -1.9234795e-09 -330.36411 0 1547249 -330.36411 -330.36411 -4.039966e-09 -1.1603085e-08 -6.7770805e-09 6.260267e-09 -330.36411 0 Loop time of 0.731431 on 1 procs for 785 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 = -330.361697965 -330.364107112 -330.364107112 Force two-norm initial, final = 0.791027 2.12235e-11 Force max component initial, final = 0.683133 1.4379e-11 Final line search alpha, max atom move = 1 1.4379e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63228 | 0.63228 | 0.63228 | 0.0 | 86.44 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 2.98 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 2.59 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.11 Other | | 0.0575 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1547249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547249 -330.31778 -330.31778 182.86557 -140.94529 182.56306 506.97894 -330.31778 0 1547300 -330.31974 -330.31974 0.62480316 2.312839 -1.7346393 1.2962099 -330.31974 0 1547400 -330.31977 -330.31977 -3.5105064 -0.6218222 -2.7516546 -7.1580425 -330.31977 0 1547500 -330.31977 -330.31977 -0.35677727 0.45845761 -1.1273499 -0.40143955 -330.31977 0 1547600 -330.31977 -330.31977 -0.055353366 -0.000461964 -0.12181845 -0.043779685 -330.31977 0 1547700 -330.31977 -330.31977 0.0083181029 -0.0043681354 -0.066678657 0.096001102 -330.31977 0 1547800 -330.31977 -330.31977 8.1608252e-06 4.5866915e-05 -1.7629085e-06 -1.962153e-05 -330.31977 0 1547900 -330.31977 -330.31977 5.8886554e-06 7.3861026e-06 3.8541529e-06 6.4257108e-06 -330.31977 0 1548000 -330.31977 -330.31977 1.2663845e-07 1.312617e-07 1.1857431e-07 1.3007933e-07 -330.31977 0 1548017 -330.31977 -330.31977 1.0225401e-08 1.6403897e-08 -6.6862971e-09 2.0958604e-08 -330.31977 0 Loop time of 0.717601 on 1 procs for 768 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317775399 -330.319770306 -330.319770306 Force two-norm initial, final = 0.71504 3.74315e-11 Force max component initial, final = 0.628094 2.59624e-11 Final line search alpha, max atom move = 1 2.59624e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59957 | 0.59957 | 0.59957 | 0.0 | 83.55 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 3.34 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.54 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.07493 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1548017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548017 -330.27886 -330.27886 163.27905 -85.315765 146.74517 428.40773 -330.27886 0 1548100 -330.28026 -330.28026 -7.7124353 10.578138 -13.04739 -20.668053 -330.28026 0 1548200 -330.28027 -330.28027 -2.3114535 -0.65074482 -1.9681211 -4.3154946 -330.28027 0 1548300 -330.28027 -330.28027 -0.61334315 -0.95590523 0.75087195 -1.6349962 -330.28027 0 1548400 -330.28027 -330.28027 0.73042706 0.88827687 0.52030106 0.78270326 -330.28027 0 1548500 -330.28027 -330.28027 -0.050657125 -0.035282494 -0.046016021 -0.070672862 -330.28027 0 1548600 -330.28027 -330.28027 -0.014251431 -0.024238154 0.024987287 -0.043503427 -330.28027 0 1548700 -330.28027 -330.28027 -0.03352974 -0.07944107 -0.030108838 0.0089606894 -330.28027 0 1548800 -330.28027 -330.28027 -0.00042467048 -0.00036624101 0.00021356969 -0.0011213401 -330.28027 0 1548818 -330.28027 -330.28027 0.0009970631 -0.0012688739 -0.00043404622 0.0046941094 -330.28027 0 Loop time of 0.621586 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 = -330.278855257 -330.280271598 -330.280271598 Force two-norm initial, final = 0.59256 6.17497e-06 Force max component initial, final = 0.530818 5.81576e-06 Final line search alpha, max atom move = 1 5.81576e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52412 | 0.52412 | 0.52412 | 0.0 | 84.32 Neigh | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.73 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 3.10 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.13 Other | | 0.06028 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1548818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548818 -330.24809 -330.24809 135.82162 -25.059964 107.41393 325.1109 -330.24809 0 1548900 -330.24891 -330.24891 1.6634864 1.7240062 1.3259999 1.940453 -330.24891 0 1549000 -330.24892 -330.24892 -0.31307807 -0.34031897 -0.067268585 -0.53164665 -330.24892 0 1549100 -330.24892 -330.24892 -0.046671347 -0.0051955816 -0.085198508 -0.049619952 -330.24892 0 1549200 -330.24892 -330.24892 -0.0036178537 0.0013770773 -0.013865478 0.0016348399 -330.24892 0 1549284 -330.24892 -330.24892 -0.00096048305 -0.0022383207 -0.0012071424 0.00056401399 -330.24892 0 Loop time of 0.680591 on 1 procs for 466 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.248088149 -330.24891507 -330.24891507 Force two-norm initial, final = 0.442381 3.72319e-06 Force max component initial, final = 0.402875 2.77413e-06 Final line search alpha, max atom move = 1 2.77413e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54291 | 0.54291 | 0.54291 | 0.0 | 79.77 Neigh | 0.017211 | 0.017211 | 0.017211 | 0.0 | 2.53 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 4.40 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.06 Other | | 0.09001 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1549284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549284 -330.22753 -330.22753 92.215294 11.166934 64.188949 201.29 -330.22753 0 1549300 -330.22784 -330.22784 -4.79465 -1.6842 -12.914451 0.21470057 -330.22784 0 1549400 -330.22786 -330.22786 0.64514875 2.1558335 0.037986551 -0.25837384 -330.22786 0 1549500 -330.22786 -330.22786 0.49608773 0.43834848 0.93118272 0.118732 -330.22786 0 1549600 -330.22786 -330.22786 0.11520331 0.2048163 0.26759257 -0.12679894 -330.22786 0 1549700 -330.22786 -330.22786 -0.0013631623 -0.011056718 -0.0091382257 0.016105457 -330.22786 0 1549761 -330.22786 -330.22786 9.3599019e-06 -0.00031469311 0.00043637602 -9.3603202e-05 -330.22786 0 Loop time of 0.440882 on 1 procs for 477 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 = -330.227525557 -330.227861198 -330.227861198 Force two-norm initial, final = 0.273374 8.92883e-07 Force max component initial, final = 0.249462 5.40851e-07 Final line search alpha, max atom move = 1 5.40851e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37798 | 0.37798 | 0.37798 | 0.0 | 85.73 Neigh | 0.014202 | 0.014202 | 0.014202 | 0.0 | 3.22 Comm | 0.011849 | 0.011849 | 0.011849 | 0.0 | 2.69 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.03629 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549761 -330.2181 -330.2181 29.425544 7.5552918 18.311699 62.409641 -330.2181 0 1549800 -330.21815 -330.21815 -0.0038385177 -0.78753652 -0.33381856 1.1098395 -330.21815 0 1549900 -330.21815 -330.21815 -0.49455046 -0.44403715 -0.21119189 -0.82842235 -330.21815 0 1550000 -330.21815 -330.21815 -0.26850844 -0.31250361 -0.11117307 -0.38184863 -330.21815 0 1550100 -330.21815 -330.21815 -0.088315452 0.011287819 -0.13787308 -0.1383611 -330.21815 0 1550200 -330.21815 -330.21815 -0.0042076594 -0.0058504447 -0.019834526 0.013061993 -330.21815 0 1550300 -330.21815 -330.21815 0.0079436797 0.0063052212 0.0094498553 0.0080759628 -330.21815 0 1550388 -330.21815 -330.21815 -0.00095278043 -0.0010466145 -0.001644975 -0.00016675177 -330.21815 0 Loop time of 0.519774 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 = -330.218099616 -330.218148709 -330.218148709 Force two-norm initial, final = 0.0865169 2.43467e-06 Force max component initial, final = 0.077351 2.03885e-06 Final line search alpha, max atom move = 1 2.03885e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44413 | 0.44413 | 0.44413 | 0.0 | 85.45 Neigh | 0.0070205 | 0.0070205 | 0.0070205 | 0.0 | 1.35 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 3.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.13 Other | | 0.0522 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 18 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 : 1550388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550388 -330.22003 -330.22003 -42.43951 -18.640319 -27.895693 -80.782518 -330.22003 0 1550400 -330.22007 -330.22007 0.34207714 17.461346 2.3195858 -18.7547 -330.22007 0 1550500 -330.22008 -330.22008 1.1223524 1.5499364 -0.20684607 2.0239669 -330.22008 0 1550600 -330.22008 -330.22008 1.1010698 0.79624189 2.6235531 -0.11658564 -330.22008 0 1550700 -330.22008 -330.22008 0.29168598 -0.27209413 0.53973837 0.60741371 -330.22008 0 1550800 -330.22008 -330.22008 -0.032640209 0.012605629 0.19397784 -0.3045041 -330.22008 0 1550900 -330.22008 -330.22008 0.0010892171 -0.0091567181 0.0045085166 0.0079158528 -330.22008 0 1550922 -330.22008 -330.22008 -0.0089444035 -0.0071091571 -0.01455346 -0.0051705932 -330.22008 0 Loop time of 0.411071 on 1 procs for 534 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220027647 -330.22008088 -330.22008088 Force two-norm initial, final = 0.112196 2.11236e-05 Force max component initial, final = 0.100125 1.80374e-05 Final line search alpha, max atom move = 1 1.80374e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34823 | 0.34823 | 0.34823 | 0.0 | 84.71 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 2.47 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.12 Other | | 0.03963 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1550922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550922 -330.23318 -330.23318 -104.34663 -26.608678 -71.896255 -214.53495 -330.23318 0 1551000 -330.23352 -330.23352 -0.813961 -4.4843126 -0.35257784 2.3950074 -330.23352 0 1551100 -330.23352 -330.23352 0.17176611 0.57548223 -0.29799105 0.23780716 -330.23352 0 1551200 -330.23352 -330.23352 0.088877633 -0.016741173 0.45739421 -0.17402014 -330.23352 0 1551300 -330.23352 -330.23352 -0.0081011571 -0.0023576379 -0.0053250342 -0.016620799 -330.23352 0 1551400 -330.23352 -330.23352 0.0077343827 0.0068537326 0.01017393 0.0061754858 -330.23352 0 1551500 -330.23352 -330.23352 -2.6086396e-06 -4.6962344e-06 -4.8668697e-06 1.7371853e-06 -330.23352 0 1551600 -330.23352 -330.23352 -3.3605181e-07 -4.0567404e-08 -5.4060771e-07 -4.269803e-07 -330.23352 0 1551700 -330.23352 -330.23352 8.6344862e-08 1.2681542e-07 5.7821699e-08 7.4397464e-08 -330.23352 0 1551773 -330.23352 -330.23352 3.0933346e-09 2.3077848e-10 2.2365361e-09 6.8126893e-09 -330.23352 0 Loop time of 1.14788 on 1 procs for 851 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.233178019 -330.233523867 -330.233523867 Force two-norm initial, final = 0.291993 9.17431e-12 Force max component initial, final = 0.265893 8.44362e-12 Final line search alpha, max atom move = 1 8.44362e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9607 | 0.9607 | 0.9607 | 0.0 | 83.69 Neigh | 0.015096 | 0.015096 | 0.015096 | 0.0 | 1.32 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 3.13 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.07 Other | | 0.1352 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1551773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551773 -330.25686 -330.25686 -146.6505 2.9293481 -111.84129 -331.03955 -330.25686 0 1551800 -330.25764 -330.25764 40.287368 67.431262 17.008892 36.421949 -330.25764 0 1551900 -330.2577 -330.2577 0.15505478 0.19751437 1.7166984 -1.4490485 -330.2577 0 1552000 -330.2577 -330.2577 0.075052988 0.016938493 -0.026858467 0.23507894 -330.2577 0 1552100 -330.2577 -330.2577 -0.0021965515 -0.0063387015 -0.0079917694 0.0077408165 -330.2577 0 1552154 -330.2577 -330.2577 -5.6365252e-05 -8.5594849e-05 -6.1456859e-05 -2.2044048e-05 -330.2577 0 Loop time of 0.316769 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256859636 -330.257701569 -330.257701569 Force two-norm initial, final = 0.448152 1.02383e-06 Force max component initial, final = 0.410252 2.36678e-07 Final line search alpha, max atom move = 1 2.36678e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25345 | 0.25345 | 0.25345 | 0.0 | 80.01 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 7.62 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 3.22 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.11 Other | | 0.02854 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1552154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552154 -330.28942 -330.28942 -173.35788 56.437189 -147.17981 -429.33102 -330.28942 0 1552200 -330.29081 -330.29081 6.0608759 24.23558 -8.3671401 2.3141881 -330.29081 0 1552300 -330.29087 -330.29087 -0.47012665 -1.3471052 0.44235736 -0.50563214 -330.29087 0 1552400 -330.29087 -330.29087 0.76948778 0.71187904 0.095000302 1.501584 -330.29087 0 1552500 -330.29087 -330.29087 -1.2232496 -0.6689308 -1.3091711 -1.6916468 -330.29087 0 1552600 -330.29087 -330.29087 0.0035105287 0.0044176444 0.0047418709 0.0013720707 -330.29087 0 1552700 -330.29087 -330.29087 -0.00085112764 -0.00065765884 -0.00079650359 -0.0010992205 -330.29087 0 1552800 -330.29087 -330.29087 2.2953327e-05 1.2378031e-05 2.6283171e-05 3.0198779e-05 -330.29087 0 1552900 -330.29087 -330.29087 8.9962645e-09 1.7696057e-06 1.3803123e-06 -3.1229292e-06 -330.29087 0 1552960 -330.29087 -330.29087 1.6271068e-08 1.5986504e-08 1.4195182e-08 1.8631517e-08 -330.29087 0 Loop time of 0.74695 on 1 procs for 806 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289417789 -330.290868011 -330.290868011 Force two-norm initial, final = 0.586035 4.29807e-11 Force max component initial, final = 0.532 2.30888e-11 Final line search alpha, max atom move = 1 2.30888e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61688 | 0.61688 | 0.61688 | 0.0 | 82.59 Neigh | 0.021648 | 0.021648 | 0.021648 | 0.0 | 2.90 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.45 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.08923 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1552960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552960 -330.32823 -330.32823 -193.23701 107.42002 -178.93143 -508.19963 -330.32823 0 1553000 -330.33019 -330.33019 3.4080434 -13.816553 28.833395 -4.792712 -330.33019 0 1553100 -330.33031 -330.33031 -0.20089951 -0.74960985 0.31483057 -0.16791926 -330.33031 0 1553200 -330.33031 -330.33031 -0.11068055 -0.11608137 -0.12176271 -0.094197558 -330.33031 0 1553300 -330.33031 -330.33031 -0.019486041 -0.021283199 -0.016410855 -0.02076407 -330.33031 0 1553400 -330.33031 -330.33031 -1.2097664e-06 -9.1413151e-07 -1.612185e-06 -1.1029828e-06 -330.33031 0 1553489 -330.33031 -330.33031 1.8049862e-09 1.246173e-09 1.5472871e-09 2.6214986e-09 -330.33031 0 Loop time of 0.473679 on 1 procs for 529 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 = -330.328226314 -330.330308739 -330.330308739 Force two-norm initial, final = 0.702852 6.36149e-12 Force max component initial, final = 0.62964 3.24835e-12 Final line search alpha, max atom move = 1 3.24835e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38423 | 0.38423 | 0.38423 | 0.0 | 81.12 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 6.55 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 3.14 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.12 Other | | 0.04286 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1553489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553489 -330.36983 -330.36983 -208.00583 140.38102 -207.51596 -556.88256 -330.36983 0 1553500 -330.37182 -330.37182 -143.7906 -143.60642 -228.12639 -59.638998 -330.37182 0 1553600 -330.37239 -330.37239 6.3548372 12.850459 6.5610533 -0.34700102 -330.37239 0 1553700 -330.37242 -330.37242 1.599156 3.8887823 0.096645691 0.81204002 -330.37242 0 1553800 -330.37242 -330.37242 0.020697387 0.026192707 0.020670274 0.015229178 -330.37242 0 1553900 -330.37242 -330.37242 0.0028756166 0.0037714452 0.001913931 0.0029414735 -330.37242 0 1554000 -330.37242 -330.37242 1.8348906e-07 8.1188892e-07 1.0285866e-06 -1.2900083e-06 -330.37242 0 1554007 -330.37242 -330.37242 -9.5526512e-08 -1.1434539e-07 -1.599806e-08 -1.5623609e-07 -330.37242 0 Loop time of 0.452638 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36983473 -330.372416369 -330.372416369 Force two-norm initial, final = 0.780144 4.8902e-10 Force max component initial, final = 0.689849 1.93572e-10 Final line search alpha, max atom move = 1 1.93572e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36345 | 0.36345 | 0.36345 | 0.0 | 80.30 Neigh | 0.030718 | 0.030718 | 0.030718 | 0.0 | 6.79 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 3.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.12 Other | | 0.04318 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1554007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554007 -330.40968 -330.40968 -208.14484 158.19958 -229.9617 -552.6724 -330.40968 0 1554100 -330.41232 -330.41232 1.8014586 0.022068212 3.0330013 2.3493063 -330.41232 0 1554200 -330.41236 -330.41236 -2.7187892 -2.7482968 -5.9539556 0.54588481 -330.41236 0 1554300 -330.41236 -330.41236 -0.062470187 -0.19410844 0.0071642377 -0.00046636337 -330.41236 0 1554400 -330.41236 -330.41236 0.008555243 0.16434635 0.013812349 -0.15249297 -330.41236 0 1554500 -330.41236 -330.41236 1.2853729e-05 -4.8451622e-05 -5.7935665e-05 0.00014494848 -330.41236 0 1554600 -330.41236 -330.41236 1.6325843e-05 3.7100395e-07 3.6393116e-05 1.2213409e-05 -330.41236 0 1554676 -330.41236 -330.41236 3.8038897e-07 2.9553504e-07 4.8920361e-07 3.5642824e-07 -330.41236 0 Loop time of 0.589333 on 1 procs for 669 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 = -330.409680669 -330.412359595 -330.412359595 Force two-norm initial, final = 0.790085 8.80101e-10 Force max component initial, final = 0.684516 6.05889e-10 Final line search alpha, max atom move = 1 6.05889e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48179 | 0.48179 | 0.48179 | 0.0 | 81.75 Neigh | 0.03507 | 0.03507 | 0.03507 | 0.0 | 5.95 Comm | 0.018161 | 0.018161 | 0.018161 | 0.0 | 3.08 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05347 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1554676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554676 -330.44147 -330.44147 -179.78565 168.33329 -240.06029 -467.62995 -330.44147 0 1554700 -330.44333 -330.44333 22.551626 15.733883 25.110445 26.81055 -330.44333 0 1554800 -330.44358 -330.44358 -2.7440025 9.7052142 -3.3592497 -14.577972 -330.44358 0 1554900 -330.44358 -330.44358 -1.1073618 -0.55114643 -1.4769002 -1.2940389 -330.44358 0 1555000 -330.44358 -330.44358 0.028265915 -0.2708462 0.19401541 0.16162853 -330.44358 0 1555100 -330.44358 -330.44358 -0.40140158 -0.31599849 -0.7197004 -0.16850584 -330.44358 0 1555200 -330.44358 -330.44358 -0.00022336533 -0.00041732159 -0.00059546549 0.00034269108 -330.44358 0 1555204 -330.44358 -330.44358 -0.003882011 -0.0078930506 -0.00092851577 -0.0028244667 -330.44358 0 Loop time of 0.445849 on 1 procs for 528 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 = -330.44147088 -330.443584846 -330.443584846 Force two-norm initial, final = 0.70304 1.09801e-05 Force max component initial, final = 0.579086 9.76934e-06 Final line search alpha, max atom move = 1 9.76934e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35627 | 0.35627 | 0.35627 | 0.0 | 79.91 Neigh | 0.032277 | 0.032277 | 0.032277 | 0.0 | 7.24 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 3.31 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.12 Other | | 0.0419 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 79 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 : 1555204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555204 -330.4573 -330.4573 -109.10673 175.19609 -228.84657 -273.66972 -330.4573 0 1555300 -330.45822 -330.45822 -0.17569294 -0.51989986 0.3980982 -0.40527716 -330.45822 0 1555400 -330.45824 -330.45824 0.23528002 -0.2756347 0.99975623 -0.018281455 -330.45824 0 1555500 -330.45824 -330.45824 -0.68576973 -0.45393408 -0.24896941 -1.3544057 -330.45824 0 1555600 -330.45824 -330.45824 0.0016200619 -0.023959167 0.04901134 -0.020191987 -330.45824 0 1555700 -330.45824 -330.45824 -0.074045812 -0.087786319 -0.13718369 0.002832572 -330.45824 0 1555717 -330.45824 -330.45824 0.019698296 0.033232883 0.033318269 -0.0074562648 -330.45824 0 Loop time of 0.630323 on 1 procs for 513 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457300299 -330.458237447 -330.458237447 Force two-norm initial, final = 0.503072 7.0614e-05 Force max component initial, final = 0.338844 4.12588e-05 Final line search alpha, max atom move = 1 4.12588e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50317 | 0.50317 | 0.50317 | 0.0 | 79.83 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 5.26 Comm | 0.015553 | 0.015553 | 0.015553 | 0.0 | 2.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.09 Other | | 0.07777 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 82 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 : 1555717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555717 -330.44961 -330.44961 19.985087 190.74271 -189.65891 58.871461 -330.44961 0 1555800 -330.44983 -330.44983 -1.0686811 -2.0985984 5.4799535 -6.5873982 -330.44983 0 1555900 -330.44984 -330.44984 0.24410629 0.31498178 0.39769784 0.01963925 -330.44984 0 1556000 -330.44984 -330.44984 0.06191893 0.26459215 0.098518792 -0.17735415 -330.44984 0 1556100 -330.44984 -330.44984 -0.082911788 -0.21990263 0.22636686 -0.25519959 -330.44984 0 1556200 -330.44984 -330.44984 0.00031673185 -0.0014707865 0.0028291677 -0.0004081856 -330.44984 0 1556300 -330.44984 -330.44984 4.8646182e-05 4.7553362e-05 4.6843421e-05 5.1541763e-05 -330.44984 0 1556374 -330.44984 -330.44984 -2.2703049e-08 6.5968983e-07 -2.7481958e-07 -4.529794e-07 -330.44984 0 Loop time of 0.525029 on 1 procs for 657 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 = -330.449607766 -330.449837346 -330.449837346 Force two-norm initial, final = 0.343873 2.0173e-09 Force max component initial, final = 0.236144 8.16523e-10 Final line search alpha, max atom move = 1 8.16523e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44528 | 0.44528 | 0.44528 | 0.0 | 84.81 Neigh | 0.013196 | 0.013196 | 0.013196 | 0.0 | 2.51 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 3.02 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04997 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1556374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556374 -330.41235 -330.41235 241.22261 260.78312 -141.55186 604.43656 -330.41235 0 1556400 -330.41516 -330.41516 1.9524003 3.8666509 -11.262394 13.252944 -330.41516 0 1556500 -330.41537 -330.41537 -7.6377916 -3.9591313 -9.9562997 -8.9979438 -330.41537 0 1556600 -330.41538 -330.41538 -0.38958119 -1.2555653 -0.0029192479 0.089740964 -330.41538 0 1556700 -330.41538 -330.41538 -0.11019194 -0.12415402 -0.10316475 -0.10325704 -330.41538 0 1556800 -330.41538 -330.41538 0.0088735176 0.079182907 0.019291346 -0.071853701 -330.41538 0 1556900 -330.41538 -330.41538 0.0020498635 -0.00054119825 -0.008441624 0.015132413 -330.41538 0 1557000 -330.41538 -330.41538 0.023178511 0.032685443 0.016851359 0.01999873 -330.41538 0 1557100 -330.41538 -330.41538 0.00030295672 0.00012220726 -0.00038196791 0.0011686308 -330.41538 0 1557200 -330.41538 -330.41538 1.7615372e-07 9.6441365e-07 -1.0365296e-06 6.0057709e-07 -330.41538 0 1557300 -330.41538 -330.41538 4.2598686e-09 3.0816064e-09 3.3905443e-09 6.307455e-09 -330.41538 0 1557316 -330.41538 -330.41538 1.0962141e-09 1.6121622e-09 3.1251304e-10 1.3639671e-09 -330.41538 0 Loop time of 0.941925 on 1 procs for 942 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 = -330.412353108 -330.415375605 -330.415375605 Force two-norm initial, final = 0.860605 4.51404e-12 Force max component initial, final = 0.748318 1.99608e-12 Final line search alpha, max atom move = 1 1.99608e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79506 | 0.79506 | 0.79506 | 0.0 | 84.41 Neigh | 0.040162 | 0.040162 | 0.040162 | 0.0 | 4.26 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 2.79 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.11 Other | | 0.07915 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 97 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 : 1557316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557316 -330.34764 -330.34764 408.99458 270.409 -94.742858 1051.3176 -330.34764 0 1557400 -330.35547 -330.35547 -1.0800133 7.4089524 -2.9504807 -7.6985117 -330.35547 0 1557500 -330.35553 -330.35553 0.57192781 2.6070283 -0.88888527 -0.0023596028 -330.35553 0 1557600 -330.35553 -330.35553 -0.47979691 -0.55260566 -0.61732682 -0.26945824 -330.35553 0 1557700 -330.35553 -330.35553 -0.040595681 -0.023000627 -0.031552053 -0.067234363 -330.35553 0 1557800 -330.35553 -330.35553 0.00023025076 0.00045323526 -0.0012016632 0.0014391803 -330.35553 0 1557900 -330.35553 -330.35553 -0.00013285741 -8.613714e-05 -0.00011354565 -0.00019888944 -330.35553 0 1558000 -330.35553 -330.35553 4.388783e-06 9.2521425e-06 6.5240162e-06 -2.6098097e-06 -330.35553 0 1558023 -330.35553 -330.35553 -5.3275089e-07 -8.6390372e-07 -1.5906554e-06 8.563064e-07 -330.35553 0 Loop time of 0.684555 on 1 procs for 707 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 = -330.347640575 -330.355530853 -330.355530853 Force two-norm initial, final = 1.39845 5.0171e-09 Force max component initial, final = 1.30181 1.97066e-09 Final line search alpha, max atom move = 1 1.97066e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56257 | 0.56257 | 0.56257 | 0.0 | 82.18 Neigh | 0.045933 | 0.045933 | 0.045933 | 0.0 | 6.71 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 2.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.05568 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1558023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558023 -330.26569 -330.26569 482.63808 212.20207 -47.402379 1283.1145 -330.26569 0 1558100 -330.27671 -330.27671 -16.433381 41.68774 -57.699245 -33.288638 -330.27671 0 1558200 -330.27681 -330.27681 -10.06301 -6.1760617 -13.567913 -10.445054 -330.27681 0 1558300 -330.27682 -330.27682 -0.64080827 -0.20791876 0.30974415 -2.0242502 -330.27682 0 1558400 -330.27682 -330.27682 -0.21970064 -1.0638659 -0.0061314144 0.41089541 -330.27682 0 1558500 -330.27682 -330.27682 -0.087633029 -0.083179666 -0.013827173 -0.16589225 -330.27682 0 1558600 -330.27682 -330.27682 -0.16147367 -0.10323424 -0.17774289 -0.20344388 -330.27682 0 1558700 -330.27682 -330.27682 -0.016269806 -0.0047687581 -0.040556322 -0.0034843374 -330.27682 0 1558729 -330.27682 -330.27682 0.021479838 0.022916512 0.019357401 0.022165602 -330.27682 0 Loop time of 0.858529 on 1 procs for 706 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265691357 -330.276819127 -330.276819127 Force two-norm initial, final = 1.67339 7.8782e-05 Force max component initial, final = 1.5893 2.83987e-05 Final line search alpha, max atom move = 1 2.83987e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66821 | 0.66821 | 0.66821 | 0.0 | 77.83 Neigh | 0.080728 | 0.080728 | 0.080728 | 0.0 | 9.40 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 2.35 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.08854 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1558729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558729 -330.17494 -330.17494 507.09138 141.37272 -7.0627366 1386.9641 -330.17494 0 1558800 -330.18733 -330.18733 -4.4952009 8.8312535 -15.847475 -6.4693815 -330.18733 0 1558900 -330.18748 -330.18748 0.20386629 0.7418799 -1.4398736 1.3095925 -330.18748 0 1559000 -330.18748 -330.18748 -0.079690214 -0.074517624 -0.1835286 0.01897558 -330.18748 0 1559100 -330.18748 -330.18748 0.18491501 0.14609773 0.21352256 0.19512476 -330.18748 0 1559200 -330.18748 -330.18748 -0.011170733 0.021687407 0.013928351 -0.069127958 -330.18748 0 1559300 -330.18748 -330.18748 -0.037951828 0.043914265 -0.14735381 -0.010415937 -330.18748 0 1559400 -330.18748 -330.18748 0.016200305 0.010946971 0.022645656 0.015008287 -330.18748 0 1559423 -330.18748 -330.18748 0.00054766625 -0.013177198 0.017928467 -0.0031082706 -330.18748 0 Loop time of 0.906962 on 1 procs for 694 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.174938057 -330.187479767 -330.187479767 Force two-norm initial, final = 1.79386 3.74118e-05 Force max component initial, final = 1.7185 2.22232e-05 Final line search alpha, max atom move = 1 2.22232e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77864 | 0.77864 | 0.77864 | 0.0 | 85.85 Neigh | 0.038949 | 0.038949 | 0.038949 | 0.0 | 4.29 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 1.98 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.07063 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559423 -330.08232 -330.08232 502.03905 76.480635 20.654634 1408.9819 -330.08232 0 1559500 -330.09468 -330.09468 -6.6436554 -21.738359 -5.1047275 6.9121207 -330.09468 0 1559600 -330.09483 -330.09483 1.0961952 1.3807271 0.78405875 1.1237998 -330.09483 0 1559700 -330.09483 -330.09483 1.5258292 1.5501453 1.7221052 1.305237 -330.09483 0 1559800 -330.09483 -330.09483 -0.056867195 -0.022522395 -0.12458813 -0.02349106 -330.09483 0 1559900 -330.09483 -330.09483 -0.12773254 -0.12957904 -0.1549831 -0.098635474 -330.09483 0 1559953 -330.09483 -330.09483 -0.0031592419 0.0028060834 -0.0023097975 -0.0099740115 -330.09483 0 Loop time of 0.66071 on 1 procs for 530 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 = -330.082318234 -330.094834411 -330.094834411 Force two-norm initial, final = 1.81537 1.33592e-05 Force max component initial, final = 1.7464 1.23596e-05 Final line search alpha, max atom move = 1 1.23596e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50936 | 0.50936 | 0.50936 | 0.0 | 77.09 Neigh | 0.091017 | 0.091017 | 0.091017 | 0.0 | 13.78 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 2.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.08 Other | | 0.04404 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1559953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559953 -329.99305 -329.99305 479.74613 28.396837 38.230685 1372.6109 -329.99305 0 1560000 -330.00424 -330.00424 -4.9264347 -7.9932661 -7.9183988 1.1323606 -330.00424 0 1560100 -330.00456 -330.00456 1.5003655 1.0920237 1.9819126 1.4271602 -330.00456 0 1560200 -330.00456 -330.00456 0.22694406 0.11217701 0.52616858 0.042486598 -330.00456 0 1560300 -330.00456 -330.00456 0.35522298 0.58639479 -0.071457936 0.5507321 -330.00456 0 1560400 -330.00456 -330.00456 0.75110884 0.91921411 0.63295738 0.70115502 -330.00456 0 1560500 -330.00456 -330.00456 0.00094774647 -0.0098871786 0.00077525377 0.011955164 -330.00456 0 1560600 -330.00456 -330.00456 0.0023908205 0.0078922844 0.0045976482 -0.0053174709 -330.00456 0 1560700 -330.00456 -330.00456 -0.00042329152 -9.9449578e-05 -6.9334414e-05 -0.0011010906 -330.00456 0 1560800 -330.00456 -330.00456 -1.0970669e-07 -1.2477142e-07 -9.541967e-08 -1.0892896e-07 -330.00456 0 1560873 -330.00456 -330.00456 -8.2814891e-08 -4.1846632e-08 -7.7361275e-08 -1.2923676e-07 -330.00456 0 Loop time of 0.900214 on 1 procs for 920 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 = -329.993050432 -330.00456083 -330.00456083 Force two-norm initial, final = 1.76558 1.94469e-10 Force max component initial, final = 1.70195 1.60212e-10 Final line search alpha, max atom move = 1 1.60212e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72455 | 0.72455 | 0.72455 | 0.0 | 80.49 Neigh | 0.047359 | 0.047359 | 0.047359 | 0.0 | 5.26 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.79 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.11 Other | | 0.102 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 115 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 : 1560873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560873 -329.91089 -329.91089 446.56724 0.23370617 49.451697 1290.0163 -329.91089 0 1560900 -329.92027 -329.92027 -11.785014 5.8037425 -39.022573 -2.1362115 -329.92027 0 1561000 -329.92074 -329.92074 16.223141 18.311508 22.362483 7.9954328 -329.92074 0 1561100 -329.92078 -329.92078 -0.53435255 -0.497547 -0.23142668 -0.87408395 -329.92078 0 1561200 -329.92078 -329.92078 -0.23216066 -0.20538381 0.14664492 -0.63774311 -329.92078 0 1561300 -329.92078 -329.92078 -0.13169047 -0.15926811 -0.084934965 -0.15086835 -329.92078 0 1561400 -329.92078 -329.92078 -0.010863183 0.045505244 -0.083919541 0.0058247473 -329.92078 0 1561500 -329.92078 -329.92078 0.037827305 0.056898451 0.021862336 0.034721128 -329.92078 0 1561600 -329.92078 -329.92078 6.1312413e-05 -0.0011978017 -0.0010884013 0.0024701402 -329.92078 0 1561616 -329.92078 -329.92078 0.0062502922 0.02232427 0.018996905 -0.022570299 -329.92078 0 Loop time of 0.768598 on 1 procs for 743 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 = -329.910890622 -329.920781386 -329.920781386 Force two-norm initial, final = 1.65832 4.61776e-05 Force max component initial, final = 1.60013 2.79915e-05 Final line search alpha, max atom move = 1 2.79915e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62163 | 0.62163 | 0.62163 | 0.0 | 80.88 Neigh | 0.070636 | 0.070636 | 0.070636 | 0.0 | 9.19 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 2.55 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.10 Other | | 0.05581 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1561616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561616 -329.83811 -329.83811 398.95716 -21.342921 51.237998 1166.9764 -329.83811 0 1561700 -329.84594 -329.84594 -73.719425 -33.033 -36.237473 -151.8878 -329.84594 0 1561800 -329.84603 -329.84603 1.9719128 2.9680141 0.70325307 2.2444712 -329.84603 0 1561900 -329.84604 -329.84604 0.067767289 0.043749572 0.12383478 0.035717514 -329.84604 0 1562000 -329.84604 -329.84604 0.0045085352 0.069969573 0.1372613 -0.19370527 -329.84604 0 1562100 -329.84604 -329.84604 0.00038874698 0.00055933736 0.00037930533 0.00022759826 -329.84604 0 1562200 -329.84604 -329.84604 7.9142674e-05 5.9844686e-05 7.1673528e-05 0.00010590981 -329.84604 0 1562300 -329.84604 -329.84604 8.2206778e-08 7.2024641e-08 1.0301825e-08 1.6429387e-07 -329.84604 0 1562356 -329.84604 -329.84604 2.1619049e-08 -2.0307262e-07 2.3549234e-08 2.4438053e-07 -329.84604 0 Loop time of 0.630976 on 1 procs for 740 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 = -329.838113612 -329.846035272 -329.846035272 Force two-norm initial, final = 1.49985 4.0711e-10 Force max component initial, final = 1.44803 3.03197e-10 Final line search alpha, max atom move = 1 3.03197e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50742 | 0.50742 | 0.50742 | 0.0 | 80.42 Neigh | 0.036064 | 0.036064 | 0.036064 | 0.0 | 5.72 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 2.99 Output | 0.012343 | 0.012343 | 0.012343 | 0.0 | 1.96 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.05556 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562356 -329.77542 -329.77542 337.01507 -44.820073 42.296453 1013.5688 -329.77542 0 1562400 -329.78115 -329.78115 23.621413 20.765261 67.736869 -17.637891 -329.78115 0 1562500 -329.78131 -329.78131 6.8806063 9.0337515 2.4470917 9.1609756 -329.78131 0 1562600 -329.78131 -329.78131 0.18160106 -1.2874005 2.1763938 -0.34419011 -329.78131 0 1562700 -329.78131 -329.78131 -0.14636594 -0.24205014 -0.3331668 0.13611911 -329.78131 0 1562800 -329.78131 -329.78131 -0.029157981 -0.24608257 0.03016551 0.12844311 -329.78131 0 1562900 -329.78131 -329.78131 -0.00022553147 0.0013079265 -0.00010463308 -0.0018798878 -329.78131 0 1563000 -329.78131 -329.78131 -4.9972407e-06 9.7016108e-06 -3.2628303e-05 7.9349697e-06 -329.78131 0 1563100 -329.78131 -329.78131 1.9922574e-07 2.0887206e-06 -2.3487717e-06 8.5772834e-07 -329.78131 0 1563165 -329.78131 -329.78131 -4.9324202e-08 -6.2852485e-08 -5.6352538e-08 -2.8767583e-08 -329.78131 0 Loop time of 0.792735 on 1 procs for 809 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775423152 -329.781310402 -329.781310402 Force two-norm initial, final = 1.30305 1.13307e-10 Force max component initial, final = 1.25809 7.80494e-11 Final line search alpha, max atom move = 1 7.80494e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62189 | 0.62189 | 0.62189 | 0.0 | 78.45 Neigh | 0.067047 | 0.067047 | 0.067047 | 0.0 | 8.46 Comm | 0.04798 | 0.04798 | 0.04798 | 0.0 | 6.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.05495 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1563165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563165 -329.72262 -329.72262 270.05031 -62.04355 27.855225 844.33925 -329.72262 0 1563200 -329.72652 -329.72652 -26.044678 -8.167845 -40.822702 -29.143487 -329.72652 0 1563300 -329.72667 -329.72667 0.91652132 0.9044525 1.0055679 0.83954354 -329.72667 0 1563400 -329.72667 -329.72667 0.43798664 0.95319343 -0.70570746 1.066474 -329.72667 0 1563500 -329.72667 -329.72667 0.68264671 1.367126 0.48035647 0.20045763 -329.72667 0 1563600 -329.72667 -329.72667 -0.044922742 0.1219638 -0.12118643 -0.1355456 -329.72667 0 1563684 -329.72667 -329.72667 -0.00091864602 0.019303549 -0.010312215 -0.011747272 -329.72667 0 Loop time of 0.411105 on 1 procs for 519 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 = -329.722619503 -329.726673088 -329.726673088 Force two-norm initial, final = 1.08667 3.16586e-05 Force max component initial, final = 1.04833 2.39759e-05 Final line search alpha, max atom move = 1 2.39759e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33068 | 0.33068 | 0.33068 | 0.0 | 80.44 Neigh | 0.03005 | 0.03005 | 0.03005 | 0.0 | 7.31 Comm | 0.013149 | 0.013149 | 0.013149 | 0.0 | 3.20 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.03665 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1563684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563684 -329.67947 -329.67947 207.72876 -62.248023 13.850812 671.58348 -329.67947 0 1563700 -329.68177 -329.68177 -24.410819 -7.1230129 24.023278 -90.132722 -329.68177 0 1563800 -329.68202 -329.68202 -1.1368786 -7.9195731 0.63125373 3.8776836 -329.68202 0 1563900 -329.68203 -329.68203 0.12761411 0.16763432 -0.027804711 0.24301271 -329.68203 0 1564000 -329.68203 -329.68203 0.010945835 0.019263217 0.021741926 -0.0081676379 -329.68203 0 1564100 -329.68203 -329.68203 0.00019379952 0.0012697896 0.0011423003 -0.0018306914 -329.68203 0 1564200 -329.68203 -329.68203 4.2923613e-06 -2.2235716e-05 9.8210217e-06 2.5291778e-05 -329.68203 0 1564229 -329.68203 -329.68203 -9.0804692e-07 -1.0807806e-06 -7.2856503e-07 -9.147951e-07 -329.68203 0 Loop time of 0.453848 on 1 procs for 545 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 = -329.679469904 -329.682033654 -329.682033654 Force two-norm initial, final = 0.865328 5.17231e-09 Force max component initial, final = 0.834029 1.34258e-09 Final line search alpha, max atom move = 1 1.34258e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35733 | 0.35733 | 0.35733 | 0.0 | 78.73 Neigh | 0.038153 | 0.038153 | 0.038153 | 0.0 | 8.41 Comm | 0.01606 | 0.01606 | 0.01606 | 0.0 | 3.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.04168 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1564229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564229 -329.64613 -329.64613 155.07209 -40.832428 3.5795285 502.46918 -329.64613 0 1564300 -329.64755 -329.64755 18.595303 26.413962 10.027367 19.344579 -329.64755 0 1564400 -329.64757 -329.64757 1.8047203 1.1512939 1.3131253 2.9497418 -329.64757 0 1564500 -329.64758 -329.64758 -0.047143986 -0.067444833 -0.042778323 -0.031208802 -329.64758 0 1564600 -329.64758 -329.64758 -0.011613507 -0.091022239 0.10927466 -0.053092938 -329.64758 0 1564700 -329.64758 -329.64758 -0.00011559794 -1.1503108e-05 -0.00016781743 -0.00016747329 -329.64758 0 1564800 -329.64758 -329.64758 -2.1774203e-06 -1.0917853e-05 -1.6716069e-05 2.1101661e-05 -329.64758 0 1564900 -329.64758 -329.64758 3.1811796e-07 4.2540802e-07 2.1267969e-07 3.1626618e-07 -329.64758 0 1564994 -329.64758 -329.64758 1.2907007e-08 1.9994208e-08 -9.1930411e-09 2.7919854e-08 -329.64758 0 Loop time of 0.706692 on 1 procs for 765 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646132515 -329.647579299 -329.647579299 Force two-norm initial, final = 0.646825 4.435e-11 Force max component initial, final = 0.62412 3.46775e-11 Final line search alpha, max atom move = 1 3.46775e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59241 | 0.59241 | 0.59241 | 0.0 | 83.83 Neigh | 0.042525 | 0.042525 | 0.042525 | 0.0 | 6.02 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.51 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.10 Other | | 0.05317 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1564994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564994 -329.62322 -329.62322 109.30867 -7.5849927 -1.9472805 337.45827 -329.62322 0 1565000 -329.62367 -329.62367 59.143603 41.259867 31.591628 104.57931 -329.62367 0 1565100 -329.62389 -329.62389 3.7155121 0.054001346 6.2713611 4.8211739 -329.62389 0 1565200 -329.62389 -329.62389 0.1510808 0.14271325 0.16902445 0.14150469 -329.62389 0 1565300 -329.62389 -329.62389 0.05311896 -0.045275321 0.020871144 0.18376106 -329.62389 0 1565400 -329.62389 -329.62389 -0.00016163819 0.003988254 -0.0040881657 -0.00038500279 -329.62389 0 1565500 -329.62389 -329.62389 0.00015902098 0.00032236831 -0.00012529294 0.00027998759 -329.62389 0 1565600 -329.62389 -329.62389 5.4534936e-07 4.668874e-07 6.1386607e-07 5.5529461e-07 -329.62389 0 1565686 -329.62389 -329.62389 2.5209287e-07 3.4506873e-07 1.3620829e-07 2.7500159e-07 -329.62389 0 Loop time of 1.0179 on 1 procs for 692 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.623221964 -329.623888989 -329.623888989 Force two-norm initial, final = 0.433398 5.77221e-10 Force max component initial, final = 0.419216 4.28719e-10 Final line search alpha, max atom move = 1 4.28719e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79267 | 0.79267 | 0.79267 | 0.0 | 77.87 Neigh | 0.03224 | 0.03224 | 0.03224 | 0.0 | 3.17 Comm | 0.062941 | 0.062941 | 0.062941 | 0.0 | 6.18 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.08 Other | | 0.1291 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1565686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565686 -329.61151 -329.61151 59.702437 11.206405 -2.9880217 170.88893 -329.61151 0 1565700 -329.61168 -329.61168 -15.711011 0.61892764 -14.282743 -33.469219 -329.61168 0 1565800 -329.6117 -329.6117 -1.1949103 -1.0133862 -1.0652598 -1.5060849 -329.6117 0 1565900 -329.6117 -329.6117 0.10309623 0.14055583 0.044449479 0.12428338 -329.6117 0 1566000 -329.6117 -329.6117 0.32464061 0.017427406 0.60668558 0.34980883 -329.6117 0 1566100 -329.6117 -329.6117 0.005879661 0.014106042 -0.0092477743 0.012780716 -329.6117 0 1566168 -329.6117 -329.6117 0.012393076 0.011112674 0.0058840244 0.020182528 -329.6117 0 Loop time of 0.465522 on 1 procs for 482 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 = -329.611514567 -329.611699237 -329.611699237 Force two-norm initial, final = 0.220393 3.01013e-05 Force max component initial, final = 0.212312 2.50746e-05 Final line search alpha, max atom move = 1 2.50746e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39009 | 0.39009 | 0.39009 | 0.0 | 83.80 Neigh | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.32 Comm | 0.014052 | 0.014052 | 0.014052 | 0.0 | 3.02 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.04521 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1566168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566168 -329.61146 -329.61146 0.092567173 1.1344579 -1.2222991 0.36554273 -329.61146 0 1566200 -329.61147 -329.61147 -1.1182049 -0.50302341 -2.0129119 -0.83867953 -329.61147 0 1566300 -329.61147 -329.61147 -0.52506237 -0.74864001 -0.46541906 -0.36112803 -329.61147 0 1566400 -329.61147 -329.61147 -0.93963394 -0.59857596 -1.0788099 -1.141516 -329.61147 0 1566500 -329.61147 -329.61147 -0.30620006 -0.4208761 -0.15893501 -0.33878906 -329.61147 0 1566600 -329.61147 -329.61147 -0.071341373 0.00079156013 -0.24276224 0.027946565 -329.61147 0 1566700 -329.61147 -329.61147 -0.0052544447 -0.0032809905 -0.0064926837 -0.00598966 -329.61147 0 1566800 -329.61147 -329.61147 -3.3783452e-06 0.00010775255 1.4775301e-06 -0.00011936512 -329.61147 0 1566804 -329.61147 -329.61147 0.00018819554 1.6849153e-05 0.00018834345 0.00035939401 -329.61147 0 Loop time of 0.650164 on 1 procs for 636 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611455254 -329.61146855 -329.61146855 Force two-norm initial, final = 0.0154526 5.05606e-07 Force max component initial, final = 0.00564035 4.46535e-07 Final line search alpha, max atom move = 1 4.46535e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56602 | 0.56602 | 0.56602 | 0.0 | 87.06 Neigh | 0.0027039 | 0.0027039 | 0.0027039 | 0.0 | 0.42 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 2.53 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.06411 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1566804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566804 -329.62303 -329.62303 -58.073989 -10.356345 0.87998232 -164.7456 -329.62303 0 1566900 -329.62321 -329.62321 -1.3957539 0.10026323 -2.1259165 -2.1616084 -329.62321 0 1567000 -329.62321 -329.62321 -0.52283086 0.046761839 -1.1144558 -0.50079865 -329.62321 0 1567100 -329.62321 -329.62321 -0.34973062 0.072123017 -0.27035371 -0.85096116 -329.62321 0 1567200 -329.62321 -329.62321 0.028940798 -0.14718947 0.16784463 0.06616723 -329.62321 0 1567300 -329.62321 -329.62321 9.6939797e-05 -7.2895975e-05 0.00038950014 -2.5784775e-05 -329.62321 0 1567400 -329.62321 -329.62321 -2.6326207e-07 1.2436057e-06 -4.6686034e-06 2.6352114e-06 -329.62321 0 1567500 -329.62321 -329.62321 -8.9532315e-07 1.3052044e-06 -8.3784116e-07 -3.1533327e-06 -329.62321 0 1567600 -329.62321 -329.62321 2.1662922e-07 9.8558698e-08 2.2550622e-07 3.2582276e-07 -329.62321 0 1567700 -329.62321 -329.62321 -6.0675363e-09 -5.2773443e-09 -1.3182577e-08 2.5731299e-10 -329.62321 0 1567759 -329.62321 -329.62321 4.8206496e-09 3.180457e-09 5.9360989e-09 5.3453929e-09 -329.62321 0 Loop time of 0.801088 on 1 procs for 955 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 = -329.623034894 -329.623209167 -329.623209167 Force two-norm initial, final = 0.212206 1.37474e-11 Force max component initial, final = 0.204691 7.37491e-12 Final line search alpha, max atom move = 1 7.37491e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68232 | 0.68232 | 0.68232 | 0.0 | 85.17 Neigh | 0.0095701 | 0.0095701 | 0.0095701 | 0.0 | 1.19 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 3.08 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.13 Other | | 0.08329 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1567759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567759 -329.64586 -329.64586 -103.21073 5.66145 0.76391481 -316.05755 -329.64586 0 1567800 -329.64646 -329.64646 -7.9252036 3.4588734 -1.9304324 -25.304052 -329.64646 0 1567900 -329.64649 -329.64649 -1.2178671 1.9919663 0.63919722 -6.2847647 -329.64649 0 1568000 -329.64649 -329.64649 -0.9915078 -0.66629857 -1.3107417 -0.99748308 -329.64649 0 1568100 -329.64649 -329.64649 -0.32855522 -0.30479485 -0.42867212 -0.25219869 -329.64649 0 1568200 -329.64649 -329.64649 -0.0022370666 -0.0093005048 -0.0068066799 0.0093959849 -329.64649 0 1568300 -329.64649 -329.64649 0.00040038425 0.0004493738 0.00020792104 0.0005438579 -329.64649 0 1568400 -329.64649 -329.64649 -2.24369e-07 2.6552741e-07 1.0223297e-06 -1.9609641e-06 -329.64649 0 1568453 -329.64649 -329.64649 1.2929751e-08 -9.6757965e-08 2.5522957e-07 -1.1968235e-07 -329.64649 0 Loop time of 0.779552 on 1 procs for 694 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 = -329.645862245 -329.64648701 -329.64648701 Force two-norm initial, final = 0.405877 4.16174e-10 Force max component initial, final = 0.392669 3.17063e-10 Final line search alpha, max atom move = 1 3.17063e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57349 | 0.57349 | 0.57349 | 0.0 | 73.57 Neigh | 0.085873 | 0.085873 | 0.085873 | 0.0 | 11.02 Comm | 0.020691 | 0.020691 | 0.020691 | 0.0 | 2.65 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.10 Other | | 0.09856 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1568453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568453 -329.67927 -329.67927 -141.84741 36.608356 -3.5098977 -458.64068 -329.67927 0 1568500 -329.68056 -329.68056 4.0149217 -2.1947205 -10.036634 24.27612 -329.68056 0 1568600 -329.6806 -329.6806 1.2989653 2.1089566 0.82641507 0.96152423 -329.6806 0 1568700 -329.6806 -329.6806 0.50749046 0.03714399 0.34752931 1.1377981 -329.6806 0 1568800 -329.6806 -329.6806 0.36971166 0.41497 0.063203626 0.63096134 -329.6806 0 1568900 -329.6806 -329.6806 0.01311509 -0.1374941 0.14773173 0.029107636 -329.6806 0 1568941 -329.6806 -329.6806 -0.002245509 -0.019109775 0.0037923611 0.0085808864 -329.6806 0 Loop time of 0.569415 on 1 procs for 488 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679266667 -329.680603416 -329.680603416 Force two-norm initial, final = 0.59051 3.02799e-05 Force max component initial, final = 0.569759 2.37351e-05 Final line search alpha, max atom move = 1 2.37351e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43314 | 0.43314 | 0.43314 | 0.0 | 76.07 Neigh | 0.076854 | 0.076854 | 0.076854 | 0.0 | 13.50 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 2.61 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.09 Other | | 0.04396 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1568941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568941 -329.72274 -329.72274 -186.12317 55.639038 -12.289236 -601.71932 -329.72274 0 1569000 -329.72503 -329.72503 -3.1935537 1.4048551 0.96472404 -11.95024 -329.72503 0 1569100 -329.72509 -329.72509 0.33141434 0.50619802 0.40677272 0.081272272 -329.72509 0 1569200 -329.72509 -329.72509 0.068904809 0.091022425 -0.026950566 0.14264257 -329.72509 0 1569300 -329.72509 -329.72509 -0.032978978 -0.071467423 -0.033889357 0.0064198456 -329.72509 0 1569400 -329.72509 -329.72509 -0.00018398935 -0.00012185742 -0.0001787717 -0.00025133894 -329.72509 0 1569500 -329.72509 -329.72509 -5.2813211e-07 1.8346709e-06 -5.2689074e-07 -2.8921765e-06 -329.72509 0 1569568 -329.72509 -329.72509 6.8130061e-09 -8.4946899e-10 5.9988557e-09 1.5289632e-08 -329.72509 0 Loop time of 0.682667 on 1 procs for 627 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 = -329.722736542 -329.72508596 -329.72508596 Force two-norm initial, final = 0.775391 4.50744e-11 Force max component initial, final = 0.747403 1.8993e-11 Final line search alpha, max atom move = 1 1.8993e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54677 | 0.54677 | 0.54677 | 0.0 | 80.09 Neigh | 0.031123 | 0.031123 | 0.031123 | 0.0 | 4.56 Comm | 0.018615 | 0.018615 | 0.018615 | 0.0 | 2.73 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.10 Other | | 0.08531 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1569568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569568 -329.77629 -329.77629 -240.18336 52.291474 -24.635091 -748.20646 -329.77629 0 1569600 -329.77981 -329.77981 33.492147 47.672078 32.292138 20.512225 -329.77981 0 1569700 -329.78 -329.78 -4.3554661 -3.5740226 -4.3904094 -5.1019664 -329.78 0 1569800 -329.78 -329.78 -0.018563288 -0.14239413 -0.58553132 0.67223558 -329.78 0 1569900 -329.78 -329.78 -0.10408267 -0.089729158 -0.015962632 -0.20655623 -329.78 0 1570000 -329.78 -329.78 0.035613982 0.025885484 0.076959975 0.0039964859 -329.78 0 1570100 -329.78 -329.78 0.003870035 0.0048918248 0.0011223204 0.00559596 -329.78 0 1570109 -329.78 -329.78 -0.0010942159 0.00017384947 -0.010643475 0.0071869779 -329.78 0 Loop time of 0.504019 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 = -329.776290104 -329.780001079 -329.780001079 Force two-norm initial, final = 0.962403 1.63366e-05 Force max component initial, final = 0.929192 1.32153e-05 Final line search alpha, max atom move = 1 1.32153e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4088 | 0.4088 | 0.4088 | 0.0 | 81.11 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 5.15 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 3.35 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.0516 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1570109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570109 -329.84046 -329.84046 -299.20378 32.207261 -37.740444 -892.07815 -329.84046 0 1570200 -329.84582 -329.84582 2.9559869 6.7237506 -1.8157018 3.959912 -329.84582 0 1570300 -329.84586 -329.84586 0.26954372 0.58974182 1.4725126 -1.2536233 -329.84586 0 1570400 -329.84586 -329.84586 -0.041804373 0.97829658 -1.2961194 0.19240968 -329.84586 0 1570500 -329.84586 -329.84586 0.4380911 1.152244 0.24296556 -0.080936276 -329.84586 0 1570600 -329.84586 -329.84586 -0.010032431 -0.033463692 -0.068463323 0.071829722 -329.84586 0 1570700 -329.84586 -329.84586 0.00055900705 0.00056266061 0.00040619161 0.00070816892 -329.84586 0 1570790 -329.84586 -329.84586 0.00022651433 0.00015685772 0.0002321298 0.00029055546 -329.84586 0 Loop time of 0.618799 on 1 procs for 681 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 = -329.840458553 -329.845859215 -329.845859215 Force two-norm initial, final = 1.14557 5.01457e-07 Force max component initial, final = 1.10761 3.60797e-07 Final line search alpha, max atom move = 1 3.60797e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49077 | 0.49077 | 0.49077 | 0.0 | 79.31 Neigh | 0.045739 | 0.045739 | 0.045739 | 0.0 | 7.39 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 3.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.06061 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570790 -329.91578 -329.91578 -351.7723 8.3767655 -46.400487 -1017.2932 -329.91578 0 1570800 -329.92146 -329.92146 84.80664 71.258615 -66.975714 250.13702 -329.92146 0 1570900 -329.92301 -329.92301 3.5270926 5.0271789 4.5852568 0.968842 -329.92301 0 1571000 -329.92301 -329.92301 1.595714 0.6058738 3.7650558 0.41621231 -329.92301 0 1571100 -329.92301 -329.92301 -0.4350133 -1.7593912 1.3129601 -0.85860885 -329.92301 0 1571200 -329.92301 -329.92301 -0.039117938 -0.036989179 0.0086992675 -0.089063904 -329.92301 0 1571300 -329.92301 -329.92301 0.0013620516 -0.0034080361 -0.00073670723 0.008230898 -329.92301 0 1571400 -329.92301 -329.92301 -0.00017744906 -0.00025133831 -0.00044569217 0.00016468331 -329.92301 0 1571407 -329.92301 -329.92301 -5.0557085e-06 0.00011166961 -3.8905565e-05 -8.7931173e-05 -329.92301 0 Loop time of 0.639854 on 1 procs for 617 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 = -329.915783216 -329.923013984 -329.923013984 Force two-norm initial, final = 1.30601 2.01093e-07 Force max component initial, final = 1.26271 1.38541e-07 Final line search alpha, max atom move = 1 1.38541e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52869 | 0.52869 | 0.52869 | 0.0 | 82.63 Neigh | 0.037324 | 0.037324 | 0.037324 | 0.0 | 5.83 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 2.87 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.05465 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1571407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571407 -330.0017 -330.0017 -385.3649 -7.5500102 -45.464302 -1103.0804 -330.0017 0 1571500 -330.01048 -330.01048 -10.73216 11.968893 -37.259234 -6.9061395 -330.01048 0 1571600 -330.01054 -330.01054 0.48326548 0.71329574 0.28776299 0.44873771 -330.01054 0 1571700 -330.01055 -330.01055 0.3610949 0.05479422 0.69627035 0.33222013 -330.01055 0 1571800 -330.01055 -330.01055 0.089889161 -0.45284217 -1.1100618 1.8325715 -330.01055 0 1571900 -330.01055 -330.01055 -0.0019613364 -0.0086687728 -0.0042021809 0.0069869443 -330.01055 0 1572000 -330.01055 -330.01055 -0.00043777246 -0.00031349209 -0.00035477978 -0.00064504553 -330.01055 0 1572100 -330.01055 -330.01055 -1.7633689e-07 -9.9995557e-07 5.8255202e-07 -1.1160712e-07 -330.01055 0 1572200 -330.01055 -330.01055 2.9362814e-08 2.0262803e-07 -1.1587453e-07 1.3349432e-09 -330.01055 0 1572278 -330.01055 -330.01055 1.442183e-09 -6.2624528e-09 -1.6048033e-09 1.2193805e-08 -330.01055 0 Loop time of 1.04697 on 1 procs for 871 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.001695604 -330.010546382 -330.010546382 Force two-norm initial, final = 1.41718 1.97105e-11 Force max component initial, final = 1.36873 1.5133e-11 Final line search alpha, max atom move = 1 1.5133e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79783 | 0.79783 | 0.79783 | 0.0 | 76.20 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 9.72 Comm | 0.037477 | 0.037477 | 0.037477 | 0.0 | 3.58 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.09 Other | | 0.1088 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1572278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572278 -330.0955 -330.0955 -398.9295 -21.444645 -35.251147 -1140.0927 -330.0955 0 1572300 -330.10479 -330.10479 -24.686001 -40.971021 -38.406231 5.3192496 -330.10479 0 1572400 -330.10546 -330.10546 -0.67307654 -8.6529905 2.7134829 3.9202779 -330.10546 0 1572500 -330.10548 -330.10548 0.085923001 0.38265192 -0.017137155 -0.10774576 -330.10548 0 1572600 -330.10548 -330.10548 0.87121975 0.96793112 0.89485474 0.75087338 -330.10548 0 1572700 -330.10548 -330.10548 -0.0092915254 0.17063542 -0.13260673 -0.065903266 -330.10548 0 1572800 -330.10548 -330.10548 0.0016502781 0.011628495 -0.0053776443 -0.0013000161 -330.10548 0 1572900 -330.10548 -330.10548 -7.7831447e-05 -9.730423e-05 0.0002780549 -0.00041424501 -330.10548 0 1573000 -330.10548 -330.10548 1.3750851e-06 1.1014592e-06 9.6902676e-07 2.0547695e-06 -330.10548 0 1573100 -330.10548 -330.10548 -1.9371297e-08 -4.8181608e-08 3.6048559e-08 -4.5980841e-08 -330.10548 0 1573154 -330.10548 -330.10548 1.4310787e-09 1.8984809e-09 8.4123737e-10 1.5535177e-09 -330.10548 0 Loop time of 1.10988 on 1 procs for 876 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095495917 -330.105478793 -330.105478793 Force two-norm initial, final = 1.46673 4.90599e-12 Force max component initial, final = 1.41415 2.35349e-12 Final line search alpha, max atom move = 1 2.35349e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87783 | 0.87783 | 0.87783 | 0.0 | 79.09 Neigh | 0.10242 | 0.10242 | 0.10242 | 0.0 | 9.23 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 2.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.1062 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1573154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573154 -330.19253 -330.19253 -399.54074 -48.896674 -19.457922 -1130.2676 -330.19253 0 1573200 -330.20272 -330.20272 -2.7064241 -21.237523 19.155441 -6.0371907 -330.20272 0 1573300 -330.203 -330.203 -16.463614 -25.058575 -32.376556 8.0442876 -330.203 0 1573400 -330.20301 -330.20301 -1.360915 -0.5214942 0.87800634 -4.4392572 -330.20301 0 1573500 -330.20301 -330.20301 -0.64127126 -0.56690619 -1.7730858 0.41617825 -330.20301 0 1573600 -330.20301 -330.20301 -0.13939358 -0.17541109 -0.1701562 -0.072613437 -330.20301 0 1573700 -330.20301 -330.20301 -0.078086811 0.020829971 -0.032432824 -0.22265758 -330.20301 0 1573800 -330.20301 -330.20301 -0.020474771 0.0124878 -0.053109522 -0.02080259 -330.20301 0 1573900 -330.20301 -330.20301 9.2520171e-06 6.3929568e-05 8.6417369e-05 -0.00012259089 -330.20301 0 1573953 -330.20301 -330.20301 8.727265e-05 8.415067e-05 8.6316604e-05 9.1350675e-05 -330.20301 0 Loop time of 1.01993 on 1 procs for 799 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.192530501 -330.203013686 -330.203013686 Force two-norm initial, final = 1.45725 1.96666e-07 Force max component initial, final = 1.40147 1.13297e-07 Final line search alpha, max atom move = 1 1.13297e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80934 | 0.80934 | 0.80934 | 0.0 | 79.35 Neigh | 0.076261 | 0.076261 | 0.076261 | 0.0 | 7.48 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 4.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.08 Other | | 0.08899 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573953 -330.28678 -330.28678 -383.58574 -88.33651 4.3500917 -1066.7708 -330.28678 0 1574000 -330.29661 -330.29661 -11.849159 -20.727606 6.0600324 -20.879904 -330.29661 0 1574100 -330.29686 -330.29686 0.82419469 0.17189601 -1.9334377 4.2341258 -330.29686 0 1574200 -330.29686 -330.29686 0.34073789 2.309086 0.74550481 -2.0323771 -330.29686 0 1574300 -330.29686 -330.29686 -0.56343551 -0.41684865 -0.85443967 -0.41901821 -330.29686 0 1574400 -330.29686 -330.29686 0.016205242 0.035246893 -0.0034201076 0.016788941 -330.29686 0 1574500 -330.29686 -330.29686 -0.00020853635 -0.00029472309 -2.0318991e-05 -0.00031056696 -330.29686 0 1574600 -330.29686 -330.29686 -3.0890132e-08 3.3196865e-08 -1.0282115e-07 -2.3046114e-08 -330.29686 0 1574689 -330.29686 -330.29686 -7.4039978e-07 -8.5757327e-07 -6.1724387e-07 -7.463822e-07 -330.29686 0 Loop time of 0.78837 on 1 procs for 736 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 = -330.286781191 -330.296864184 -330.296864184 Force two-norm initial, final = 1.38062 1.60508e-09 Force max component initial, final = 1.32229 1.06242e-09 Final line search alpha, max atom move = 1 1.06242e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63328 | 0.63328 | 0.63328 | 0.0 | 80.33 Neigh | 0.065199 | 0.065199 | 0.065199 | 0.0 | 8.27 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 4.41 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.09 Other | | 0.05423 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1574689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574689 -330.3708 -330.3708 -338.45164 -126.80275 39.867512 -928.41967 -330.3708 0 1574700 -330.37786 -330.37786 -326.253 -18.959943 -606.60366 -353.19539 -330.37786 0 1574800 -330.37919 -330.37919 15.728953 37.611641 1.117896 8.4573216 -330.37919 0 1574900 -330.37921 -330.37921 0.54911764 0.59929813 0.57316765 0.47488713 -330.37921 0 1575000 -330.37922 -330.37922 0.68921707 0.78241576 0.2614329 1.0238025 -330.37922 0 1575100 -330.37922 -330.37922 0.042824437 0.76587603 0.27853209 -0.91593481 -330.37922 0 1575200 -330.37922 -330.37922 -0.052608793 -0.078764084 -0.017212664 -0.06184963 -330.37922 0 1575300 -330.37922 -330.37922 -0.0031858366 -0.0025629168 -0.0033755567 -0.0036190363 -330.37922 0 1575400 -330.37922 -330.37922 -0.0059998161 -0.0053660613 -0.0065854311 -0.0060479559 -330.37922 0 1575410 -330.37922 -330.37922 0.002571654 0.0043354661 0.00059762136 0.0027818747 -330.37922 0 Loop time of 0.661686 on 1 procs for 721 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 = -330.370804752 -330.379215545 -330.379215545 Force two-norm initial, final = 1.21081 6.4519e-06 Force max component initial, final = 1.15043 5.36985e-06 Final line search alpha, max atom move = 1 5.36985e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53987 | 0.53987 | 0.53987 | 0.0 | 81.59 Neigh | 0.035383 | 0.035383 | 0.035383 | 0.0 | 5.35 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 5.11 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.05184 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575410 -330.43629 -330.43629 -251.57077 -151.45175 83.183612 -686.44418 -330.43629 0 1575500 -330.44154 -330.44154 -3.3722212 -3.3696133 -5.2680118 -1.4790385 -330.44154 0 1575600 -330.4416 -330.4416 -2.6617506 -3.0470253 -5.6531654 0.71493875 -330.4416 0 1575700 -330.4416 -330.4416 -2.2372907 -4.23661 -2.5285103 0.053248078 -330.4416 0 1575800 -330.4416 -330.4416 -0.05145909 0.026810138 -0.077530721 -0.10365669 -330.4416 0 1575900 -330.4416 -330.4416 -0.0072867945 -0.010161893 -0.006297308 -0.005401183 -330.4416 0 1576000 -330.4416 -330.4416 -0.0023520221 -0.0046301955 0.00039557135 -0.002821442 -330.4416 0 1576100 -330.4416 -330.4416 -0.00017891942 -3.9916994e-05 -0.00042087554 -7.5965737e-05 -330.4416 0 1576118 -330.4416 -330.4416 -3.8551565e-07 -0.00020230988 -9.2356799e-05 0.00029351013 -330.4416 0 Loop time of 0.520468 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 = -330.436290366 -330.44159744 -330.44159744 Force two-norm initial, final = 0.913961 4.89717e-07 Force max component initial, final = 0.850347 3.63676e-07 Final line search alpha, max atom move = 1 3.63676e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41604 | 0.41604 | 0.41604 | 0.0 | 79.94 Neigh | 0.039288 | 0.039288 | 0.039288 | 0.0 | 7.55 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 3.32 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.0471 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1576118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576118 -330.47648 -330.47648 -122.80752 -150.07669 127.66156 -346.00743 -330.47648 0 1576200 -330.47812 -330.47812 6.999717 10.186709 -0.073495684 10.885937 -330.47812 0 1576300 -330.47814 -330.47814 1.6798346 2.53061 3.6211881 -1.1122942 -330.47814 0 1576400 -330.47814 -330.47814 0.017820943 0.11013597 -0.43626183 0.37958869 -330.47814 0 1576500 -330.47814 -330.47814 -0.058013773 -0.068521556 -0.080525776 -0.024993988 -330.47814 0 1576600 -330.47814 -330.47814 -0.00018607443 -0.0004456323 0.00015930828 -0.00027189928 -330.47814 0 1576700 -330.47814 -330.47814 -0.00036208565 -0.000210026 -0.00042097912 -0.00045525184 -330.47814 0 1576800 -330.47814 -330.47814 -5.7380173e-07 -3.5237108e-06 -1.1425541e-06 2.9448597e-06 -330.47814 0 1576900 -330.47814 -330.47814 -6.2040175e-08 -9.4207055e-08 3.7877079e-08 -1.2979055e-07 -330.47814 0 1577000 -330.47814 -330.47814 2.6437307e-09 5.6514259e-09 2.6389244e-09 -3.5915812e-10 -330.47814 0 1577013 -330.47814 -330.47814 -1.5187926e-09 -7.901913e-10 -1.8625287e-09 -1.9036578e-09 -330.47814 0 Loop time of 0.965653 on 1 procs for 895 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476475837 -330.47814188 -330.47814188 Force two-norm initial, final = 0.512017 4.17481e-12 Force max component initial, final = 0.428526 2.35799e-12 Final line search alpha, max atom move = 1 2.35799e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81489 | 0.81489 | 0.81489 | 0.0 | 84.39 Neigh | 0.046057 | 0.046057 | 0.046057 | 0.0 | 4.77 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 2.27 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.016979 | 0.016979 | 0.016979 | 0.0 | 1.76 Other | | 0.06566 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 77 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 : 1577013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577013 -330.48914 -330.48914 -2.4227414 -150.6848 171.10874 -27.692158 -330.48914 0 1577100 -330.48927 -330.48927 -0.087515541 -6.7991363 1.8554481 4.6811416 -330.48927 0 1577200 -330.48928 -330.48928 0.31735711 0.49648877 0.21306786 0.24251472 -330.48928 0 1577300 -330.48928 -330.48928 0.16120612 -0.0010439858 0.23703362 0.24762872 -330.48928 0 1577400 -330.48928 -330.48928 0.086706893 0.24685272 0.0097231326 0.0035448272 -330.48928 0 1577493 -330.48928 -330.48928 -0.010445189 -0.014701008 -0.0091603018 -0.0074742578 -330.48928 0 Loop time of 0.32636 on 1 procs for 480 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 = -330.489144457 -330.489275721 -330.489275721 Force two-norm initial, final = 0.28642 2.93974e-05 Force max component initial, final = 0.211889 1.82085e-05 Final line search alpha, max atom move = 1 1.82085e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2785 | 0.2785 | 0.2785 | 0.0 | 85.34 Neigh | 0.0058455 | 0.0058455 | 0.0058455 | 0.0 | 1.79 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 3.08 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.13 Other | | 0.03145 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1577493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577493 -330.47685 -330.47685 112.55965 -163.09038 223.44148 277.32784 -330.47685 0 1577500 -330.47748 -330.47748 -28.053428 -74.053088 -4.2044487 -5.9027484 -330.47748 0 1577600 -330.47764 -330.47764 1.2748522 2.0941416 2.0611726 -0.33075761 -330.47764 0 1577700 -330.47764 -330.47764 -0.35293898 -0.99188134 -0.6307508 0.56381518 -330.47764 0 1577800 -330.47764 -330.47764 0.18739085 -0.58652013 0.96243147 0.18626121 -330.47764 0 1577900 -330.47764 -330.47764 0.099820893 -0.32782155 0.17903274 0.44825149 -330.47764 0 1578000 -330.47764 -330.47764 0.025776595 0.028172026 0.0027309815 0.046426777 -330.47764 0 1578100 -330.47764 -330.47764 0.1394735 0.26417189 0.17606361 -0.02181501 -330.47764 0 1578200 -330.47764 -330.47764 0.0010575945 -0.070631063 -0.050953853 0.1247577 -330.47764 0 1578300 -330.47764 -330.47764 2.9075081e-05 -6.4973917e-05 -2.4519052e-05 0.00017671821 -330.47764 0 1578400 -330.47764 -330.47764 6.8060735e-06 5.7538053e-06 7.4260275e-06 7.2383877e-06 -330.47764 0 1578500 -330.47764 -330.47764 5.4783176e-10 -9.6204289e-09 1.9938837e-08 -8.674913e-09 -330.47764 0 1578553 -330.47764 -330.47764 1.9830374e-10 3.4537477e-09 -1.0208572e-08 7.3497353e-09 -330.47764 0 Loop time of 0.779002 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.476854939 -330.477641151 -330.477641151 Force two-norm initial, final = 0.496525 1.72289e-11 Force max component initial, final = 0.343423 1.26398e-11 Final line search alpha, max atom move = 1 1.26398e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65413 | 0.65413 | 0.65413 | 0.0 | 83.97 Neigh | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.02 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 3.13 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.13 Other | | 0.07573 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1578553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578553 -330.44634 -330.44634 178.04414 -178.97423 244.76721 468.33944 -330.44634 0 1578600 -330.4482 -330.4482 -0.68263234 0.49039323 1.8646281 -4.4029184 -330.4482 0 1578700 -330.44824 -330.44824 -3.3175359 -1.3145114 -7.0635716 -1.5745248 -330.44824 0 1578800 -330.44824 -330.44824 -0.13914149 -0.50779896 0.23802549 -0.14765099 -330.44824 0 1578900 -330.44824 -330.44824 -0.13939622 -0.25737248 -0.010814548 -0.15000164 -330.44824 0 1579000 -330.44824 -330.44824 -0.00062848975 -0.0011314818 -0.0017580567 0.0010040693 -330.44824 0 1579100 -330.44824 -330.44824 -9.4855051e-05 1.1593837e-05 -0.00051530884 0.00021914985 -330.44824 0 1579200 -330.44824 -330.44824 -6.993409e-06 -8.9649504e-05 1.9077069e-06 6.6761571e-05 -330.44824 0 1579300 -330.44824 -330.44824 -4.8163243e-07 -2.2274135e-06 -1.9078666e-07 9.7330292e-07 -330.44824 0 1579388 -330.44824 -330.44824 5.7310867e-09 1.2698558e-08 1.474784e-08 -1.0253139e-08 -330.44824 0 Loop time of 0.761157 on 1 procs for 835 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446339237 -330.448244521 -330.448244521 Force two-norm initial, final = 0.712855 2.93643e-11 Force max component initial, final = 0.580006 1.82627e-11 Final line search alpha, max atom move = 1 1.82627e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62097 | 0.62097 | 0.62097 | 0.0 | 81.58 Neigh | 0.034116 | 0.034116 | 0.034116 | 0.0 | 4.48 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.08621 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1579388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579388 -330.48203 -330.48203 -149.04866 -28.999543 -7.6614221 -410.485 -330.48203 0 1579400 -330.48354 -330.48354 53.03751 130.67551 -60.93379 89.370808 -330.48354 0 1579500 -330.48374 -330.48374 -0.61291748 3.4281509 1.4400812 -6.7069845 -330.48374 0 1579600 -330.48374 -330.48374 -0.17559372 0.072741772 -0.21628862 -0.38323432 -330.48374 0 1579700 -330.48374 -330.48374 -0.26511464 -0.64386757 0.39103506 -0.5425114 -330.48374 0 1579800 -330.48374 -330.48374 -0.07321187 -0.13369289 -0.06269581 -0.023246914 -330.48374 0 1579900 -330.48374 -330.48374 -0.0023999026 -0.0036113244 -0.002873057 -0.00071532633 -330.48374 0 1580000 -330.48374 -330.48374 6.0512179e-05 3.5160515e-05 -2.5597861e-05 0.00017197388 -330.48374 0 1580100 -330.48374 -330.48374 1.4101849e-07 2.6803757e-07 -8.0803426e-09 1.6309824e-07 -330.48374 0 1580176 -330.48374 -330.48374 4.3449713e-09 4.9440209e-09 7.2027625e-09 8.8813051e-10 -330.48374 0 Loop time of 1.18667 on 1 procs for 788 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 = -330.482028434 -330.483744673 -330.483744673 Force two-norm initial, final = 0.532762 1.47098e-11 Force max component initial, final = 0.508418 8.91914e-12 Final line search alpha, max atom move = 1 8.91914e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94599 | 0.94599 | 0.94599 | 0.0 | 79.72 Neigh | 0.030605 | 0.030605 | 0.030605 | 0.0 | 2.58 Comm | 0.063522 | 0.063522 | 0.063522 | 0.0 | 5.35 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1457 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580176 -330.44587 -330.44587 173.01101 -199.24154 248.34899 469.92559 -330.44587 0 1580200 -330.44771 -330.44771 -2.2718341 -4.0748965 -4.0330835 1.2924778 -330.44771 0 1580300 -330.44781 -330.44781 2.9297376 5.7319961 0.70056917 2.3566476 -330.44781 0 1580400 -330.44782 -330.44782 0.29764676 0.80354119 -0.2713356 0.3607347 -330.44782 0 1580500 -330.44782 -330.44782 0.28353375 0.62301326 0.1239006 0.10368738 -330.44782 0 1580600 -330.44782 -330.44782 0.30020469 0.20151235 0.30985581 0.38924591 -330.44782 0 1580700 -330.44782 -330.44782 -0.0012587399 0.021910376 0.055411256 -0.081097852 -330.44782 0 1580800 -330.44782 -330.44782 -0.060613853 -0.055074156 -0.054558076 -0.072209329 -330.44782 0 1580900 -330.44782 -330.44782 0.081192142 0.045779591 0.11934615 0.078450681 -330.44782 0 1581000 -330.44782 -330.44782 0.00024998276 -4.3793963e-05 -0.00013509297 0.0009288352 -330.44782 0 1581023 -330.44782 -330.44782 -0.00017235065 -6.7114923e-05 -0.00028797276 -0.00016196428 -330.44782 0 Loop time of 1.03564 on 1 procs for 847 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 = -330.445874591 -330.44781598 -330.44781598 Force two-norm initial, final = 0.725019 5.06347e-07 Force max component initial, final = 0.581972 3.56608e-07 Final line search alpha, max atom move = 1 3.56608e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79675 | 0.79675 | 0.79675 | 0.0 | 76.93 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 10.44 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 2.03 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.08 Other | | 0.1087 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1581023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581023 -330.40382 -330.40382 177.66703 -188.00027 226.25105 494.7503 -330.40382 0 1581100 -330.40586 -330.40586 -11.0094 -8.4453729 -19.170887 -5.4119411 -330.40586 0 1581200 -330.40588 -330.40588 0.25215116 0.57366882 0.013977619 0.16880705 -330.40588 0 1581300 -330.40588 -330.40588 0.19681836 0.24861218 0.091731167 0.25011173 -330.40588 0 1581400 -330.40588 -330.40588 0.27949528 0.55988407 -0.24875423 0.527356 -330.40588 0 1581500 -330.40588 -330.40588 0.0056727732 -0.00081546628 0.0071337499 0.010700036 -330.40588 0 1581600 -330.40588 -330.40588 0.01914017 0.036696853 0.018747825 0.0019758323 -330.40588 0 1581700 -330.40588 -330.40588 0.00051333557 0.003106972 -0.0018171582 0.00025019285 -330.40588 0 1581800 -330.40588 -330.40588 -5.3056532e-07 -2.425481e-06 2.6318123e-06 -1.7980273e-06 -330.40588 0 1581803 -330.40588 -330.40588 -1.5978294e-08 2.2740353e-09 -4.1032487e-08 -9.1764298e-09 -330.40588 0 Loop time of 0.848222 on 1 procs for 780 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.40382379 -330.405880238 -330.405880238 Force two-norm initial, final = 0.736786 9.28454e-10 Force max component initial, final = 0.612786 2.36502e-10 Final line search alpha, max atom move = 0.5 1.18251e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68801 | 0.68801 | 0.68801 | 0.0 | 81.11 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 2.73 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 2.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.09 Other | | 0.1159 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1581803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581803 -330.36167 -330.36167 167.28795 -154.7444 193.07786 463.53039 -330.36167 0 1581900 -330.36342 -330.36342 3.7388093 -7.1123682 9.6700799 8.6587162 -330.36342 0 1582000 -330.36343 -330.36343 -0.30992286 -0.0029389233 -0.22535197 -0.70147768 -330.36343 0 1582041 -330.36343 -330.36343 0.039843163 0.079001833 0.018260399 0.022267256 -330.36343 0 Loop time of 0.264984 on 1 procs for 238 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 = -330.361669066 -330.363430791 -330.363430791 Force two-norm initial, final = 0.673691 0.000137561 Force max component initial, final = 0.574184 9.78943e-05 Final line search alpha, max atom move = 1 9.78943e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21588 | 0.21588 | 0.21588 | 0.0 | 81.47 Neigh | 0.020841 | 0.020841 | 0.020841 | 0.0 | 7.86 Comm | 0.007405 | 0.007405 | 0.007405 | 0.0 | 2.79 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.10 Other | | 0.02054 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1582041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582041 -330.32371 -330.32371 151.16759 -96.587983 154.75814 395.33262 -330.32371 0 1582100 -330.32496 -330.32496 -30.079311 -29.440304 -27.207674 -33.589955 -330.32496 0 1582200 -330.32498 -330.32498 -0.36612555 0.4084945 -0.63428876 -0.87258237 -330.32498 0 1582300 -330.32499 -330.32499 -0.16513353 0.042357209 -0.57326293 0.035505127 -330.32499 0 1582400 -330.32499 -330.32499 0.0044705729 -0.020281486 0.025049985 0.0086432197 -330.32499 0 1582500 -330.32499 -330.32499 -0.0001363633 -0.0035509525 0.011704864 -0.0085630013 -330.32499 0 1582600 -330.32499 -330.32499 -0.00055335817 -0.0013341098 -0.00068933051 0.00036336581 -330.32499 0 1582700 -330.32499 -330.32499 4.3410255e-05 5.5079575e-06 0.00011499731 9.7254987e-06 -330.32499 0 1582800 -330.32499 -330.32499 -2.3960794e-05 -2.0027333e-05 -2.7988984e-05 -2.3866064e-05 -330.32499 0 1582900 -330.32499 -330.32499 -4.6834242e-08 -1.0545967e-07 -2.3363388e-08 -1.1679669e-08 -330.32499 0 1582940 -330.32499 -330.32499 -1.9256767e-08 1.446029e-08 -1.4265851e-08 -5.796474e-08 -330.32499 0 Loop time of 0.799751 on 1 procs for 899 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 = -330.323710997 -330.324985134 -330.324985134 Force two-norm initial, final = 0.559523 7.62003e-11 Force max component initial, final = 0.489761 7.18042e-11 Final line search alpha, max atom move = 1 7.18042e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67867 | 0.67867 | 0.67867 | 0.0 | 84.86 Neigh | 0.021683 | 0.021683 | 0.021683 | 0.0 | 2.71 Comm | 0.023363 | 0.023363 | 0.023363 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.12 Other | | 0.07492 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1582940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582940 -330.29341 -330.29341 128.47275 -28.654097 112.96907 301.10328 -330.29341 0 1583000 -330.29415 -330.29415 -8.630148 -8.2685848 -11.381859 -6.2399999 -330.29415 0 1583100 -330.29416 -330.29416 -0.60792869 0.2796706 -0.38203494 -1.7214217 -330.29416 0 1583200 -330.29416 -330.29416 1.3865804 1.2183958 1.6570516 1.2842936 -330.29416 0 1583300 -330.29416 -330.29416 0.18752567 0.32831005 0.15324718 0.081019774 -330.29416 0 1583400 -330.29416 -330.29416 -0.0003307623 0.0016063177 -0.0014434467 -0.0011551579 -330.29416 0 1583500 -330.29416 -330.29416 -6.989835e-05 0.00049559693 0.00034222341 -0.0010475154 -330.29416 0 1583600 -330.29416 -330.29416 -1.0754129e-05 5.2556802e-06 1.318612e-05 -5.0704186e-05 -330.29416 0 1583700 -330.29416 -330.29416 2.7196277e-06 6.5963698e-06 -5.3628155e-06 6.9253289e-06 -330.29416 0 1583722 -330.29416 -330.29416 -2.166231e-08 -3.0931631e-08 3.8051152e-08 -7.2106451e-08 -330.29416 0 Loop time of 0.787208 on 1 procs for 782 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29340648 -330.294158655 -330.294158655 Force two-norm initial, final = 0.416174 1.22881e-10 Force max component initial, final = 0.373064 8.93361e-11 Final line search alpha, max atom move = 1 8.93361e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 78.14 Neigh | 0.030238 | 0.030238 | 0.030238 | 0.0 | 3.84 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.43 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.11 Other | | 0.1217 | | | 15.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1583722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583722 -330.27312 -330.27312 88.374953 13.866427 66.974934 184.2835 -330.27312 0 1583800 -330.27342 -330.27342 -0.70794622 0.087650106 -1.7893268 -0.42216195 -330.27342 0 1583900 -330.27342 -330.27342 0.10202856 0.22899396 0.041453234 0.035638476 -330.27342 0 1584000 -330.27342 -330.27342 0.1143932 0.030433317 0.14728629 0.16545999 -330.27342 0 1584100 -330.27342 -330.27342 0.25221827 0.24310697 0.20009828 0.31344956 -330.27342 0 1584200 -330.27342 -330.27342 0.0046198289 0.016057914 -0.0015636804 -0.00063474685 -330.27342 0 1584217 -330.27342 -330.27342 -2.4981781e-05 7.5028211e-05 9.5540168e-05 -0.00024551372 -330.27342 0 Loop time of 0.544251 on 1 procs for 495 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.273118984 -330.273423397 -330.273423397 Force two-norm initial, final = 0.254365 8.04035e-07 Force max component initial, final = 0.228348 3.04218e-07 Final line search alpha, max atom move = 1 3.04218e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44649 | 0.44649 | 0.44649 | 0.0 | 82.04 Neigh | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.18 Comm | 0.012636 | 0.012636 | 0.012636 | 0.0 | 2.32 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.06721 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1584217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584217 -330.26392 -330.26392 25.127035 8.5618093 17.247422 49.571874 -330.26392 0 1584300 -330.26396 -330.26396 -0.02422013 -0.067896963 -0.070779587 0.06601616 -330.26396 0 1584400 -330.26396 -330.26396 -0.08552567 -0.10371714 -0.061863312 -0.090996562 -330.26396 0 1584500 -330.26396 -330.26396 0.00025014191 -0.00017890051 0.00043252508 0.00049680117 -330.26396 0 1584600 -330.26396 -330.26396 9.5497013e-09 -1.8516802e-07 -3.7478542e-08 2.5129566e-07 -330.26396 0 1584681 -330.26396 -330.26396 -7.2253998e-09 -1.4998732e-08 -9.4301075e-09 2.7526399e-09 -330.26396 0 Loop time of 0.377489 on 1 procs for 464 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 = -330.263922638 -330.263964017 -330.263964017 Force two-norm initial, final = 0.0714715 3.72262e-11 Force max component initial, final = 0.0614293 1.85866e-11 Final line search alpha, max atom move = 1 1.85866e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32316 | 0.32316 | 0.32316 | 0.0 | 85.61 Neigh | 0.0047712 | 0.0047712 | 0.0047712 | 0.0 | 1.26 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 3.02 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.13 Other | | 0.03759 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1584681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584681 -330.26604 -330.26604 -48.645846 -22.240639 -33.264684 -90.432215 -330.26604 0 1584700 -330.2661 -330.2661 -4.2716975 -6.2023607 -4.9442854 -1.6684464 -330.2661 0 1584800 -330.2661 -330.2661 -0.099098196 -0.063582729 0.15364813 -0.38735999 -330.2661 0 1584900 -330.2661 -330.2661 0.21158915 0.44522524 0.034459333 0.15508288 -330.2661 0 1585000 -330.2661 -330.2661 0.039015783 -0.027457054 0.02604531 0.11845909 -330.2661 0 1585100 -330.2661 -330.2661 0.0015131349 -0.0079178066 0.0050049647 0.0074522465 -330.2661 0 1585200 -330.2661 -330.2661 0.00013226468 0.00015936545 0.00016966899 6.7759586e-05 -330.2661 0 1585300 -330.2661 -330.2661 7.4193041e-07 -1.046378e-05 1.1504212e-05 1.1853592e-06 -330.2661 0 1585400 -330.2661 -330.2661 8.7857642e-08 -6.8595637e-08 7.3209465e-08 2.589591e-07 -330.2661 0 1585415 -330.2661 -330.2661 -2.8133165e-08 -4.5369375e-08 2.6282573e-07 -3.0185585e-07 -330.2661 0 Loop time of 0.6165 on 1 procs for 734 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 = -330.266039543 -330.266101151 -330.266101151 Force two-norm initial, final = 0.126171 5.03578e-10 Force max component initial, final = 0.112066 3.74065e-10 Final line search alpha, max atom move = 1 3.74065e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53023 | 0.53023 | 0.53023 | 0.0 | 86.01 Neigh | 0.0091054 | 0.0091054 | 0.0091054 | 0.0 | 1.48 Comm | 0.017867 | 0.017867 | 0.017867 | 0.0 | 2.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.11 Other | | 0.05842 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1585415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585415 -330.27931 -330.27931 -110.37539 -30.380371 -80.917469 -219.82832 -330.27931 0 1585500 -330.27966 -330.27966 3.3102831 6.1537314 16.908191 -13.131073 -330.27966 0 1585600 -330.27967 -330.27967 -0.52910356 -0.050555468 -0.51890291 -1.0178523 -330.27967 0 1585700 -330.27967 -330.27967 0.013801188 -0.0038566449 0.0097014418 0.035558767 -330.27967 0 1585800 -330.27967 -330.27967 -0.0045980374 0.0044938486 -0.00045785613 -0.017830105 -330.27967 0 1585900 -330.27967 -330.27967 2.1167328e-06 2.5643615e-05 -2.9631343e-05 1.0337926e-05 -330.27967 0 1585970 -330.27967 -330.27967 1.4321117e-08 6.7940988e-09 2.9618815e-08 6.5504379e-09 -330.27967 0 Loop time of 0.487342 on 1 procs for 555 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.279308132 -330.279667919 -330.279667919 Force two-norm initial, final = 0.301954 2.27571e-10 Force max component initial, final = 0.272405 5.92827e-11 Final line search alpha, max atom move = 1 5.92827e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39623 | 0.39623 | 0.39623 | 0.0 | 81.30 Neigh | 0.015607 | 0.015607 | 0.015607 | 0.0 | 3.20 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 2.96 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.12 Other | | 0.06044 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1585970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585970 -330.30287 -330.30287 -148.89112 6.6028637 -123.43999 -329.83622 -330.30287 0 1586000 -330.30363 -330.30363 -38.058754 -32.412152 -74.655569 -7.1085396 -330.30363 0 1586100 -330.3037 -330.3037 -11.120427 -1.857451 -9.366334 -22.137495 -330.3037 0 1586200 -330.30371 -330.30371 0.40260729 -0.75423816 1.1243949 0.83766509 -330.30371 0 1586300 -330.30371 -330.30371 0.20913076 0.22508867 0.37219245 0.030111173 -330.30371 0 1586400 -330.30371 -330.30371 0.0044636046 0.0041752033 0.0039300714 0.005285539 -330.30371 0 1586500 -330.30371 -330.30371 3.5867442e-05 0.00010659924 5.4521142e-06 -4.4490248e-06 -330.30371 0 1586600 -330.30371 -330.30371 -1.5978446e-07 4.092449e-06 3.0911868e-06 -7.6629891e-06 -330.30371 0 1586700 -330.30371 -330.30371 -1.3008197e-08 -3.1656951e-08 -2.1194576e-09 -5.2481819e-09 -330.30371 0 1586766 -330.30371 -330.30371 5.8109355e-10 -1.2069648e-09 3.8318133e-09 -8.815678e-10 -330.30371 0 Loop time of 0.736668 on 1 procs for 796 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 = -330.302872657 -330.303710204 -330.303710204 Force two-norm initial, final = 0.450753 9.43781e-12 Force max component initial, final = 0.408686 4.74731e-12 Final line search alpha, max atom move = 1 4.74731e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59992 | 0.59992 | 0.59992 | 0.0 | 81.44 Neigh | 0.028232 | 0.028232 | 0.028232 | 0.0 | 3.83 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 4.45 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.12 Other | | 0.07473 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1586766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586766 -330.33474 -330.33474 -171.26073 67.913348 -161.13511 -420.56044 -330.33474 0 1586800 -330.33605 -330.33605 -2.4918193 7.4742836 -1.513889 -13.435852 -330.33605 0 1586900 -330.33614 -330.33614 0.43920924 3.6310406 3.7830863 -6.0964992 -330.33614 0 1587000 -330.33615 -330.33615 0.87713745 0.91154884 0.72144224 0.99842126 -330.33615 0 1587100 -330.33615 -330.33615 -0.1140773 -0.068639424 -0.0002754289 -0.27331706 -330.33615 0 1587200 -330.33615 -330.33615 -0.00062093708 -0.0033487841 0.0002127986 0.0012731743 -330.33615 0 1587300 -330.33615 -330.33615 -0.00038123702 -0.00060296402 -0.00070342983 0.0001626828 -330.33615 0 1587392 -330.33615 -330.33615 -4.8633129e-05 -6.7856776e-05 -2.4031938e-05 -5.4010673e-05 -330.33615 0 Loop time of 0.803947 on 1 procs for 626 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334743377 -330.336145534 -330.336145534 Force two-norm initial, final = 0.582224 1.15108e-07 Force max component initial, final = 0.521034 8.40449e-08 Final line search alpha, max atom move = 1 8.40449e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67782 | 0.67782 | 0.67782 | 0.0 | 84.31 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 3.92 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 3.61 Output | 0.015776 | 0.015776 | 0.015776 | 0.0 | 1.96 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.04913 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1587392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587392 -330.37198 -330.37198 -188.71008 120.33571 -195.58137 -490.88458 -330.37198 0 1587400 -330.37346 -330.37346 -43.216706 -47.766985 -20.066128 -61.817006 -330.37346 0 1587500 -330.37393 -330.37393 2.4739195 2.0657516 3.486362 1.869645 -330.37393 0 1587600 -330.37394 -330.37394 0.22161643 -0.51084355 1.754614 -0.57892119 -330.37394 0 1587700 -330.37394 -330.37394 0.14911496 -0.17029305 0.30241136 0.31522656 -330.37394 0 1587800 -330.37394 -330.37394 0.0055169513 -0.00036970201 0.0018367427 0.015083813 -330.37394 0 1587847 -330.37394 -330.37394 0.0003306013 -0.00012474148 -1.3563115e-06 0.0011179017 -330.37394 0 Loop time of 0.52665 on 1 procs for 455 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 = -330.371978069 -330.373944527 -330.373944527 Force two-norm initial, final = 0.69155 2.55433e-06 Force max component initial, final = 0.608075 1.38497e-06 Final line search alpha, max atom move = 1 1.38497e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4122 | 0.4122 | 0.4122 | 0.0 | 78.27 Neigh | 0.068772 | 0.068772 | 0.068772 | 0.0 | 13.06 Comm | 0.012041 | 0.012041 | 0.012041 | 0.0 | 2.29 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.09 Other | | 0.03309 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 81 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 : 1587847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587847 -330.41088 -330.41088 -200.14238 152.34058 -226.05781 -526.7099 -330.41088 0 1587900 -330.41311 -330.41311 11.765754 21.638036 6.1251346 7.5340921 -330.41311 0 1588000 -330.41323 -330.41323 -0.49331919 -0.41819663 -0.58503025 -0.47673069 -330.41323 0 1588100 -330.41323 -330.41323 0.058502378 -0.55399999 0.516524 0.21298312 -330.41323 0 1588200 -330.41323 -330.41323 0.78797915 0.95911163 0.91061152 0.49421429 -330.41323 0 1588300 -330.41323 -330.41323 0.042789533 0.046873659 0.034833068 0.046661871 -330.41323 0 1588400 -330.41323 -330.41323 0.00062598172 0.0012888562 -4.6978495e-05 0.00063606745 -330.41323 0 1588500 -330.41323 -330.41323 6.8603324e-05 6.7320751e-05 6.3894486e-05 7.4594736e-05 -330.41323 0 1588590 -330.41323 -330.41323 -1.0458362e-07 -7.6063042e-08 -1.1093461e-07 -1.267532e-07 -330.41323 0 Loop time of 0.751523 on 1 procs for 743 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.410881616 -330.413232964 -330.413232964 Force two-norm initial, final = 0.755592 3.91451e-10 Force max component initial, final = 0.652352 1.57015e-10 Final line search alpha, max atom move = 1 1.57015e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63066 | 0.63066 | 0.63066 | 0.0 | 83.92 Neigh | 0.028604 | 0.028604 | 0.028604 | 0.0 | 3.81 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.49 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.10 Other | | 0.07268 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 1588590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588590 -330.44655 -330.44655 -192.40169 171.62639 -247.98609 -500.84537 -330.44655 0 1588600 -330.44823 -330.44823 34.052446 4.014291 0.38761697 97.755431 -330.44823 0 1588700 -330.44881 -330.44881 -17.672834 -17.907043 -23.379047 -11.732413 -330.44881 0 1588800 -330.44881 -330.44881 -0.05097784 0.16803383 -0.27596251 -0.045004845 -330.44881 0 1588900 -330.44881 -330.44881 -0.033324604 -0.084888352 0.34405059 -0.35913605 -330.44881 0 1589000 -330.44881 -330.44881 -0.1655438 -0.13197794 -0.37410204 0.0094485692 -330.44881 0 1589100 -330.44881 -330.44881 -0.039690287 0.018508479 -0.037141828 -0.10043751 -330.44881 0 1589200 -330.44881 -330.44881 -0.020232666 -0.016802806 -0.05234306 0.0084478679 -330.44881 0 1589300 -330.44881 -330.44881 0.0017215933 0.031380319 -0.022565712 -0.0036498266 -330.44881 0 1589400 -330.44881 -330.44881 0.00012021171 0.00011387267 0.00013358262 0.00011317985 -330.44881 0 1589468 -330.44881 -330.44881 4.2587936e-08 2.840294e-07 4.4188609e-07 -5.9815168e-07 -330.44881 0 Loop time of 0.722159 on 1 procs for 878 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 = -330.446545659 -330.448814964 -330.448814964 Force two-norm initial, final = 0.74356 2.56405e-09 Force max component initial, final = 0.620214 7.40838e-10 Final line search alpha, max atom move = 1 7.40838e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58048 | 0.58048 | 0.58048 | 0.0 | 80.38 Neigh | 0.055838 | 0.055838 | 0.055838 | 0.0 | 7.73 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 2.95 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.11 Other | | 0.06359 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589468 -330.47223 -330.47223 -149.75564 186.30287 -253.63323 -381.93655 -330.47223 0 1589500 -330.47358 -330.47358 -2.3171062 2.3963711 7.9218859 -17.269576 -330.47358 0 1589600 -330.47373 -330.47373 3.6276243 -13.805403 5.3285329 19.359742 -330.47373 0 1589700 -330.47374 -330.47374 -0.029620712 -0.35738839 0.37550648 -0.10698023 -330.47374 0 1589800 -330.47374 -330.47374 0.17668378 -0.041650484 1.1287183 -0.55701648 -330.47374 0 1589900 -330.47374 -330.47374 0.23746273 0.34373867 0.1183966 0.25025292 -330.47374 0 1590000 -330.47374 -330.47374 0.022014178 0.012962134 -0.0027846702 0.05586507 -330.47374 0 1590100 -330.47374 -330.47374 0.060943653 0.086919965 0.0043203938 0.0915906 -330.47374 0 1590200 -330.47374 -330.47374 -0.0007402656 -0.0025488505 -0.0029491212 0.0032771749 -330.47374 0 1590300 -330.47374 -330.47374 -1.2022683e-05 1.732214e-05 -4.8008661e-05 -5.3815268e-06 -330.47374 0 1590400 -330.47374 -330.47374 2.8823156e-06 1.0934916e-06 4.1231145e-06 3.4303405e-06 -330.47374 0 1590500 -330.47374 -330.47374 2.8460171e-08 2.9216828e-08 1.2385982e-08 4.3777702e-08 -330.47374 0 1590521 -330.47374 -330.47374 -9.6485419e-09 -3.3635331e-09 -2.0444484e-08 -5.1376091e-09 -330.47374 0 Loop time of 1.02343 on 1 procs for 1053 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 = -330.472226335 -330.473743735 -330.473743735 Force two-norm initial, final = 0.627177 2.74312e-11 Force max component initial, final = 0.472887 2.53153e-11 Final line search alpha, max atom move = 1 2.53153e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83702 | 0.83702 | 0.83702 | 0.0 | 81.79 Neigh | 0.052914 | 0.052914 | 0.052914 | 0.0 | 5.17 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 2.55 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.1063 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590521 -330.47993 -330.47993 -60.376766 199.23508 -233.77402 -146.59136 -330.47993 0 1590600 -330.48034 -330.48034 -2.1411194 -7.1754138 -0.40431955 1.1563753 -330.48034 0 1590700 -330.48035 -330.48035 -1.89863 -2.1705791 -2.6366357 -0.88867506 -330.48035 0 1590800 -330.48035 -330.48035 0.19126858 0.030625133 0.18768389 0.35549671 -330.48035 0 1590900 -330.48035 -330.48035 0.21192664 0.47089968 0.031097772 0.13378246 -330.48035 0 1591000 -330.48035 -330.48035 0.016750622 -0.042747069 0.071390976 0.021607958 -330.48035 0 1591100 -330.48035 -330.48035 0.32499358 0.33153657 0.40215802 0.24128616 -330.48035 0 1591166 -330.48035 -330.48035 0.085703282 0.1281303 0.067649072 0.061330473 -330.48035 0 Loop time of 0.539183 on 1 procs for 645 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 = -330.479930122 -330.480349417 -330.480349417 Force two-norm initial, final = 0.426115 0.00021086 Force max component initial, final = 0.289404 0.000158559 Final line search alpha, max atom move = 1 0.000158559 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42725 | 0.42725 | 0.42725 | 0.0 | 79.24 Neigh | 0.050971 | 0.050971 | 0.050971 | 0.0 | 9.45 Comm | 0.015279 | 0.015279 | 0.015279 | 0.0 | 2.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.04503 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1591166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591166 -330.46277 -330.46277 87.35127 228.37142 -191.87232 225.5547 -330.46277 0 1591200 -330.46335 -330.46335 -31.474535 -20.798802 -41.289859 -32.334944 -330.46335 0 1591300 -330.46339 -330.46339 -0.96136944 -4.3199825 0.9633571 0.47251711 -330.46339 0 1591400 -330.46339 -330.46339 -1.3362912 2.1727075 -3.0058208 -3.1757602 -330.46339 0 1591500 -330.4634 -330.4634 -0.18606611 -0.79350787 -0.90231699 1.1376265 -330.4634 0 1591600 -330.4634 -330.4634 0.11220252 0.040691107 1.7011356 -1.4052191 -330.4634 0 1591700 -330.4634 -330.4634 -0.068973883 0.081069898 -0.088729047 -0.1992625 -330.4634 0 1591719 -330.4634 -330.4634 -0.0087902956 0.014677127 0.0064211063 -0.04746912 -330.4634 0 Loop time of 0.510683 on 1 procs for 553 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 = -330.46277339 -330.46339784 -330.46339784 Force two-norm initial, final = 0.470555 6.5071e-05 Force max component initial, final = 0.282699 5.87568e-05 Final line search alpha, max atom move = 1 5.87568e-05 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41711 | 0.41711 | 0.41711 | 0.0 | 81.68 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 5.05 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 2.66 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.05362 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1591719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591719 -330.4155 -330.4155 306.35951 299.38847 -151.83643 771.52651 -330.4155 0 1591800 -330.42001 -330.42001 10.335448 11.430869 19.183263 0.39221219 -330.42001 0 1591900 -330.42013 -330.42013 -0.54691256 -1.9426213 -0.65323389 0.95511755 -330.42013 0 1592000 -330.42013 -330.42013 -0.20846968 -0.22347527 -0.35913732 -0.042796453 -330.42013 0 1592100 -330.42013 -330.42013 0.8108862 0.76982287 0.73117566 0.93166007 -330.42013 0 1592200 -330.42013 -330.42013 -0.0045233528 0.024834111 -0.051132549 0.012728379 -330.42013 0 1592300 -330.42013 -330.42013 0.1125691 0.092093225 0.15125959 0.094354479 -330.42013 0 1592400 -330.42013 -330.42013 0.0013950318 -0.038944227 0.018155046 0.024974276 -330.42013 0 1592500 -330.42013 -330.42013 0.023999392 0.0042850585 0.062573732 0.0051393851 -330.42013 0 1592600 -330.42013 -330.42013 -9.427625e-05 -0.00020726251 0.00017729507 -0.0002528613 -330.42013 0 1592700 -330.42013 -330.42013 -2.1085342e-05 -0.00015649533 5.904411e-05 3.4195195e-05 -330.42013 0 1592800 -330.42013 -330.42013 1.9248826e-07 1.7762945e-05 2.2723622e-05 -3.9909102e-05 -330.42013 0 1592900 -330.42013 -330.42013 -3.3886102e-09 4.936536e-09 -6.3813287e-09 -8.721038e-09 -330.42013 0 1592912 -330.42013 -330.42013 -1.8277996e-09 -2.1214605e-09 -2.5845686e-09 -7.7736972e-10 -330.42013 0 Loop time of 1.02292 on 1 procs for 1193 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 = -330.415495008 -330.420127793 -330.420127793 Force two-norm initial, final = 1.07584 6.70748e-12 Force max component initial, final = 0.955137 3.20135e-12 Final line search alpha, max atom move = 1 3.20135e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8811 | 0.8811 | 0.8811 | 0.0 | 86.14 Neigh | 0.032235 | 0.032235 | 0.032235 | 0.0 | 3.15 Comm | 0.027042 | 0.027042 | 0.027042 | 0.0 | 2.64 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.10 Other | | 0.08125 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1592912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592912 -330.34304 -330.34304 447.08088 283.81329 -105.3903 1162.8196 -330.34304 0 1593000 -330.35242 -330.35242 -6.5937567 -36.873099 12.274424 4.8174047 -330.35242 0 1593100 -330.35251 -330.35251 0.48448396 0.46487132 -0.74880648 1.737387 -330.35251 0 1593200 -330.35251 -330.35251 0.0042647065 0.33106623 -0.008094781 -0.31017733 -330.35251 0 1593300 -330.35251 -330.35251 -0.0074350025 0.14193455 -0.18849281 0.024253254 -330.35251 0 1593400 -330.35251 -330.35251 3.8630311e-05 0.0031894314 0.0041159813 -0.0071895217 -330.35251 0 1593500 -330.35251 -330.35251 0.00022806376 0.00024923402 0.00029200551 0.00014295175 -330.35251 0 1593600 -330.35251 -330.35251 1.1145853e-06 -5.2165755e-05 4.0457703e-05 1.5051808e-05 -330.35251 0 1593700 -330.35251 -330.35251 -1.1109956e-07 -7.139299e-08 -1.4303815e-07 -1.1886753e-07 -330.35251 0 1593767 -330.35251 -330.35251 3.0987046e-09 2.683706e-08 4.4487542e-08 -6.2028488e-08 -330.35251 0 Loop time of 0.746801 on 1 procs for 855 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 = -330.343039408 -330.352507878 -330.352507878 Force two-norm initial, final = 1.54205 1.00373e-10 Force max component initial, final = 1.43988 7.67848e-11 Final line search alpha, max atom move = 1 7.67848e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62386 | 0.62386 | 0.62386 | 0.0 | 83.54 Neigh | 0.039725 | 0.039725 | 0.039725 | 0.0 | 5.32 Comm | 0.021174 | 0.021174 | 0.021174 | 0.0 | 2.84 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06115 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593767 -330.2555 -330.2555 503.45209 213.75384 -58.847877 1355.4503 -330.2555 0 1593800 -330.26725 -330.26725 157.69308 54.114323 153.86212 265.10281 -330.26725 0 1593900 -330.26777 -330.26777 -2.2758888 -9.1146138 4.5530464 -2.266099 -330.26777 0 1594000 -330.26778 -330.26778 -2.3887358 -1.3634202 -1.0403301 -4.7624572 -330.26778 0 1594100 -330.26778 -330.26778 -0.93881527 -2.6445866 -1.6475444 1.4756852 -330.26778 0 1594200 -330.26778 -330.26778 0.90731504 2.2311387 -0.52987094 1.0206774 -330.26778 0 1594300 -330.26778 -330.26778 0.42602718 0.25351046 0.91657045 0.10800063 -330.26778 0 1594400 -330.26779 -330.26779 0.15056228 0.22481692 -0.0263983 0.25326821 -330.26779 0 1594500 -330.26779 -330.26779 -0.017422524 -0.030912632 -0.045015584 0.023660645 -330.26779 0 1594600 -330.26779 -330.26779 5.8000766e-07 0.00012838054 0.00048294971 -0.00060959023 -330.26779 0 1594692 -330.26779 -330.26779 -7.6154842e-07 -6.5295249e-07 -7.1818125e-07 -9.1351153e-07 -330.26779 0 Loop time of 1.01134 on 1 procs for 925 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 = -330.255498588 -330.267785024 -330.267785024 Force two-norm initial, final = 1.76586 2.44237e-09 Force max component initial, final = 1.67892 1.13117e-09 Final line search alpha, max atom move = 1 1.13117e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82778 | 0.82778 | 0.82778 | 0.0 | 81.85 Neigh | 0.032815 | 0.032815 | 0.032815 | 0.0 | 3.24 Comm | 0.053825 | 0.053825 | 0.053825 | 0.0 | 5.32 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.10 Other | | 0.09574 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594692 -330.16081 -330.16081 520.84586 142.50831 -17.072583 1437.1019 -330.16081 0 1594700 -330.17081 -330.17081 600.28123 1010.3081 594.05244 196.4832 -330.17081 0 1594800 -330.17409 -330.17409 2.4961514 14.091119 1.9537073 -8.5563719 -330.17409 0 1594900 -330.17415 -330.17415 -1.7439443 -1.373714 -5.8223684 1.9642495 -330.17415 0 1595000 -330.17415 -330.17415 0.94058744 -0.25353649 0.94563356 2.1296653 -330.17415 0 1595100 -330.17415 -330.17415 -0.11027261 -0.11737296 -0.018863971 -0.19458088 -330.17415 0 1595200 -330.17415 -330.17415 -0.048208574 -0.030714507 -0.091293811 -0.022617404 -330.17415 0 1595300 -330.17415 -330.17415 -0.064861087 -0.070395485 0.015240866 -0.13942864 -330.17415 0 1595356 -330.17415 -330.17415 -0.027461347 -0.0089910956 -0.040235429 -0.033157518 -330.17415 0 Loop time of 1.1486 on 1 procs for 664 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 = -330.160806275 -330.174152402 -330.174152402 Force two-norm initial, final = 1.85795 0.000101611 Force max component initial, final = 1.78068 4.98761e-05 Final line search alpha, max atom move = 1 4.98761e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96202 | 0.96202 | 0.96202 | 0.0 | 83.76 Neigh | 0.082054 | 0.082054 | 0.082054 | 0.0 | 7.14 Comm | 0.019559 | 0.019559 | 0.019559 | 0.0 | 1.70 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.06 Other | | 0.08414 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1595356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595356 -330.06576 -330.06576 514.98111 84.271515 14.34791 1446.3239 -330.06576 0 1595400 -330.07842 -330.07842 7.9509797 115.91112 -65.948079 -26.110107 -330.07842 0 1595500 -330.07882 -330.07882 0.23969934 -1.3814627 1.2128566 0.88770413 -330.07882 0 1595600 -330.07883 -330.07883 0.25565148 0.06825843 0.16854349 0.53015251 -330.07883 0 1595700 -330.07883 -330.07883 0.16232155 0.35250706 0.19241957 -0.057961983 -330.07883 0 1595800 -330.07883 -330.07883 0.14064961 0.15583578 0.1822553 0.083857752 -330.07883 0 1595900 -330.07883 -330.07883 -0.0095651998 -0.019316322 0.041433359 -0.050812637 -330.07883 0 1596000 -330.07883 -330.07883 -0.0083732817 -0.0234365 -0.02761466 0.025931315 -330.07883 0 1596041 -330.07883 -330.07883 -0.022402674 -0.016590207 -0.0078873757 -0.04273044 -330.07883 0 Loop time of 0.86941 on 1 procs for 685 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.065755101 -330.078826345 -330.078826345 Force two-norm initial, final = 1.86332 6.2628e-05 Force max component initial, final = 1.79277 5.29531e-05 Final line search alpha, max atom move = 1 5.29531e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69404 | 0.69404 | 0.69404 | 0.0 | 79.83 Neigh | 0.078178 | 0.078178 | 0.078178 | 0.0 | 8.99 Comm | 0.033588 | 0.033588 | 0.033588 | 0.0 | 3.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.09 Other | | 0.06266 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1596041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596041 -329.97544 -329.97544 491.55902 41.028707 34.571867 1399.0765 -329.97544 0 1596100 -329.9871 -329.9871 0.051073271 -26.726844 -64.226777 91.106841 -329.9871 0 1596200 -329.98728 -329.98728 2.2202804 3.2553233 3.4614627 -0.055944859 -329.98728 0 1596300 -329.98729 -329.98729 -0.23419435 2.0364579 -1.1650515 -1.5739895 -329.98729 0 1596400 -329.98729 -329.98729 0.043588428 -0.068717881 0.32807068 -0.12858752 -329.98729 0 1596500 -329.98729 -329.98729 0.79088452 0.83515627 0.52835283 1.0091445 -329.98729 0 1596600 -329.98729 -329.98729 -0.028087843 0.032807994 -0.16041387 0.043342343 -329.98729 0 1596700 -329.98729 -329.98729 -0.015403908 -0.12561906 0.073450288 0.00595705 -329.98729 0 1596800 -329.98729 -329.98729 -0.022569942 -0.018555213 -0.038047185 -0.011107427 -329.98729 0 1596900 -329.98729 -329.98729 9.1511577e-07 4.1291518e-07 5.5022118e-07 1.782211e-06 -329.98729 0 1597000 -329.98729 -329.98729 9.1588474e-07 1.1538955e-06 9.3512236e-07 6.5863639e-07 -329.98729 0 1597100 -329.98729 -329.98729 -1.4525442e-08 -3.0831464e-08 1.157391e-08 -2.4318772e-08 -329.98729 0 1597117 -329.98729 -329.98729 1.0074349e-08 1.2099066e-08 1.1841007e-08 6.2829749e-09 -329.98729 0 Loop time of 1.44516 on 1 procs for 1076 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975439614 -329.987286813 -329.987286813 Force two-norm initial, final = 1.79945 2.25222e-11 Force max component initial, final = 1.73487 1.5012e-11 Final line search alpha, max atom move = 1 1.5012e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 76.43 Neigh | 0.13197 | 0.13197 | 0.13197 | 0.0 | 9.13 Comm | 0.086353 | 0.086353 | 0.086353 | 0.0 | 5.98 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.08 Other | | 0.121 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1597117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597117 -329.89316 -329.89316 453.44583 9.8820851 45.657521 1304.7979 -329.89316 0 1597200 -329.90309 -329.90309 -2.8869359 -5.2864573 -2.8851602 -0.48919024 -329.90309 0 1597300 -329.90318 -329.90318 -2.016069 -1.6448184 0.42198594 -4.8253745 -329.90318 0 1597400 -329.90319 -329.90319 -0.69365359 -1.2227495 -1.0826978 0.22448659 -329.90319 0 1597500 -329.90319 -329.90319 -0.20217907 -0.12428648 -0.099110409 -0.38314034 -329.90319 0 1597600 -329.90319 -329.90319 -0.003348903 0.0017044161 -0.0090485035 -0.0027026216 -329.90319 0 1597700 -329.90319 -329.90319 -0.00040813923 0.0029537768 -0.003638912 -0.00053928256 -329.90319 0 1597800 -329.90319 -329.90319 -2.8807497e-05 5.3105605e-05 -1.4515497e-05 -0.0001250126 -329.90319 0 1597900 -329.90319 -329.90319 -8.2019693e-07 -6.3639671e-07 -9.4852924e-07 -8.7566483e-07 -329.90319 0 1597964 -329.90319 -329.90319 -2.2787282e-08 -1.6624499e-08 -2.3657306e-08 -2.8080042e-08 -329.90319 0 Loop time of 0.953145 on 1 procs for 847 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893158616 -329.903185902 -329.903185902 Force two-norm initial, final = 1.67693 5.64151e-11 Force max component initial, final = 1.61858 3.48273e-11 Final line search alpha, max atom move = 1 3.48273e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7267 | 0.7267 | 0.7267 | 0.0 | 76.24 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 12.50 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 2.48 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.08255 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 132 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 : 1597964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597964 -329.82052 -329.82052 399.92356 -19.105008 46.890112 1171.9856 -329.82052 0 1598000 -329.82819 -329.82819 -16.195085 -19.312881 -6.2849905 -22.987385 -329.82819 0 1598100 -329.82844 -329.82844 -1.4405224 -5.316603 -1.5268644 2.5219001 -329.82844 0 1598200 -329.82845 -329.82845 -0.85390652 -0.70039101 -0.93596468 -0.92536388 -329.82845 0 1598300 -329.82845 -329.82845 -0.39045182 -0.99911296 -0.022913824 -0.14932867 -329.82845 0 1598400 -329.82845 -329.82845 -0.0092444301 0.01589617 -0.01869818 -0.02493128 -329.82845 0 1598500 -329.82845 -329.82845 -0.033392847 -0.042124533 -0.031573277 -0.026480733 -329.82845 0 1598600 -329.82845 -329.82845 -0.0030486017 -0.002006965 -0.0021479184 -0.0049909216 -329.82845 0 1598666 -329.82845 -329.82845 -0.016963689 -0.0080189493 -0.023843998 -0.019028119 -329.82845 0 Loop time of 0.635374 on 1 procs for 702 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 = -329.82052064 -329.828446588 -329.828446588 Force two-norm initial, final = 1.50593 4.3122e-05 Force max component initial, final = 1.45435 2.95973e-05 Final line search alpha, max atom move = 1 2.95973e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5153 | 0.5153 | 0.5153 | 0.0 | 81.10 Neigh | 0.03483 | 0.03483 | 0.03483 | 0.0 | 5.48 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 4.27 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.12 Other | | 0.05719 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1598666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598666 -329.7578 -329.7578 336.03684 -45.79055 40.0557 1013.8454 -329.7578 0 1598700 -329.76344 -329.76344 -34.71712 -3.3511662 -12.095854 -88.70434 -329.76344 0 1598800 -329.76366 -329.76366 -1.0362118 -4.5675774 -2.0253202 3.4842623 -329.76366 0 1598900 -329.76366 -329.76366 -0.81422359 -2.7158574 0.41752421 -0.1443376 -329.76366 0 1599000 -329.76366 -329.76366 -0.18655672 -0.21325168 -0.26287353 -0.083544938 -329.76366 0 1599100 -329.76366 -329.76366 -0.00081145149 -0.0055002324 0.0072922097 -0.0042263318 -329.76366 0 1599164 -329.76366 -329.76366 -1.4892499e-05 -0.00021520224 0.0001611616 9.3631425e-06 -329.76366 0 Loop time of 0.485724 on 1 procs for 498 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757804941 -329.763658073 -329.763658073 Force two-norm initial, final = 1.30337 5.41245e-07 Force max component initial, final = 1.25853 2.67255e-07 Final line search alpha, max atom move = 1 2.67255e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38488 | 0.38488 | 0.38488 | 0.0 | 79.24 Neigh | 0.032714 | 0.032714 | 0.032714 | 0.0 | 6.74 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.78 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.10 Other | | 0.05407 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1599164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599164 -329.7048 -329.7048 270.60827 -61.36026 29.369609 843.81545 -329.7048 0 1599200 -329.7087 -329.7087 -60.968468 -38.849028 -74.616335 -69.44004 -329.7087 0 1599300 -329.70883 -329.70883 6.0672759 11.212926 4.8141082 2.1747933 -329.70883 0 1599400 -329.70883 -329.70883 -1.1726398 -1.5886503 -1.0326386 -0.89663063 -329.70883 0 1599500 -329.70883 -329.70883 -0.089937128 -0.019149873 0.019757734 -0.27041925 -329.70883 0 1599600 -329.70883 -329.70883 -0.2406683 -0.31050328 -0.37665537 -0.034846263 -329.70883 0 1599700 -329.70883 -329.70883 0.0041517696 0.036029526 0.052710493 -0.076284711 -329.70883 0 1599800 -329.70883 -329.70883 0.01575473 0.012847511 0.010546656 0.023870024 -329.70883 0 1599900 -329.70883 -329.70883 0.0007222594 0.0020996435 0.0026446416 -0.0025775069 -329.70883 0 1600000 -329.70883 -329.70883 0.0001180401 0.00011828773 0.0001088473 0.00012698528 -329.70883 0 1600100 -329.70883 -329.70883 -6.9374199e-07 -5.1674072e-07 -9.2209973e-07 -6.423855e-07 -329.70883 0 1600171 -329.70883 -329.70883 -9.4925689e-09 -6.8225858e-09 -7.8718223e-09 -1.3783299e-08 -329.70883 0 Loop time of 0.853912 on 1 procs for 1007 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 = -329.704799943 -329.708829742 -329.708829742 Force two-norm initial, final = 1.08608 2.34791e-11 Force max component initial, final = 1.04776 1.7113e-11 Final line search alpha, max atom move = 1 1.7113e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70409 | 0.70409 | 0.70409 | 0.0 | 82.45 Neigh | 0.020901 | 0.020901 | 0.020901 | 0.0 | 2.45 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 2.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.11 Other | | 0.1035 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 1600171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600171 -329.66141 -329.66141 209.76289 -59.535425 17.79923 671.02488 -329.66141 0 1600200 -329.66379 -329.66379 -2.7440703 -22.4048 26.251605 -12.079015 -329.66379 0 1600300 -329.66396 -329.66396 0.12658953 -0.55529214 3.3775033 -2.4424426 -329.66396 0 1600400 -329.66396 -329.66396 0.58105901 0.047363721 0.76290645 0.93290686 -329.66396 0 1600500 -329.66396 -329.66396 0.67206344 0.85622848 -0.30455609 1.4645179 -329.66396 0 1600600 -329.66396 -329.66396 -0.30483993 0.078889567 -0.47008284 -0.52332652 -329.66396 0 1600700 -329.66396 -329.66396 -0.1114802 -0.1283679 -0.098117046 -0.10795565 -329.66396 0 1600800 -329.66396 -329.66396 -0.15900117 -0.24874177 -0.085321814 -0.14293994 -329.66396 0 1600900 -329.66396 -329.66396 0.034416002 0.035557446 0.041811766 0.025878795 -329.66396 0 1601000 -329.66396 -329.66396 0.0012626193 5.2124395e-05 0.00066729389 0.0030684397 -329.66396 0 1601100 -329.66396 -329.66396 -1.5596031e-07 -3.3139192e-06 1.7103795e-06 1.1356588e-06 -329.66396 0 1601136 -329.66396 -329.66396 5.825607e-09 -1.99302e-08 -5.5338975e-08 9.2745995e-08 -329.66396 0 Loop time of 0.789231 on 1 procs for 965 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.661412077 -329.663963784 -329.663963784 Force two-norm initial, final = 0.86451 8.19573e-10 Force max component initial, final = 0.833396 3.07204e-10 Final line search alpha, max atom move = 1 3.07204e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65915 | 0.65915 | 0.65915 | 0.0 | 83.52 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 3.27 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 3.43 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.12 Other | | 0.07605 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1601136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601136 -329.6279 -329.6279 157.17534 -37.616436 7.7538861 501.38858 -329.6279 0 1601200 -329.62932 -329.62932 -6.2777232 0.67245943 -9.4726203 -10.033009 -329.62932 0 1601300 -329.62934 -329.62934 2.9206885 1.1694981 0.26949545 7.3230719 -329.62934 0 1601400 -329.62934 -329.62934 0.073762125 0.11056864 -0.12392139 0.23463912 -329.62934 0 1601500 -329.62934 -329.62934 -0.0051845701 0.024476057 -0.036691256 -0.0033385117 -329.62934 0 1601600 -329.62934 -329.62934 0.0060932668 0.0058764563 0.0062639259 0.0061394182 -329.62934 0 Loop time of 0.392925 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 = -329.627904986 -329.62934328 -329.62934328 Force two-norm initial, final = 0.645258 1.31703e-05 Force max component initial, final = 0.622825 7.78207e-06 Final line search alpha, max atom move = 1 7.78207e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32217 | 0.32217 | 0.32217 | 0.0 | 81.99 Neigh | 0.018814 | 0.018814 | 0.018814 | 0.0 | 4.79 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 3.22 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.13 Other | | 0.0387 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1601600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601600 -329.60495 -329.60495 110.36139 -5.3693455 1.0194253 335.4341 -329.60495 0 1601700 -329.60561 -329.60561 5.9651534 7.268422 9.4620505 1.1649876 -329.60561 0 1601800 -329.60561 -329.60561 0.54804681 0.67153888 0.43489666 0.53770488 -329.60561 0 1601900 -329.60561 -329.60561 0.16600642 0.20202828 0.12120054 0.17479044 -329.60561 0 1601995 -329.60561 -329.60561 5.0517042e-05 6.674962e-05 -0.00019543407 0.00028023558 -329.60561 0 Loop time of 0.309576 on 1 procs for 395 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 = -329.604954441 -329.605613182 -329.605613182 Force two-norm initial, final = 0.430777 4.31476e-06 Force max component initial, final = 0.416734 1.40708e-06 Final line search alpha, max atom move = 1 1.40708e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24951 | 0.24951 | 0.24951 | 0.0 | 80.60 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 6.64 Comm | 0.01013 | 0.01013 | 0.01013 | 0.0 | 3.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.12 Other | | 0.02895 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1601995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601995 -329.59338 -329.59338 59.386403 11.864325 -1.5748388 167.86972 -329.59338 0 1602000 -329.59349 -329.59349 -31.765822 -74.354432 -39.927677 18.984643 -329.59349 0 1602100 -329.59356 -329.59356 0.39793824 0.37066811 0.40151572 0.42163088 -329.59356 0 1602200 -329.59356 -329.59356 0.58636245 0.45434479 0.75679612 0.54794645 -329.59356 0 1602300 -329.59356 -329.59356 0.33356278 0.45264426 0.24692865 0.30111542 -329.59356 0 1602400 -329.59356 -329.59356 -1.9225243e-05 0.0015019133 0.00037767903 -0.0019372681 -329.59356 0 1602500 -329.59356 -329.59356 2.6738083e-05 -0.0002732196 0.00023593533 0.00011749852 -329.59356 0 1602600 -329.59356 -329.59356 -2.9585153e-07 -1.2050192e-07 -5.8523734e-07 -1.8181532e-07 -329.59356 0 1602684 -329.59356 -329.59356 -1.840369e-08 -2.3305947e-08 -1.1497495e-08 -2.040763e-08 -329.59356 0 Loop time of 0.625538 on 1 procs for 689 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593376926 -329.593555449 -329.593555449 Force two-norm initial, final = 0.216569 4.4118e-11 Force max component initial, final = 0.208578 2.89589e-11 Final line search alpha, max atom move = 1 2.89589e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5239 | 0.5239 | 0.5239 | 0.0 | 83.75 Neigh | 0.012192 | 0.012192 | 0.012192 | 0.0 | 1.95 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 2.74 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.11 Other | | 0.07149 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 34 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 : 1602684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602684 -329.59364 -329.59364 -1.3095584 0.68413252 -1.2112584 -3.4015492 -329.59364 0 1602700 -329.59365 -329.59365 -0.1755373 -0.96021548 0.39426232 0.039341261 -329.59365 0 1602800 -329.59365 -329.59365 -0.20524686 1.3725735 -1.3315924 -0.65672163 -329.59365 0 1602900 -329.59365 -329.59365 0.47544211 0.62816847 0.39370885 0.40444901 -329.59365 0 1603000 -329.59365 -329.59365 -0.2633072 0.0086124349 -0.31560004 -0.48293399 -329.59365 0 1603100 -329.59365 -329.59365 0.012670971 0.026395006 0.011259179 0.00035872717 -329.59365 0 1603124 -329.59365 -329.59365 0.055881233 0.093530319 0.037721547 0.036391834 -329.59365 0 Loop time of 0.48348 on 1 procs for 440 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593635984 -329.593649377 -329.593649377 Force two-norm initial, final = 0.0160151 0.000144488 Force max component initial, final = 0.00565659 0.000116217 Final line search alpha, max atom move = 1 0.000116217 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43407 | 0.43407 | 0.43407 | 0.0 | 89.78 Neigh | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.31 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.25 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.03648 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1603124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603124 -329.60572 -329.60572 -60.167935 -10.825561 -0.68521857 -168.99302 -329.60572 0 1603200 -329.6059 -329.6059 -1.5149988 0.21306247 -2.4109352 -2.3471238 -329.6059 0 1603300 -329.6059 -329.6059 -0.91948457 -0.74177093 -1.0634718 -0.95321097 -329.6059 0 1603400 -329.6059 -329.6059 -0.98324722 -0.98826416 -0.54568584 -1.4157917 -329.6059 0 1603500 -329.6059 -329.6059 -1.8464096 -1.8612126 -1.6240981 -2.0539183 -329.6059 0 1603600 -329.6059 -329.6059 0.006293706 0.0065953396 0.004726645 0.0075591334 -329.6059 0 1603636 -329.6059 -329.6059 5.5213408e-05 -0.0028998576 0.0031406546 -7.515684e-05 -329.6059 0 Loop time of 0.44147 on 1 procs for 512 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 = -329.605716495 -329.605900253 -329.605900253 Force two-norm initial, final = 0.217729 7.19159e-06 Force max component initial, final = 0.209985 3.90221e-06 Final line search alpha, max atom move = 1 3.90221e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33332 | 0.33332 | 0.33332 | 0.0 | 75.50 Neigh | 0.056171 | 0.056171 | 0.056171 | 0.0 | 12.72 Comm | 0.012266 | 0.012266 | 0.012266 | 0.0 | 2.78 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.11 Other | | 0.0391 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1603636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603636 -329.62919 -329.62919 -106.40824 4.8890525 -2.9337818 -321.17998 -329.62919 0 1603700 -329.62983 -329.62983 -1.54516 -0.14684008 -1.4236745 -3.0649654 -329.62983 0 1603800 -329.62984 -329.62984 1.9578437 1.5057092 2.3184583 2.0493636 -329.62984 0 1603900 -329.62984 -329.62984 0.1008257 0.16337659 0.18459228 -0.045491789 -329.62984 0 1604000 -329.62984 -329.62984 0.010100023 -0.14542393 0.14902936 0.026694636 -329.62984 0 1604100 -329.62984 -329.62984 0.0043081487 0.0063073452 0.0067805739 -0.00016347292 -329.62984 0 1604200 -329.62984 -329.62984 0.00050308913 0.00038728822 0.0005329185 0.00058906068 -329.62984 0 1604300 -329.62984 -329.62984 0.00012756063 -0.00044822754 0.00063419572 0.0001967137 -329.62984 0 1604400 -329.62984 -329.62984 -4.243496e-07 -5.729488e-06 3.6710559e-06 7.8538323e-07 -329.62984 0 1604453 -329.62984 -329.62984 3.56983e-07 3.9647153e-07 3.3832554e-07 3.3615193e-07 -329.62984 0 Loop time of 0.614327 on 1 procs for 817 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.629194287 -329.629840826 -329.629840826 Force two-norm initial, final = 0.412506 7.85645e-10 Force max component initial, final = 0.399064 4.92555e-10 Final line search alpha, max atom move = 1 4.92555e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5161 | 0.5161 | 0.5161 | 0.0 | 84.01 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 2.96 Comm | 0.019298 | 0.019298 | 0.019298 | 0.0 | 3.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.12 Other | | 0.05985 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1604453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604453 -329.66336 -329.66336 -146.40595 34.864551 -9.0616444 -465.02075 -329.66336 0 1604500 -329.6647 -329.6647 4.2581723 -0.93573223 24.469919 -10.75967 -329.6647 0 1604600 -329.66473 -329.66473 1.304992 1.9902593 0.82913657 1.0955802 -329.66473 0 1604700 -329.66473 -329.66473 0.5601932 -0.26994849 1.1844105 0.76611759 -329.66473 0 1604800 -329.66473 -329.66473 0.57574484 0.81634471 0.12812071 0.7827691 -329.66473 0 1604900 -329.66473 -329.66473 -0.023861859 -0.037146646 0.052038128 -0.08647706 -329.66473 0 1605000 -329.66473 -329.66473 0.14627437 0.22940436 0.10706065 0.10235808 -329.66473 0 1605100 -329.66473 -329.66473 -0.0023585555 -0.0060817865 -0.0012331274 0.00023924739 -329.66473 0 1605200 -329.66473 -329.66473 -0.0019478913 -0.002218274 -0.0018321158 -0.0017932842 -329.66473 0 1605300 -329.66473 -329.66473 -8.4486739e-06 -1.0139611e-05 -7.5849718e-06 -7.6214386e-06 -329.66473 0 1605364 -329.66473 -329.66473 5.6009979e-08 4.6340543e-08 3.9091746e-08 8.2597648e-08 -329.66473 0 Loop time of 0.957331 on 1 procs for 911 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 = -329.663358685 -329.664733848 -329.664733848 Force two-norm initial, final = 0.598656 1.4775e-10 Force max component initial, final = 0.577727 1.02622e-10 Final line search alpha, max atom move = 1 1.02622e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80077 | 0.80077 | 0.80077 | 0.0 | 83.65 Neigh | 0.018652 | 0.018652 | 0.018652 | 0.0 | 1.95 Comm | 0.04063 | 0.04063 | 0.04063 | 0.0 | 4.24 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.11 Other | | 0.09603 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1605364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605364 -329.70767 -329.70767 -191.31858 53.459822 -18.21112 -609.20445 -329.70767 0 1605400 -329.70999 -329.70999 46.707617 69.143913 86.833449 -15.854512 -329.70999 0 1605500 -329.71007 -329.71007 0.65846303 0.1574885 0.17474529 1.6431553 -329.71007 0 1605600 -329.71007 -329.71007 -0.31978713 0.75586564 -0.44623159 -1.2689954 -329.71007 0 1605700 -329.71007 -329.71007 0.57311516 0.55609989 0.63459249 0.5286531 -329.71007 0 1605800 -329.71007 -329.71007 0.00029494926 0.012643889 -0.015513987 0.0037549461 -329.71007 0 1605900 -329.71007 -329.71007 9.1147469e-06 2.5288813e-06 -1.2628871e-05 3.7444231e-05 -329.71007 0 1606000 -329.71007 -329.71007 -1.8642424e-07 2.374322e-07 -4.7210671e-07 -3.2459822e-07 -329.71007 0 1606100 -329.71007 -329.71007 5.5842898e-08 1.8069801e-08 9.0436472e-08 5.9022423e-08 -329.71007 0 1606141 -329.71007 -329.71007 -5.1976146e-09 -5.2407547e-09 -4.3474266e-09 -6.0046626e-09 -329.71007 0 Loop time of 0.9448 on 1 procs for 777 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.707665902 -329.710071973 -329.710071973 Force two-norm initial, final = 0.784937 1.64893e-11 Force max component initial, final = 0.756751 7.45953e-12 Final line search alpha, max atom move = 1 7.45953e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7808 | 0.7808 | 0.7808 | 0.0 | 82.64 Neigh | 0.028778 | 0.028778 | 0.028778 | 0.0 | 3.05 Comm | 0.020138 | 0.020138 | 0.020138 | 0.0 | 2.13 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.016431 | 0.016431 | 0.016431 | 0.0 | 1.74 Other | | 0.09852 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1606141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606141 -329.76208 -329.76208 -244.45782 51.310878 -28.529688 -756.15466 -329.76208 0 1606200 -329.76574 -329.76574 -3.2391461 2.5863904 -7.5679415 -4.7358871 -329.76574 0 1606300 -329.76586 -329.76586 -3.6654864 2.2245479 -5.2370421 -7.9839651 -329.76586 0 1606400 -329.76586 -329.76586 0.36573961 -0.033781052 0.7377161 0.39328378 -329.76586 0 1606500 -329.76586 -329.76586 0.0035072727 -0.010435909 0.017923909 0.0030338186 -329.76586 0 1606600 -329.76586 -329.76586 -0.002713003 -0.0036781191 0.00077353473 -0.0052344246 -329.76586 0 1606700 -329.76586 -329.76586 -0.033724615 -0.056897993 -0.016560264 -0.027715586 -329.76586 0 1606800 -329.76586 -329.76586 -0.00095906793 -0.0054410655 0.00053720552 0.0020266562 -329.76586 0 1606900 -329.76586 -329.76586 -0.00020546379 -0.00062137065 -0.0006376435 0.00064262279 -329.76586 0 1607000 -329.76586 -329.76586 -1.689937e-07 -1.3407567e-07 -2.1681734e-07 -1.560881e-07 -329.76586 0 1607006 -329.76586 -329.76586 -4.4935611e-08 6.5098766e-08 -1.3608556e-07 -6.3820041e-08 -329.76586 0 Loop time of 0.84042 on 1 procs for 865 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 = -329.762081914 -329.765864259 -329.765864259 Force two-norm initial, final = 0.972672 2.04421e-10 Force max component initial, final = 0.939121 1.68979e-10 Final line search alpha, max atom move = 1 1.68979e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72677 | 0.72677 | 0.72677 | 0.0 | 86.48 Neigh | 0.028912 | 0.028912 | 0.028912 | 0.0 | 3.44 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.47 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.10 Other | | 0.06293 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1607006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607006 -329.82707 -329.82707 -301.79896 32.81742 -37.772276 -900.44201 -329.82707 0 1607100 -329.83252 -329.83252 -5.4910328 -1.6042399 -15.533085 0.6642266 -329.83252 0 1607200 -329.83256 -329.83256 -0.91935203 -0.39866423 -1.330487 -1.0289048 -329.83256 0 1607300 -329.83256 -329.83256 0.73884135 0.45325708 1.1408949 0.62237206 -329.83256 0 1607400 -329.83256 -329.83256 -0.093847608 -0.038548016 -0.12749492 -0.11549989 -329.83256 0 1607500 -329.83256 -329.83256 -0.04156482 -0.060595357 -0.0068701143 -0.057228988 -329.83256 0 1607600 -329.83256 -329.83256 -0.0023536866 -0.0077953589 0.0042682321 -0.0035339331 -329.83256 0 1607607 -329.83256 -329.83256 -0.010398024 -0.014931344 -0.0065474201 -0.0097153079 -329.83256 0 Loop time of 0.737314 on 1 procs for 601 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.82707438 -329.832559409 -329.832559409 Force two-norm initial, final = 1.15629 2.3716e-05 Force max component initial, final = 1.11806 1.85318e-05 Final line search alpha, max atom move = 1 1.85318e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59995 | 0.59995 | 0.59995 | 0.0 | 81.37 Neigh | 0.06888 | 0.06888 | 0.06888 | 0.0 | 9.34 Comm | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.08 Other | | 0.05024 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607607 -329.90321 -329.90321 -354.78634 6.8518917 -43.280684 -1027.9302 -329.90321 0 1607700 -329.91052 -329.91052 18.916423 14.27725 21.624832 20.847187 -329.91052 0 1607800 -329.91056 -329.91056 0.26856168 -0.015260107 0.77318315 0.047761991 -329.91056 0 1607900 -329.91056 -329.91056 -0.26656784 -0.24296289 -0.25851175 -0.29822887 -329.91056 0 1608000 -329.91056 -329.91056 -0.0022526012 -0.0014066284 -0.0075529102 0.0022017352 -329.91056 0 1608100 -329.91056 -329.91056 -4.9082155e-05 0.00015491701 0.0010342347 -0.0013363982 -329.91056 0 1608178 -329.91056 -329.91056 -0.00012293584 -9.9435116e-05 0.00019179884 -0.00046117125 -329.91056 0 Loop time of 0.795687 on 1 procs for 571 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.903207992 -329.910563562 -329.910563562 Force two-norm initial, final = 1.3194 6.54866e-07 Force max component initial, final = 1.27598 5.72535e-07 Final line search alpha, max atom move = 1 5.72535e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61017 | 0.61017 | 0.61017 | 0.0 | 76.68 Neigh | 0.081577 | 0.081577 | 0.081577 | 0.0 | 10.25 Comm | 0.048934 | 0.048934 | 0.048934 | 0.0 | 6.15 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.05434 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1608178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608178 -329.99021 -329.99021 -392.14606 -15.836247 -41.517103 -1119.0848 -329.99021 0 1608200 -329.99876 -329.99876 40.479304 50.215271 193.00519 -121.78255 -329.99876 0 1608300 -329.99927 -329.99927 -1.589086 2.2326251 4.3020278 -11.301911 -329.99927 0 1608400 -329.99928 -329.99928 0.5503978 1.0913233 0.57040509 -0.010534947 -329.99928 0 1608500 -329.99928 -329.99928 -0.0054962444 -0.031706414 -0.014611179 0.02982886 -329.99928 0 1608600 -329.99928 -329.99928 0.0025391046 0.0022363035 0.002906703 0.0024743071 -329.99928 0 1608692 -329.99928 -329.99928 3.1959606e-06 -4.9098614e-06 1.5369152e-05 -8.7140909e-07 -329.99928 0 Loop time of 0.428285 on 1 procs for 514 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 = -329.990211676 -329.999283027 -329.999283027 Force two-norm initial, final = 1.43753 2.06601e-08 Force max component initial, final = 1.38866 1.90648e-08 Final line search alpha, max atom move = 1 1.90648e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34577 | 0.34577 | 0.34577 | 0.0 | 80.73 Neigh | 0.030987 | 0.030987 | 0.030987 | 0.0 | 7.24 Comm | 0.013452 | 0.013452 | 0.013452 | 0.0 | 3.14 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.11 Other | | 0.03752 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1608692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608692 -330.08588 -330.08588 -409.35479 -34.356409 -30.804036 -1162.9039 -330.08588 0 1608700 -330.09405 -330.09405 23.77445 55.953747 47.752702 -32.383101 -330.09405 0 1608800 -330.0962 -330.0962 31.063147 29.810778 19.27037 44.108292 -330.0962 0 1608900 -330.09621 -330.09621 0.13312533 -0.14432377 1.0563564 -0.51265664 -330.09621 0 1609000 -330.09621 -330.09621 0.25803574 0.37721549 0.61202379 -0.21513206 -330.09621 0 1609100 -330.09621 -330.09621 0.0054737125 0.013416792 -0.00019657823 0.003200924 -330.09621 0 1609200 -330.09621 -330.09621 0.001421201 0.0019339435 -0.00036225123 0.0026919109 -330.09621 0 1609300 -330.09621 -330.09621 5.9151007e-05 5.6979061e-05 4.3125639e-05 7.7348321e-05 -330.09621 0 1609348 -330.09621 -330.09621 2.967979e-06 3.3242411e-06 2.7569882e-06 2.8227076e-06 -330.09621 0 Loop time of 0.718951 on 1 procs for 656 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085881969 -330.096212305 -330.096212305 Force two-norm initial, final = 1.49611 6.93105e-09 Force max component initial, final = 1.44251 4.12115e-09 Final line search alpha, max atom move = 1 4.12115e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55233 | 0.55233 | 0.55233 | 0.0 | 76.82 Neigh | 0.085158 | 0.085158 | 0.085158 | 0.0 | 11.84 Comm | 0.031788 | 0.031788 | 0.031788 | 0.0 | 4.42 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.0489 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609348 -330.18591 -330.18591 -410.52612 -59.54859 -12.317498 -1159.7123 -330.18591 0 1609400 -330.19649 -330.19649 -5.353307 -14.900324 -57.769761 56.610164 -330.19649 0 1609500 -330.19684 -330.19684 2.8986753 0.24957394 17.259053 -8.8126013 -330.19684 0 1609600 -330.19686 -330.19686 -0.13669098 -0.0070790912 -0.47669014 0.073696286 -330.19686 0 1609700 -330.19686 -330.19686 -0.16252143 0.03915889 0.011648583 -0.53837177 -330.19686 0 1609800 -330.19686 -330.19686 0.18877196 -0.02827594 0.23236738 0.36222445 -330.19686 0 1609900 -330.19686 -330.19686 -0.0046959657 -0.003558626 -0.0049308239 -0.0055984473 -330.19686 0 1610000 -330.19686 -330.19686 0.0020063668 0.0018894892 0.0018023532 0.002327258 -330.19686 0 1610054 -330.19686 -330.19686 8.5549279e-05 8.367883e-05 8.6174156e-05 8.679485e-05 -330.19686 0 Loop time of 0.616493 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 = -330.185905661 -330.196860932 -330.196860932 Force two-norm initial, final = 1.49542 1.9215e-07 Force max component initial, final = 1.43803 1.0765e-07 Final line search alpha, max atom move = 1 1.0765e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48337 | 0.48337 | 0.48337 | 0.0 | 78.41 Neigh | 0.052682 | 0.052682 | 0.052682 | 0.0 | 8.55 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 3.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.12 Other | | 0.05862 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 130 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 : 1610054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610054 -330.2843 -330.2843 -393.66772 -93.365648 15.749638 -1103.3871 -330.2843 0 1610100 -330.29474 -330.29474 -10.570544 -7.0629046 -6.7451426 -17.903586 -330.29474 0 1610200 -330.29498 -330.29498 1.920335 1.6675884 1.5888085 2.5046081 -330.29498 0 1610300 -330.29499 -330.29499 0.69319614 1.2417625 0.84235061 -0.0045247341 -330.29499 0 1610400 -330.29499 -330.29499 -0.039864913 -0.011177494 -0.24058001 0.13216277 -330.29499 0 1610500 -330.29499 -330.29499 -0.16648428 -0.13942173 -0.071500749 -0.28853037 -330.29499 0 1610600 -330.29499 -330.29499 -0.013165953 -0.024421611 0.0038766199 -0.018952868 -330.29499 0 1610700 -330.29499 -330.29499 -0.0040366879 0.015716485 -0.039221375 0.011394827 -330.29499 0 1610800 -330.29499 -330.29499 0.00027590908 0.0020377016 -0.020232039 0.019022065 -330.29499 0 1610900 -330.29499 -330.29499 0.00016120809 0.00032517745 -3.6928102e-05 0.00019537491 -330.29499 0 1611000 -330.29499 -330.29499 -5.9370592e-07 5.9297241e-07 -2.4223961e-06 4.8305952e-08 -330.29499 0 1611097 -330.29499 -330.29499 -7.2842727e-07 -1.622114e-08 -2.4682782e-06 2.9921749e-07 -330.29499 0 Loop time of 1.09724 on 1 procs for 1043 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.284302243 -330.294985457 -330.294985457 Force two-norm initial, final = 1.42812 3.09259e-09 Force max component initial, final = 1.3677 3.05837e-09 Final line search alpha, max atom move = 1 3.05837e-09 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93591 | 0.93591 | 0.93591 | 0.0 | 85.30 Neigh | 0.032922 | 0.032922 | 0.032922 | 0.0 | 3.00 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 2.48 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Other | | 0.0999 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1611097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611097 -330.37354 -330.37354 -350.88729 -130.32155 53.598152 -975.93848 -330.37354 0 1611100 -330.37465 -330.37465 481.338 346.10847 70.720371 1027.1851 -330.37465 0 1611200 -330.38267 -330.38267 1.7638745 -3.2569098 6.8264206 1.7221128 -330.38267 0 1611300 -330.38271 -330.38271 -2.2776322 -2.0681262 -4.1439313 -0.62083894 -330.38271 0 1611400 -330.38271 -330.38271 -0.51370298 -0.93882506 0.060642891 -0.66292676 -330.38271 0 1611500 -330.38271 -330.38271 0.0061256373 -0.078019863 0.023715621 0.072681154 -330.38271 0 1611600 -330.38271 -330.38271 0.0063925593 0.00076992076 0.11050437 -0.092096609 -330.38271 0 1611700 -330.38271 -330.38271 -0.0045471221 -0.0014465058 -0.0031011627 -0.0090936979 -330.38271 0 1611747 -330.38271 -330.38271 0.001029196 0.00148672 0.001765849 -0.00016498107 -330.38271 0 Loop time of 0.678423 on 1 procs for 650 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 = -330.373539657 -330.382712184 -330.382712184 Force two-norm initial, final = 1.27281 3.4997e-06 Force max component initial, final = 1.20933 2.18723e-06 Final line search alpha, max atom move = 1 2.18723e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57767 | 0.57767 | 0.57767 | 0.0 | 85.15 Neigh | 0.028757 | 0.028757 | 0.028757 | 0.0 | 4.24 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 2.62 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.10 Other | | 0.05343 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1611747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611747 -330.44524 -330.44524 -271.62325 -160.3288 96.1694 -750.71036 -330.44524 0 1611800 -330.45125 -330.45125 -29.742699 -45.03608 -22.094851 -22.097165 -330.45125 0 1611900 -330.45145 -330.45145 0.091391963 -0.73808294 -0.040293907 1.0525527 -330.45145 0 1612000 -330.45145 -330.45145 -0.70291643 -0.51338914 -0.77708133 -0.81827884 -330.45145 0 1612100 -330.45146 -330.45146 0.083054573 0.12455563 -0.34863026 0.47323835 -330.45146 0 1612200 -330.45146 -330.45146 -0.010028493 0.025115766 0.0042214674 -0.059422714 -330.45146 0 1612231 -330.45146 -330.45146 0.061825719 0.070529647 0.062504 0.052443511 -330.45146 0 Loop time of 0.420889 on 1 procs for 484 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 = -330.445236889 -330.451455456 -330.451455456 Force two-norm initial, final = 0.998719 0.000133992 Force max component initial, final = 0.929969 8.73454e-05 Final line search alpha, max atom move = 1 8.73454e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33943 | 0.33943 | 0.33943 | 0.0 | 80.65 Neigh | 0.030412 | 0.030412 | 0.030412 | 0.0 | 7.23 Comm | 0.013174 | 0.013174 | 0.013174 | 0.0 | 3.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.11 Other | | 0.03731 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 1612231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612231 -330.4923 -330.4923 -149.83628 -165.145 138.40151 -422.76536 -330.4923 0 1612300 -330.49463 -330.49463 -1.8323373 -5.7659237 0.69037413 -0.42146232 -330.49463 0 1612400 -330.49468 -330.49468 -1.9646233 -10.822617 4.1593072 0.76944025 -330.49468 0 1612500 -330.49468 -330.49468 0.94923564 0.7666582 -0.079701449 2.1607502 -330.49468 0 1612600 -330.49468 -330.49468 0.31275019 -0.85262262 1.2584191 0.53245413 -330.49468 0 1612700 -330.49468 -330.49468 0.0068551325 -0.016048812 -0.024771316 0.061385526 -330.49468 0 1612800 -330.49468 -330.49468 0.0078338643 -0.0040656538 0.020820023 0.0067472239 -330.49468 0 1612900 -330.49468 -330.49468 0.00028311481 -0.00036773346 0.00042744992 0.00078962796 -330.49468 0 1613000 -330.49468 -330.49468 6.0544208e-08 1.3704145e-08 -4.0690524e-08 2.08619e-07 -330.49468 0 1613100 -330.49468 -330.49468 2.011108e-07 8.4880834e-08 4.552249e-07 6.3226678e-08 -330.49468 0 1613190 -330.49468 -330.49468 1.5831693e-08 1.5414535e-08 1.3563536e-08 1.8517006e-08 -330.49468 0 Loop time of 1.47442 on 1 procs for 959 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49230261 -330.494682477 -330.494682477 Force two-norm initial, final = 0.61055 3.59163e-11 Force max component initial, final = 0.523589 2.29371e-11 Final line search alpha, max atom move = 1 2.29371e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 81.22 Neigh | 0.048639 | 0.048639 | 0.048639 | 0.0 | 3.30 Comm | 0.067779 | 0.067779 | 0.067779 | 0.0 | 4.60 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1594 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1613190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613190 -330.51187 -330.51187 -32.681075 -164.05433 175.7156 -109.70449 -330.51187 0 1613200 -330.51208 -330.51208 -24.345305 -12.084632 -49.703387 -11.247896 -330.51208 0 1613300 -330.51214 -330.51214 -2.3651135 0.86132843 -3.9220477 -4.0346214 -330.51214 0 1613400 -330.51214 -330.51214 0.44255043 0.96189547 -0.90697476 1.2727306 -330.51214 0 1613500 -330.51214 -330.51214 0.26934432 -0.38566271 0.94576817 0.24792751 -330.51214 0 1613600 -330.51214 -330.51214 0.32958637 0.32790162 0.42354375 0.23731374 -330.51214 0 1613700 -330.51214 -330.51214 0.0046030897 0.0082961514 0.0037405928 0.001772525 -330.51214 0 1613800 -330.51214 -330.51214 0.00037655264 0.0010306641 0.00040412551 -0.00030513172 -330.51214 0 1613900 -330.51214 -330.51214 0.00017721732 0.00021188265 0.00014626069 0.00017350861 -330.51214 0 1614000 -330.51214 -330.51214 5.0560281e-09 2.9070495e-09 1.1010483e-08 1.2505521e-09 -330.51214 0 1614053 -330.51214 -330.51214 -6.4264808e-09 -1.4306946e-08 -1.1512537e-09 -3.8212422e-09 -330.51214 0 Loop time of 0.868631 on 1 procs for 863 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.511869994 -330.512140893 -330.512140893 Force two-norm initial, final = 0.331139 2.32836e-11 Force max component initial, final = 0.217589 1.77193e-11 Final line search alpha, max atom move = 1 1.77193e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70357 | 0.70357 | 0.70357 | 0.0 | 81.00 Neigh | 0.057569 | 0.057569 | 0.057569 | 0.0 | 6.63 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 2.58 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.10 Other | | 0.08402 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1614053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614053 -330.50654 -330.50654 59.404168 -182.45152 217.77513 142.88889 -330.50654 0 1614100 -330.50684 -330.50684 -7.4600708 5.2676647 -18.606897 -9.0409806 -330.50684 0 1614200 -330.50685 -330.50685 2.63361 3.9470894 0.16791474 3.7858258 -330.50685 0 1614300 -330.50685 -330.50685 0.48917397 0.35630663 0.31437613 0.79683915 -330.50685 0 1614400 -330.50685 -330.50685 0.62647722 -0.074216999 0.5720292 1.3816195 -330.50685 0 1614500 -330.50685 -330.50685 -0.3533932 -0.15134895 -0.80062137 -0.10820929 -330.50685 0 1614600 -330.50685 -330.50685 -0.17699092 -0.18312092 -0.36439506 0.016543236 -330.50685 0 1614700 -330.50685 -330.50685 -0.041179105 -0.03525742 -0.084859143 -0.0034207512 -330.50685 0 1614800 -330.50685 -330.50685 0.023251099 -0.077413777 0.089140923 0.058026153 -330.50685 0 1614900 -330.50685 -330.50685 0.00062920527 0.00042538699 0.00075427791 0.00070795091 -330.50685 0 1614955 -330.50685 -330.50685 -1.8065321e-05 -0.00042545997 0.00015192111 0.00021934289 -330.50685 0 Loop time of 0.733601 on 1 procs for 902 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 = -330.506539478 -330.506852342 -330.506852342 Force two-norm initial, final = 0.398326 6.27769e-07 Force max component initial, final = 0.269662 5.27009e-07 Final line search alpha, max atom move = 1 5.27009e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6251 | 0.6251 | 0.6251 | 0.0 | 85.21 Neigh | 0.01211 | 0.01211 | 0.01211 | 0.0 | 1.65 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 3.01 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.13 Other | | 0.07321 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1614955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614955 -330.48169 -330.48169 139.85937 -194.80214 249.57189 364.80837 -330.48169 0 1615000 -330.48293 -330.48293 -6.8160972 -4.1185693 -8.3361865 -7.9935359 -330.48293 0 1615100 -330.48297 -330.48297 2.6189271 2.2402871 6.6289519 -1.0124576 -330.48297 0 1615200 -330.48297 -330.48297 0.022547365 -0.04298647 0.046124314 0.064504251 -330.48297 0 1615300 -330.48297 -330.48297 0.053529869 0.062079811 0.044180726 0.05432907 -330.48297 0 1615400 -330.48297 -330.48297 -9.2975041e-06 -0.00027717931 -0.0002178629 0.0004671497 -330.48297 0 1615500 -330.48297 -330.48297 -1.811276e-07 -2.4798029e-07 -1.9085299e-07 -1.0454951e-07 -330.48297 0 1615564 -330.48297 -330.48297 -4.8898984e-09 -1.0225998e-08 -7.157541e-09 2.7138442e-09 -330.48297 0 Loop time of 0.600622 on 1 procs for 609 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 = -330.481692965 -330.482970943 -330.482970943 Force two-norm initial, final = 0.613984 2.31679e-11 Force max component initial, final = 0.451748 1.26685e-11 Final line search alpha, max atom move = 1 1.26685e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45486 | 0.45486 | 0.45486 | 0.0 | 75.73 Neigh | 0.059642 | 0.059642 | 0.059642 | 0.0 | 9.93 Comm | 0.031089 | 0.031089 | 0.031089 | 0.0 | 5.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.12 Other | | 0.05422 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1615564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615564 -330.51054 -330.51054 -118.47429 -22.668655 -7.9695501 -324.78466 -330.51054 0 1615600 -330.51165 -330.51165 0.069143302 -16.11054 5.6351448 10.682825 -330.51165 0 1615700 -330.51171 -330.51171 -2.1759919 -0.46435832 -3.4835808 -2.5800367 -330.51171 0 1615800 -330.51171 -330.51171 -1.131605 -1.322125 -1.3212557 -0.75143416 -330.51171 0 1615900 -330.51171 -330.51171 -0.66387427 -1.3733127 -0.17298988 -0.44532027 -330.51171 0 1616000 -330.51171 -330.51171 -0.0016689438 -0.0072254883 -0.0030113106 0.0052299674 -330.51171 0 1616100 -330.51171 -330.51171 -0.0013030905 0.0040677496 -0.0083646627 0.00038764141 -330.51171 0 1616133 -330.51171 -330.51171 2.4581877e-05 0.0003505305 -0.00010853361 -0.00016825126 -330.51171 0 Loop time of 0.42724 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510536172 -330.511713748 -330.511713748 Force two-norm initial, final = 0.421964 1.40197e-06 Force max component initial, final = 0.402225 4.34054e-07 Final line search alpha, max atom move = 1 4.34054e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35241 | 0.35241 | 0.35241 | 0.0 | 82.48 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 4.82 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.18 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.12 Other | | 0.04002 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1616133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616133 -330.4782 -330.4782 140.1715 -212.72407 250.34096 382.89762 -330.4782 0 1616200 -330.4796 -330.4796 7.6139577 1.4720152 9.6888387 11.681019 -330.4796 0 1616300 -330.47962 -330.47962 0.0015168989 0.1731388 -0.095341028 -0.073247074 -330.47962 0 1616400 -330.47962 -330.47962 0.011854009 -0.01103851 0.021884057 0.02471648 -330.47962 0 1616500 -330.47962 -330.47962 -0.00044029499 0.00038620722 0.001400894 -0.0031079862 -330.47962 0 1616560 -330.47962 -330.47962 -0.00061134021 0.0019238691 -0.0027634275 -0.00099446227 -330.47962 0 Loop time of 0.462937 on 1 procs for 427 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478197084 -330.47962134 -330.47962134 Force two-norm initial, final = 0.641787 4.85721e-06 Force max component initial, final = 0.474147 3.42159e-06 Final line search alpha, max atom move = 1 3.42159e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39349 | 0.39349 | 0.39349 | 0.0 | 85.00 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 5.69 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.09 Other | | 0.03178 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1616560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616560 -330.4388 -330.4388 154.00295 -200.40047 232.21424 430.19509 -330.4388 0 1616600 -330.44044 -330.44044 18.608869 21.650344 7.6384975 26.537766 -330.44044 0 1616700 -330.44048 -330.44048 0.58442675 0.65540237 2.1135635 -1.0156856 -330.44048 0 1616800 -330.44048 -330.44048 -0.26438873 0.27649762 -0.77083307 -0.29883074 -330.44048 0 1616900 -330.44048 -330.44048 -0.4618184 -0.35474648 -0.15397672 -0.876732 -330.44048 0 1617000 -330.44048 -330.44048 0.0089045576 -0.063124333 0.086058859 0.0037791466 -330.44048 0 1617020 -330.44048 -330.44048 0.018846604 0.039967548 -0.033047627 0.04961989 -330.44048 0 Loop time of 0.39095 on 1 procs for 460 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 = -330.43879995 -330.440482453 -330.440482453 Force two-norm initial, final = 0.674628 8.96007e-05 Force max component initial, final = 0.532768 6.14425e-05 Final line search alpha, max atom move = 1 6.14425e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32448 | 0.32448 | 0.32448 | 0.0 | 83.00 Neigh | 0.01765 | 0.01765 | 0.01765 | 0.0 | 4.51 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 3.06 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.12 Other | | 0.03626 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1617020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617020 -330.39838 -330.39838 148.92006 -167.03788 199.31752 414.48053 -330.39838 0 1617100 -330.39989 -330.39989 10.450646 31.988149 -1.3398946 0.70368398 -330.39989 0 1617200 -330.3999 -330.3999 -0.37392093 -0.16215256 1.5917628 -2.551373 -330.3999 0 1617300 -330.3999 -330.3999 0.024403686 -0.15762955 0.30812332 -0.077282712 -330.3999 0 1617400 -330.3999 -330.3999 -0.02216446 0.039667435 -0.1018073 -0.004353512 -330.3999 0 1617500 -330.3999 -330.3999 -2.7401067e-05 3.8346738e-05 -5.1366182e-05 -6.9183758e-05 -330.3999 0 1617600 -330.3999 -330.3999 1.935649e-08 1.2523972e-07 7.4515981e-07 -8.1233006e-07 -330.3999 0 1617683 -330.3999 -330.3999 3.3746581e-08 3.8894482e-08 4.1420315e-08 2.0924945e-08 -330.3999 0 Loop time of 0.997798 on 1 procs for 663 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.398383564 -330.399896128 -330.399896128 Force two-norm initial, final = 0.62631 8.2124e-11 Force max component initial, final = 0.513359 5.13007e-11 Final line search alpha, max atom move = 1 5.13007e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83266 | 0.83266 | 0.83266 | 0.0 | 83.45 Neigh | 0.021492 | 0.021492 | 0.021492 | 0.0 | 2.15 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 2.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.1137 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1617683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617683 -330.36143 -330.36143 136.73338 -107.36572 159.60385 357.96201 -330.36143 0 1617700 -330.36246 -330.36246 24.34623 7.9924194 100.05236 -35.006092 -330.36246 0 1617800 -330.36255 -330.36255 -1.4105065 -4.2535023 3.3795996 -3.3576166 -330.36255 0 1617900 -330.36255 -330.36255 0.40370901 1.151993 0.10194861 -0.042814549 -330.36255 0 1618000 -330.36255 -330.36255 0.12950496 0.43233958 -0.0051451479 -0.038679549 -330.36255 0 1618100 -330.36255 -330.36255 0.022188869 -0.011110543 0.0086943499 0.068982799 -330.36255 0 1618200 -330.36255 -330.36255 0.021286076 0.027922131 0.0071814253 0.028754673 -330.36255 0 1618300 -330.36255 -330.36255 0.014787248 0.013037663 0.01495947 0.016364612 -330.36255 0 1618372 -330.36255 -330.36255 0.032915427 0.031554248 0.029595241 0.037596793 -330.36255 0 Loop time of 0.540876 on 1 procs for 689 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361433875 -330.362553525 -330.362553525 Force two-norm initial, final = 0.521751 7.15881e-05 Force max component initial, final = 0.443403 4.65667e-05 Final line search alpha, max atom move = 1 4.65667e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45324 | 0.45324 | 0.45324 | 0.0 | 83.80 Neigh | 0.023998 | 0.023998 | 0.023998 | 0.0 | 4.44 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 2.94 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.04705 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1618372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618372 -330.33165 -330.33165 119.07184 -32.951498 116.15566 274.01136 -330.33165 0 1618400 -330.33229 -330.33229 -17.593526 22.088027 -34.978427 -39.890177 -330.33229 0 1618500 -330.33232 -330.33232 -1.2588217 -2.198976 0.40742086 -1.9849101 -330.33232 0 1618600 -330.33232 -330.33232 -0.26193231 -0.51374688 -0.32018175 0.048131688 -330.33232 0 1618700 -330.33232 -330.33232 -0.2241663 0.054039114 -0.47365643 -0.25288158 -330.33232 0 1618800 -330.33232 -330.33232 0.0010060365 0.00057617965 0.0013579847 0.0010839452 -330.33232 0 1618856 -330.33232 -330.33232 -0.002334143 -0.00091138314 -0.004216374 -0.0018746717 -330.33232 0 Loop time of 0.444783 on 1 procs for 484 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.331645931 -330.332316453 -330.332316453 Force two-norm initial, final = 0.386066 5.85889e-06 Force max component initial, final = 0.339447 5.22362e-06 Final line search alpha, max atom move = 1 5.22362e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37507 | 0.37507 | 0.37507 | 0.0 | 84.33 Neigh | 0.011235 | 0.011235 | 0.011235 | 0.0 | 2.53 Comm | 0.024686 | 0.024686 | 0.024686 | 0.0 | 5.55 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.09 Other | | 0.0333 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1618856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618856 -330.31167 -330.31167 83.121956 15.6123 68.127983 165.62559 -330.31167 0 1618900 -330.31194 -330.31194 2.7352425 10.393279 -3.2411867 1.0536353 -330.31194 0 1619000 -330.31194 -330.31194 0.044017332 0.13413226 -0.097377521 0.095297258 -330.31194 0 1619100 -330.31194 -330.31194 0.017920015 0.091699576 -0.013281626 -0.024657904 -330.31194 0 1619200 -330.31194 -330.31194 0.015963423 -0.053313012 0.088135805 0.013067477 -330.31194 0 1619300 -330.31194 -330.31194 0.001210448 -0.00077103757 -0.0013573257 0.0057597074 -330.31194 0 1619400 -330.31194 -330.31194 2.1645414e-05 5.9716422e-05 -2.3834094e-05 2.9053913e-05 -330.31194 0 1619500 -330.31194 -330.31194 6.3927168e-06 3.1272594e-06 8.8727485e-06 7.1781424e-06 -330.31194 0 1619600 -330.31194 -330.31194 1.948628e-07 -3.9033508e-08 1.2840161e-07 4.9522031e-07 -330.31194 0 1619631 -330.31194 -330.31194 2.3794964e-09 -3.1873262e-08 2.7212999e-08 1.1798752e-08 -330.31194 0 Loop time of 0.572042 on 1 procs for 775 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311671368 -330.311942371 -330.311942371 Force two-norm initial, final = 0.233031 5.78394e-11 Force max component initial, final = 0.205197 3.94908e-11 Final line search alpha, max atom move = 1 3.94908e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49021 | 0.49021 | 0.49021 | 0.0 | 85.70 Neigh | 0.0087435 | 0.0087435 | 0.0087435 | 0.0 | 1.53 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 3.00 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.13 Other | | 0.05506 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 26 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 : 1619631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619631 -330.30275 -330.30275 20.556371 9.3179934 15.492649 36.85847 -330.30275 0 1619700 -330.30279 -330.30279 0.28163126 -0.03841478 0.52231799 0.36099058 -330.30279 0 1619800 -330.30279 -330.30279 0.64131027 -0.17329501 0.59416758 1.5030582 -330.30279 0 1619900 -330.30279 -330.30279 0.58118028 1.3646066 -0.17586587 0.55480007 -330.30279 0 1620000 -330.30279 -330.30279 0.084052001 0.086516394 0.0758104 0.089829209 -330.30279 0 1620100 -330.30279 -330.30279 -0.0011136732 -0.0093699553 -0.0019352808 0.0079642166 -330.30279 0 1620200 -330.30279 -330.30279 -0.021008158 -0.024729434 -0.050130414 0.011835373 -330.30279 0 1620300 -330.30279 -330.30279 -0.0010166072 -0.0014470021 -0.001330446 -0.00027237351 -330.30279 0 1620400 -330.30279 -330.30279 -0.00038318551 0.00013190815 -0.00027248157 -0.0010089831 -330.30279 0 1620466 -330.30279 -330.30279 4.1574805e-08 1.5471162e-08 2.9440455e-08 7.9812799e-08 -330.30279 0 Loop time of 0.635168 on 1 procs for 835 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 = -330.302752562 -330.302786939 -330.302786939 Force two-norm initial, final = 0.0567545 1.6888e-10 Force max component initial, final = 0.0456677 9.88888e-11 Final line search alpha, max atom move = 1 9.88888e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54666 | 0.54666 | 0.54666 | 0.0 | 86.07 Neigh | 0.0074236 | 0.0074236 | 0.0074236 | 0.0 | 1.17 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.94 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.12 Other | | 0.06155 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 20 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 : 1620466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620466 -330.30513 -330.30513 -53.925837 -25.322844 -38.326435 -98.128233 -330.30513 0 1620500 -330.3052 -330.3052 -7.4131143 3.6420201 -8.8546337 -17.026729 -330.3052 0 1620600 -330.3052 -330.3052 -2.059857 -1.014544 -4.2683448 -0.89668236 -330.3052 0 1620700 -330.3052 -330.3052 -0.82446791 0.16414433 -0.96308989 -1.6744582 -330.3052 0 1620800 -330.3052 -330.3052 -0.40057224 -0.80498434 0.29108936 -0.68782173 -330.3052 0 1620900 -330.3052 -330.3052 -0.012534261 -0.17385557 -0.04008677 0.17633955 -330.3052 0 1620930 -330.3052 -330.3052 -0.008033155 -0.014601459 -0.0032375921 -0.0062604141 -330.3052 0 Loop time of 0.369214 on 1 procs for 464 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 = -330.30513374 -330.305203273 -330.305203273 Force two-norm initial, final = 0.137718 2.27353e-05 Force max component initial, final = 0.121583 1.80909e-05 Final line search alpha, max atom move = 1 1.80909e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30679 | 0.30679 | 0.30679 | 0.0 | 83.09 Neigh | 0.0058279 | 0.0058279 | 0.0058279 | 0.0 | 1.58 Comm | 0.010007 | 0.010007 | 0.010007 | 0.0 | 2.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.11 Other | | 0.04612 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1620930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620930 -330.3186 -330.3186 -114.18473 -32.353605 -88.653443 -221.54715 -330.3186 0 1621000 -330.31896 -330.31896 4.9469757 -11.742501 26.477122 0.10630615 -330.31896 0 1621100 -330.31897 -330.31897 -0.24541246 -0.39373328 -0.98535742 0.64285333 -330.31897 0 1621200 -330.31897 -330.31897 -0.045972067 -0.23388548 0.40517221 -0.30920294 -330.31897 0 1621300 -330.31897 -330.31897 -0.05875928 -0.041100986 0.017002175 -0.15217903 -330.31897 0 1621400 -330.31897 -330.31897 -0.003748144 -0.019705337 -0.014243767 0.022704672 -330.31897 0 1621500 -330.31897 -330.31897 9.9565196e-05 0.00012333301 0.00013889313 3.6469456e-05 -330.31897 0 1621600 -330.31897 -330.31897 3.0814778e-06 -5.5367767e-06 -1.0622567e-05 2.5403777e-05 -330.31897 0 1621603 -330.31897 -330.31897 9.1533578e-07 7.1499263e-06 -4.9999707e-06 5.9605175e-07 -330.31897 0 Loop time of 0.492042 on 1 procs for 673 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 = -330.318599145 -330.318966726 -330.318966726 Force two-norm initial, final = 0.307121 1.18593e-08 Force max component initial, final = 0.274489 8.85767e-09 Final line search alpha, max atom move = 1 8.85767e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41537 | 0.41537 | 0.41537 | 0.0 | 84.42 Neigh | 0.015726 | 0.015726 | 0.015726 | 0.0 | 3.20 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 3.03 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.12 Other | | 0.04531 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1621603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621603 -330.34209 -330.34209 -148.24963 12.349298 -132.99059 -324.10758 -330.34209 0 1621700 -330.3429 -330.3429 -2.251951 -14.429239 8.0441714 -0.37078557 -330.3429 0 1621800 -330.34291 -330.34291 0.14273427 0.23363222 0.40119247 -0.20662189 -330.34291 0 1621900 -330.34291 -330.34291 0.71647695 -0.091504818 0.58234651 1.6585892 -330.34291 0 1622000 -330.34291 -330.34291 0.016067795 -0.09647426 0.082024178 0.062653468 -330.34291 0 1622100 -330.34291 -330.34291 -0.0020816067 0.0022239442 -0.007345373 -0.0011233912 -330.34291 0 1622200 -330.34291 -330.34291 -0.00076915027 -0.00088504075 -0.0008426153 -0.00057979475 -330.34291 0 1622300 -330.34291 -330.34291 -4.8008034e-06 -5.8107947e-06 -6.5822043e-06 -2.0094111e-06 -330.34291 0 1622358 -330.34291 -330.34291 4.9063519e-08 4.0441923e-08 7.1173071e-08 3.5575563e-08 -330.34291 0 Loop time of 0.751236 on 1 procs for 755 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342085626 -330.342905313 -330.342905313 Force two-norm initial, final = 0.447589 2.02201e-10 Force max component initial, final = 0.401519 8.81631e-11 Final line search alpha, max atom move = 1 8.81631e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61887 | 0.61887 | 0.61887 | 0.0 | 82.38 Neigh | 0.047061 | 0.047061 | 0.047061 | 0.0 | 6.26 Comm | 0.030552 | 0.030552 | 0.030552 | 0.0 | 4.07 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.09 Other | | 0.05397 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1622358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622358 -330.37329 -330.37329 -166.69331 79.507709 -172.52334 -407.0643 -330.37329 0 1622400 -330.37454 -330.37454 1.6048659 28.211547 -32.984004 9.5870549 -330.37454 0 1622500 -330.37462 -330.37462 3.6086841 0.17339846 11.182967 -0.53031299 -330.37462 0 1622600 -330.37462 -330.37462 -0.074641033 -0.18614538 -0.29225141 0.25447369 -330.37462 0 1622700 -330.37462 -330.37462 0.078908003 0.10878846 0.064695054 0.063240499 -330.37462 0 1622800 -330.37462 -330.37462 -0.0069099681 -0.0031943372 -0.0026754906 -0.014860077 -330.37462 0 1622900 -330.37462 -330.37462 0.00034280305 0.00044248822 0.0002097171 0.00037620382 -330.37462 0 1623000 -330.37462 -330.37462 -2.9671364e-06 -5.2274121e-06 -3.2883951e-06 -3.8560195e-07 -330.37462 0 1623100 -330.37462 -330.37462 2.4242103e-07 2.9237749e-07 3.4240852e-07 9.247708e-08 -330.37462 0 1623171 -330.37462 -330.37462 4.5334966e-08 5.8315343e-08 4.0883682e-08 3.6805874e-08 -330.37462 0 Loop time of 0.819655 on 1 procs for 813 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373288048 -330.374623707 -330.374623707 Force two-norm initial, final = 0.572745 9.96414e-11 Force max component initial, final = 0.504227 7.22136e-11 Final line search alpha, max atom move = 1 7.22136e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62764 | 0.62764 | 0.62764 | 0.0 | 76.57 Neigh | 0.079229 | 0.079229 | 0.079229 | 0.0 | 9.67 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 2.44 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.10 Other | | 0.09181 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1623171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623171 -330.40902 -330.40902 -181.72893 131.94965 -208.83967 -468.29677 -330.40902 0 1623200 -330.41069 -330.41069 20.63592 15.244968 55.38498 -8.7221867 -330.41069 0 1623300 -330.41084 -330.41084 0.44379226 -3.4825534 0.3781502 4.4357799 -330.41084 0 1623400 -330.41084 -330.41084 2.7114368 4.9712614 1.7263269 1.4367222 -330.41084 0 1623500 -330.41084 -330.41084 0.082764955 0.030025504 0.11069544 0.10757392 -330.41084 0 1623600 -330.41084 -330.41084 0.010735845 0.040022438 -0.065597347 0.057782444 -330.41084 0 1623700 -330.41084 -330.41084 0.005166418 0.0056392592 -0.015041197 0.024901192 -330.41084 0 1623705 -330.41084 -330.41084 -0.0026964028 -0.010329449 0.0045754566 -0.0023352161 -330.41084 0 Loop time of 0.709404 on 1 procs for 534 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409017569 -330.410842014 -330.410842014 Force two-norm initial, final = 0.673703 1.48055e-05 Force max component initial, final = 0.579995 1.27882e-05 Final line search alpha, max atom move = 1 1.27882e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5981 | 0.5981 | 0.5981 | 0.0 | 84.31 Neigh | 0.054192 | 0.054192 | 0.054192 | 0.0 | 7.64 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 2.01 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.07 Other | | 0.0422 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1623705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623705 -330.44536 -330.44536 -188.56412 163.53755 -239.80305 -489.42685 -330.44536 0 1623800 -330.44741 -330.44741 -22.49517 8.4889026 -22.794809 -53.179602 -330.44741 0 1623900 -330.44744 -330.44744 0.38275802 0.99913084 -0.19366422 0.34280745 -330.44744 0 1624000 -330.44744 -330.44744 0.035000579 0.2478917 -0.079108502 -0.063781466 -330.44744 0 1624100 -330.44744 -330.44744 0.012011445 -0.050318801 0.053667655 0.032685481 -330.44744 0 1624199 -330.44744 -330.44744 0.005220247 0.0063781894 0.0047744797 0.0045080719 -330.44744 0 Loop time of 0.510781 on 1 procs for 494 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445362302 -330.447443163 -330.447443163 Force two-norm initial, final = 0.722636 1.14227e-05 Force max component initial, final = 0.606073 7.89459e-06 Final line search alpha, max atom move = 1 7.89459e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40512 | 0.40512 | 0.40512 | 0.0 | 79.31 Neigh | 0.033423 | 0.033423 | 0.033423 | 0.0 | 6.54 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 2.68 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.10 Other | | 0.05799 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 85 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 : 1624199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624199 -330.47707 -330.47707 -170.71213 185.55956 -259.21059 -438.48536 -330.47707 0 1624200 -330.4772 -330.4772 183.73328 350.22074 119.80879 81.170312 -330.4772 0 1624300 -330.47885 -330.47885 -22.03225 -30.102728 -16.635567 -19.358455 -330.47885 0 1624400 -330.47888 -330.47888 -0.2661876 1.548242 -2.0573546 -0.28945019 -330.47888 0 1624500 -330.47888 -330.47888 -0.57005157 0.3006185 -0.61011608 -1.4006571 -330.47888 0 1624600 -330.47888 -330.47888 0.045617096 -0.084952981 0.10728359 0.11452068 -330.47888 0 1624700 -330.47888 -330.47888 -0.0014716413 0.0026154947 -0.007838282 0.00080786345 -330.47888 0 1624716 -330.47888 -330.47888 -9.8787805e-05 -0.00036985474 0.00027054145 -0.00019705013 -330.47888 0 Loop time of 0.471576 on 1 procs for 517 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 = -330.477068657 -330.478882952 -330.478882952 Force two-norm initial, final = 0.686633 1.39111e-06 Force max component initial, final = 0.542902 4.57694e-07 Final line search alpha, max atom move = 1 4.57694e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3575 | 0.3575 | 0.3575 | 0.0 | 75.81 Neigh | 0.055783 | 0.055783 | 0.055783 | 0.0 | 11.83 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 3.37 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04173 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1624716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624716 -330.49705 -330.49705 -112.00139 205.60826 -258.14378 -283.46865 -330.49705 0 1624800 -330.49798 -330.49798 1.3705886 2.6890875 -1.6081844 3.0308626 -330.49798 0 1624900 -330.49799 -330.49799 0.038099434 0.14852888 -0.58548696 0.55125639 -330.49799 0 1625000 -330.49799 -330.49799 -0.19695891 0.30269563 -0.28212651 -0.61144584 -330.49799 0 1625100 -330.49799 -330.49799 0.18699531 0.69428879 -0.39716473 0.26386186 -330.49799 0 1625200 -330.49799 -330.49799 0.19479916 0.30466359 0.1066341 0.17309979 -330.49799 0 1625300 -330.49799 -330.49799 0.00083335287 0.0010868144 0.0019112736 -0.00049802935 -330.49799 0 1625322 -330.49799 -330.49799 0.0029620646 0.0031878579 0.014662466 -0.0089641297 -330.49799 0 Loop time of 0.509166 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 = -330.497052599 -330.497991872 -330.497991872 Force two-norm initial, final = 0.547477 2.17761e-05 Force max component initial, final = 0.350917 1.81541e-05 Final line search alpha, max atom move = 1 1.81541e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42203 | 0.42203 | 0.42203 | 0.0 | 82.89 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 4.21 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 3.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04902 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1625322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625322 -330.49757 -330.49757 -11.495865 222.25584 -232.09584 -24.647596 -330.49757 0 1625400 -330.49775 -330.49775 1.7578208 -2.436189 2.8006995 4.908952 -330.49775 0 1625500 -330.49776 -330.49776 -0.12321845 -0.033030566 -0.36622981 0.029605029 -330.49776 0 1625600 -330.49776 -330.49776 -0.0485415 0.065098215 -0.052564332 -0.15815838 -330.49776 0 1625700 -330.49776 -330.49776 0.023682736 0.043932854 0.010003995 0.017111358 -330.49776 0 1625739 -330.49776 -330.49776 0.021194657 -0.0058664935 0.040798871 0.028651595 -330.49776 0 Loop time of 0.375222 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497572029 -330.497755922 -330.497755922 Force two-norm initial, final = 0.400188 6.27825e-05 Force max component initial, final = 0.28729 5.05163e-05 Final line search alpha, max atom move = 1 5.05163e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3142 | 0.3142 | 0.3142 | 0.0 | 83.74 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 3.07 Comm | 0.011568 | 0.011568 | 0.011568 | 0.0 | 3.08 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.12 Other | | 0.03738 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1625739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625739 -330.47232 -330.47232 145.37618 266.15526 -197.939 367.91228 -330.47232 0 1625800 -330.47363 -330.47363 -7.6235104 37.704069 -26.048072 -34.526529 -330.47363 0 1625900 -330.47366 -330.47366 -2.6805869 -3.1383848 -0.88217154 -4.0212043 -330.47366 0 1626000 -330.47366 -330.47366 1.1489196 1.0738134 1.3373682 1.0355773 -330.47366 0 1626100 -330.47366 -330.47366 -0.082803917 -0.11020624 -0.12678341 -0.011422103 -330.47366 0 1626200 -330.47366 -330.47366 -0.00055548513 -0.00089887297 -0.00031849074 -0.00044909167 -330.47366 0 1626300 -330.47366 -330.47366 -1.4271007e-06 -9.8391854e-07 -3.7981243e-06 5.007407e-07 -330.47366 0 1626400 -330.47366 -330.47366 -1.2326158e-05 -1.6911081e-05 -8.3545426e-06 -1.171285e-05 -330.47366 0 1626500 -330.47366 -330.47366 -3.1403158e-08 -4.0049721e-08 -7.637084e-09 -4.652267e-08 -330.47366 0 1626504 -330.47366 -330.47366 -1.1254123e-08 -4.7324279e-08 -2.5718462e-08 3.9280371e-08 -330.47366 0 Loop time of 0.710699 on 1 procs for 765 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 = -330.472316333 -330.473659837 -330.473659837 Force two-norm initial, final = 0.627034 9.28358e-11 Force max component initial, final = 0.455399 5.85722e-11 Final line search alpha, max atom move = 1 5.85722e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58081 | 0.58081 | 0.58081 | 0.0 | 81.72 Neigh | 0.028948 | 0.028948 | 0.028948 | 0.0 | 4.07 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.10 Other | | 0.08016 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 69 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 : 1626504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626504 -330.41683 -330.41683 360.08282 330.00347 -159.19212 909.43712 -330.41683 0 1626600 -330.42303 -330.42303 28.632267 24.383487 34.87756 26.635753 -330.42303 0 1626700 -330.42304 -330.42304 1.9993128 -1.6324844 1.9611225 5.6693001 -330.42304 0 1626800 -330.42304 -330.42304 1.0437299 1.5756673 -0.29418761 1.8497101 -330.42304 0 1626900 -330.42304 -330.42304 0.070085163 0.25572199 0.074763974 -0.12023048 -330.42304 0 1627000 -330.42304 -330.42304 0.014245373 0.053584521 -0.025402677 0.014554275 -330.42304 0 1627100 -330.42304 -330.42304 7.7531973e-05 0.00023706668 0.00010930311 -0.00011377387 -330.42304 0 1627200 -330.42304 -330.42304 4.0421739e-07 2.3258458e-07 1.4977835e-07 8.3028925e-07 -330.42304 0 1627243 -330.42304 -330.42304 1.2251097e-07 8.6495493e-08 2.0692352e-07 7.4113882e-08 -330.42304 0 Loop time of 0.898362 on 1 procs for 739 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416830897 -330.423037482 -330.423037482 Force two-norm initial, final = 1.25401 7.92751e-10 Force max component initial, final = 1.12583 2.56309e-10 Final line search alpha, max atom move = 1 2.56309e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74798 | 0.74798 | 0.74798 | 0.0 | 83.26 Neigh | 0.027324 | 0.027324 | 0.027324 | 0.0 | 3.04 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.08 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.08 Other | | 0.1035 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1627243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627243 -330.33847 -330.33847 475.97575 292.70379 -113.23148 1248.4549 -330.33847 0 1627300 -330.34909 -330.34909 -59.451175 -33.257283 -64.286738 -80.809504 -330.34909 0 1627400 -330.34924 -330.34924 -3.0539638 -6.2834595 0.77648811 -3.65492 -330.34924 0 1627500 -330.34924 -330.34924 -1.5015968 -0.75324181 -3.7801412 0.028592626 -330.34924 0 1627600 -330.34925 -330.34925 -0.22883331 3.2114176 -2.0932754 -1.8046421 -330.34925 0 1627700 -330.34925 -330.34925 -0.0083451834 0.055978576 -0.4564311 0.37541697 -330.34925 0 1627800 -330.34925 -330.34925 -0.016833024 -0.14438862 -0.047675113 0.14156466 -330.34925 0 1627900 -330.34925 -330.34925 0.067789772 0.090161634 0.060455838 0.052751843 -330.34925 0 1628000 -330.34925 -330.34925 -0.0035366676 -0.0060438825 -0.0050489848 0.00048286467 -330.34925 0 1628069 -330.34925 -330.34925 2.7044265e-05 9.6089688e-05 -2.4696126e-05 9.7392316e-06 -330.34925 0 Loop time of 0.654348 on 1 procs for 826 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 = -330.338471384 -330.349247313 -330.349247313 Force two-norm initial, final = 1.65201 1.2606e-07 Force max component initial, final = 1.54591 1.19033e-07 Final line search alpha, max atom move = 1 1.19033e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53861 | 0.53861 | 0.53861 | 0.0 | 82.31 Neigh | 0.033756 | 0.033756 | 0.033756 | 0.0 | 5.16 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 3.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.13 Other | | 0.06046 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1628069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628069 -330.24669 -330.24669 518.9586 213.49479 -67.408103 1410.7891 -330.24669 0 1628100 -330.2594 -330.2594 -74.815542 2.6348527 -150.41917 -76.66231 -330.2594 0 1628200 -330.25989 -330.25989 3.9203565 4.0624101 2.9611983 4.7374613 -330.25989 0 1628300 -330.2599 -330.2599 -0.13388701 -0.96150575 0.71756891 -0.15772418 -330.2599 0 1628400 -330.2599 -330.2599 -0.097604093 0.29313328 -0.53802054 -0.047925019 -330.2599 0 1628500 -330.2599 -330.2599 0.046803119 0.24464859 0.069986755 -0.17422599 -330.2599 0 1628600 -330.2599 -330.2599 0.1247094 0.19145664 0.1152561 0.067415456 -330.2599 0 1628658 -330.2599 -330.2599 0.061208865 0.085170421 0.085743733 0.01271244 -330.2599 0 Loop time of 0.482589 on 1 procs for 589 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 = -330.246687621 -330.259900392 -330.259900392 Force two-norm initial, final = 1.83638 0.000152522 Force max component initial, final = 1.7475 0.000106261 Final line search alpha, max atom move = 1 0.000106261 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39609 | 0.39609 | 0.39609 | 0.0 | 82.08 Neigh | 0.02815 | 0.02815 | 0.02815 | 0.0 | 5.83 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 3.06 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.11 Other | | 0.04294 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1628658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628658 -330.14907 -330.14907 530.83223 142.17119 -24.769949 1475.0955 -330.14907 0 1628700 -330.16269 -330.16269 -8.0946408 9.6414027 -16.506915 -17.41841 -330.16269 0 1628800 -330.16303 -330.16303 -3.4097404 -10.981854 4.4137059 -3.6610733 -330.16303 0 1628900 -330.16304 -330.16304 -0.38847283 -1.0372087 -4.078832 3.9506223 -330.16304 0 1629000 -330.16304 -330.16304 0.070903889 0.10511647 0.2165229 -0.1089277 -330.16304 0 1629100 -330.16304 -330.16304 0.015607422 0.017342538 0.013711293 0.015768436 -330.16304 0 1629200 -330.16304 -330.16304 0.00073035573 0.0036076194 -0.0016206525 0.00020410027 -330.16304 0 1629300 -330.16304 -330.16304 0.0049042879 0.0044238567 0.0052042041 0.005084803 -330.16304 0 1629400 -330.16304 -330.16304 5.2779879e-06 -8.024899e-05 9.2204682e-05 3.8782726e-06 -330.16304 0 1629490 -330.16304 -330.16304 -2.87829e-08 -8.6027552e-09 -3.3627193e-08 -4.411875e-08 -330.16304 0 Loop time of 0.727152 on 1 procs for 832 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 = -330.149069654 -330.163042557 -330.163042557 Force two-norm initial, final = 1.90638 9.99483e-10 Force max component initial, final = 1.82781 2.90132e-10 Final line search alpha, max atom move = 1 2.90132e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56905 | 0.56905 | 0.56905 | 0.0 | 78.26 Neigh | 0.065222 | 0.065222 | 0.065222 | 0.0 | 8.97 Comm | 0.021417 | 0.021417 | 0.021417 | 0.0 | 2.95 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.10 Other | | 0.07059 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629490 -330.0523 -330.0523 524.90615 90.614138 9.6963751 1474.4079 -330.0523 0 1629500 -330.0641 -330.0641 -81.366488 -87.890649 136.72798 -292.93679 -330.0641 0 1629600 -330.06577 -330.06577 5.8230857 0.68488725 16.280319 0.50405072 -330.06577 0 1629700 -330.06579 -330.06579 0.58867416 0.31601149 0.63972775 0.81028323 -330.06579 0 1629800 -330.06579 -330.06579 -0.01782338 0.02292965 -0.07225608 -0.0041437103 -330.06579 0 1629900 -330.06579 -330.06579 0.0012149173 0.0021884046 0.0049819899 -0.0035256428 -330.06579 0 1630000 -330.06579 -330.06579 -2.7381637e-06 -4.458447e-06 1.0298212e-05 -1.4054256e-05 -330.06579 0 1630100 -330.06579 -330.06579 4.5825388e-09 1.5956029e-08 -1.9605255e-08 1.7396842e-08 -330.06579 0 1630176 -330.06579 -330.06579 2.9076532e-09 3.6189604e-09 3.2354975e-10 4.7804494e-09 -330.06579 0 Loop time of 0.636159 on 1 procs for 686 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 = -330.052300481 -330.065792482 -330.065792482 Force two-norm initial, final = 1.89942 8.63662e-12 Force max component initial, final = 1.82765 5.92434e-12 Final line search alpha, max atom move = 1 5.92434e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52281 | 0.52281 | 0.52281 | 0.0 | 82.18 Neigh | 0.031626 | 0.031626 | 0.031626 | 0.0 | 4.97 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 2.65 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.06411 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1630176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630176 -329.9614 -329.9614 500.63127 52.030673 31.741303 1418.1218 -329.9614 0 1630200 -329.97274 -329.97274 4.0984239 -32.800296 36.02834 9.0672279 -329.97274 0 1630300 -329.97346 -329.97346 1.6300184 1.6479575 3.9623738 -0.72027598 -329.97346 0 1630400 -329.97349 -329.97349 -0.37783099 -0.92142448 0.11298806 -0.32505656 -329.97349 0 1630500 -329.97349 -329.97349 -0.25394775 0.091783619 -0.5128525 -0.34077438 -329.97349 0 1630600 -329.97349 -329.97349 0.064155879 0.21717115 -0.043125082 0.018421568 -329.97349 0 1630700 -329.97349 -329.97349 0.063452245 0.012395567 0.068765776 0.10919539 -329.97349 0 1630800 -329.97349 -329.97349 0.041394499 0.033605467 0.02818342 0.06239461 -329.97349 0 1630900 -329.97349 -329.97349 0.079816235 0.073726135 0.080555216 0.085167354 -329.97349 0 1631000 -329.97349 -329.97349 7.3166146e-05 7.3978609e-05 0.00011450399 3.1015834e-05 -329.97349 0 1631100 -329.97349 -329.97349 5.1035257e-06 -4.0266793e-05 1.3102979e-05 4.2474391e-05 -329.97349 0 1631126 -329.97349 -329.97349 1.2725133e-06 -1.7320908e-06 4.9115185e-06 6.381121e-07 -329.97349 0 Loop time of 1.20529 on 1 procs for 950 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.961404982 -329.9734866 -329.9734866 Force two-norm initial, final = 1.82397 8.94815e-09 Force max component initial, final = 1.75857 6.09289e-09 Final line search alpha, max atom move = 1 6.09289e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 87.70 Neigh | 0.037978 | 0.037978 | 0.037978 | 0.0 | 3.15 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 2.30 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.08144 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1631126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631126 -329.87924 -329.87924 456.97593 16.510049 41.057705 1313.36 -329.87924 0 1631200 -329.88916 -329.88916 -9.7219203 -14.924941 50.163464 -64.404284 -329.88916 0 1631300 -329.88932 -329.88932 1.2940862 2.5239721 0.41261075 0.94567589 -329.88932 0 1631400 -329.88933 -329.88933 0.6228435 1.3554011 0.36642681 0.1467026 -329.88933 0 1631500 -329.88933 -329.88933 1.0781213 1.03539 0.91775622 1.2812176 -329.88933 0 1631600 -329.88933 -329.88933 -0.020418249 -0.19902282 0.0394054 0.098362669 -329.88933 0 1631700 -329.88933 -329.88933 -0.0049578453 -0.0060684629 0.0059261563 -0.014731229 -329.88933 0 1631702 -329.88933 -329.88933 -0.0066627995 0.0016899184 -0.030028227 0.0083499102 -329.88933 0 Loop time of 0.627852 on 1 procs for 576 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879241539 -329.889327359 -329.889327359 Force two-norm initial, final = 1.68767 4.4015e-05 Force max component initial, final = 1.62929 3.72641e-05 Final line search alpha, max atom move = 1 3.72641e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47877 | 0.47877 | 0.47877 | 0.0 | 76.25 Neigh | 0.078492 | 0.078492 | 0.078492 | 0.0 | 12.50 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 2.33 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.0553 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1631702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631702 -329.80679 -329.80679 398.06983 -19.364725 40.770276 1172.8039 -329.80679 0 1631800 -329.81465 -329.81465 -6.8107801 -0.3906077 -8.7332267 -11.308506 -329.81465 0 1631900 -329.81467 -329.81467 0.25276081 0.5854482 0.73491003 -0.5620758 -329.81467 0 1632000 -329.81467 -329.81467 -0.14157083 -0.02834678 0.54844317 -0.9448089 -329.81467 0 1632100 -329.81467 -329.81467 0.51682199 0.42837265 0.42423799 0.69785533 -329.81467 0 1632181 -329.81467 -329.81467 -0.036285537 0.011582564 -0.061507229 -0.058931946 -329.81467 0 Loop time of 0.554647 on 1 procs for 479 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.806785735 -329.814670211 -329.814670211 Force two-norm initial, final = 1.50668 0.000107952 Force max component initial, final = 1.45546 7.63528e-05 Final line search alpha, max atom move = 1 7.63528e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4377 | 0.4377 | 0.4377 | 0.0 | 78.91 Neigh | 0.035471 | 0.035471 | 0.035471 | 0.0 | 6.40 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 2.32 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.08 Other | | 0.06807 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1632181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632181 -329.74401 -329.74401 333.66386 -47.527563 36.358698 1012.1604 -329.74401 0 1632200 -329.74939 -329.74939 30.472333 44.163941 30.397943 16.855115 -329.74939 0 1632300 -329.74981 -329.74981 1.8709257 -8.5219004 12.184653 1.9500245 -329.74981 0 1632400 -329.74981 -329.74981 1.3322181 1.3838002 3.0833116 -0.47045743 -329.74981 0 1632500 -329.74981 -329.74981 -0.45969588 -0.67292335 -0.13504963 -0.57111465 -329.74981 0 1632600 -329.74981 -329.74981 -0.20261566 -0.22535779 -0.13348682 -0.24900238 -329.74981 0 1632700 -329.74981 -329.74981 -0.00011164013 -0.0013218839 0.00020080746 0.00078615603 -329.74981 0 1632800 -329.74981 -329.74981 -0.0002250449 -0.00055542398 1.5754068e-05 -0.0001354648 -329.74981 0 1632900 -329.74981 -329.74981 -4.8335332e-08 -8.6352692e-07 -8.7035621e-07 1.5888771e-06 -329.74981 0 1632971 -329.74981 -329.74981 1.8379202e-09 1.0108521e-08 3.2987451e-08 -3.7582212e-08 -329.74981 0 Loop time of 0.69608 on 1 procs for 790 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744008541 -329.749811421 -329.749811421 Force two-norm initial, final = 1.30119 7.28864e-11 Force max component initial, final = 1.25651 4.665e-11 Final line search alpha, max atom move = 1 4.665e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57457 | 0.57457 | 0.57457 | 0.0 | 82.54 Neigh | 0.033334 | 0.033334 | 0.033334 | 0.0 | 4.79 Comm | 0.019898 | 0.019898 | 0.019898 | 0.0 | 2.86 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.06742 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632971 -329.69077 -329.69077 271.14951 -60.43315 30.849717 843.03196 -329.69077 0 1633000 -329.69457 -329.69457 22.266342 4.288513 38.056787 24.453727 -329.69457 0 1633100 -329.69477 -329.69477 -0.3652179 0.5735296 -0.39536607 -1.2738172 -329.69477 0 1633200 -329.69477 -329.69477 -0.0051252964 0.066049311 0.04997156 -0.13139676 -329.69477 0 1633300 -329.69477 -329.69477 0.016846926 -0.024895787 0.062868567 0.012567999 -329.69477 0 1633315 -329.69477 -329.69477 -0.0076416752 0.014872616 -0.001468063 -0.036329579 -329.69477 0 Loop time of 0.373642 on 1 procs for 344 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.690767745 -329.694773617 -329.694773617 Force two-norm initial, final = 1.08512 5.37044e-05 Force max component initial, final = 1.04684 4.51085e-05 Final line search alpha, max atom move = 1 4.51085e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27274 | 0.27274 | 0.27274 | 0.0 | 72.99 Neigh | 0.067423 | 0.067423 | 0.067423 | 0.0 | 18.04 Comm | 0.0091813 | 0.0091813 | 0.0091813 | 0.0 | 2.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.08 Other | | 0.02392 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1633315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633315 -329.64713 -329.64713 213.17854 -55.960228 23.973633 671.52223 -329.64713 0 1633400 -329.64966 -329.64966 -6.7275209 -6.7827512 -4.7077719 -8.6920396 -329.64966 0 1633500 -329.64967 -329.64967 -0.20225828 -0.33188829 -0.12363808 -0.15124848 -329.64967 0 1633600 -329.64967 -329.64967 -0.0079554511 0.0047682124 0.058267109 -0.086901674 -329.64967 0 1633700 -329.64967 -329.64967 0.0015169498 -0.1003541 0.041692648 0.063212304 -329.64967 0 1633800 -329.64967 -329.64967 -0.00018593996 -0.0029279133 -0.0011665136 0.0035366071 -329.64967 0 1633900 -329.64967 -329.64967 -3.0061247e-05 0.00020571334 -0.00069115558 0.0003952585 -329.64967 0 1634000 -329.64967 -329.64967 -2.8427016e-05 -4.7602768e-05 -8.5154534e-05 4.7476255e-05 -329.64967 0 1634009 -329.64967 -329.64967 -0.00021162303 -0.00014148574 -0.00043722449 -5.615887e-05 -329.64967 0 Loop time of 0.600923 on 1 procs for 694 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.647125006 -329.649673512 -329.649673512 Force two-norm initial, final = 0.865063 5.77013e-07 Force max component initial, final = 0.834059 5.43133e-07 Final line search alpha, max atom move = 1 5.43133e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49695 | 0.49695 | 0.49695 | 0.0 | 82.70 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 6.23 Comm | 0.017418 | 0.017418 | 0.017418 | 0.0 | 2.90 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.10 Other | | 0.04836 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1634009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634009 -329.61345 -329.61345 161.69065 -33.26583 16.076647 502.26114 -329.61345 0 1634100 -329.61488 -329.61488 1.3741252 -1.7237401 4.1307453 1.7153702 -329.61488 0 1634200 -329.61489 -329.61489 -0.80872658 -1.2752664 0.047070446 -1.1979838 -329.61489 0 1634300 -329.61489 -329.61489 0.18298198 0.14374326 0.32658606 0.07861663 -329.61489 0 1634400 -329.61489 -329.61489 -0.19897014 -0.21892685 -0.18387681 -0.19410676 -329.61489 0 1634500 -329.61489 -329.61489 0.0016523551 -0.023907196 0.039649659 -0.010785398 -329.61489 0 1634600 -329.61489 -329.61489 0.00056135139 0.0016589764 0.0066717075 -0.0066466297 -329.61489 0 1634700 -329.61489 -329.61489 0.00057221371 0.0054941593 0.003010605 -0.0067881232 -329.61489 0 1634800 -329.61489 -329.61489 3.9803014e-07 1.9439748e-07 8.1068706e-07 1.8900588e-07 -329.61489 0 1634811 -329.61489 -329.61489 1.0494277e-05 1.0454501e-05 1.2310121e-05 8.7182101e-06 -329.61489 0 Loop time of 1.14056 on 1 procs for 802 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.613445911 -329.61488689 -329.61488689 Force two-norm initial, final = 0.646274 2.28405e-08 Force max component initial, final = 0.623944 1.52944e-08 Final line search alpha, max atom move = 1 1.52944e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92686 | 0.92686 | 0.92686 | 0.0 | 81.26 Neigh | 0.027299 | 0.027299 | 0.027299 | 0.0 | 2.39 Comm | 0.067567 | 0.067567 | 0.067567 | 0.0 | 5.92 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1179 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 73 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 : 1634811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634811 -329.59046 -329.59046 114.06591 -1.8355817 8.5137587 335.51956 -329.59046 0 1634900 -329.59111 -329.59111 -0.91287907 -1.7823561 1.5234638 -2.4797449 -329.59111 0 1635000 -329.59112 -329.59112 1.2597589 2.1130018 1.6823412 -0.016066339 -329.59112 0 1635100 -329.59112 -329.59112 0.67462095 0.54559665 0.84210738 0.63615884 -329.59112 0 1635200 -329.59112 -329.59112 6.2656113 3.7476682 6.8377558 8.2114099 -329.59112 0 1635285 -329.59112 -329.59112 -0.025109384 -0.029274393 -0.057464375 0.011410614 -329.59112 0 Loop time of 0.715851 on 1 procs for 474 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.590462124 -329.591120763 -329.591120763 Force two-norm initial, final = 0.430977 0.000117054 Force max component initial, final = 0.416866 7.14041e-05 Final line search alpha, max atom move = 1 7.14041e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53204 | 0.53204 | 0.53204 | 0.0 | 74.32 Neigh | 0.047814 | 0.047814 | 0.047814 | 0.0 | 6.68 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.10 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.06 Other | | 0.1205 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1635285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635285 -329.57902 -329.57902 60.834216 13.409898 2.7609579 166.33179 -329.57902 0 1635300 -329.57918 -329.57918 -1.5374599 13.894647 -34.039785 15.532758 -329.57918 0 1635400 -329.5792 -329.5792 0.17879311 -0.12551819 0.30683529 0.35506223 -329.5792 0 1635500 -329.5792 -329.5792 0.023494221 0.046527029 0.026467401 -0.0025117651 -329.5792 0 1635600 -329.5792 -329.5792 0.032768706 -0.053752284 0.06552275 0.086535652 -329.5792 0 1635700 -329.5792 -329.5792 -0.0011972676 -0.0016873998 -0.00060886876 -0.0012955343 -329.5792 0 1635800 -329.5792 -329.5792 7.2712325e-07 -1.0642984e-06 -4.8792035e-07 3.7335885e-06 -329.5792 0 1635890 -329.5792 -329.5792 -1.510932e-08 -1.4405996e-08 -1.3070971e-08 -1.7850992e-08 -329.5792 0 Loop time of 0.733882 on 1 procs for 605 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.579024318 -329.579199613 -329.579199613 Force two-norm initial, final = 0.214741 4.08389e-11 Force max component initial, final = 0.206681 2.21813e-11 Final line search alpha, max atom move = 1 2.21813e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62674 | 0.62674 | 0.62674 | 0.0 | 85.40 Neigh | 0.036728 | 0.036728 | 0.036728 | 0.0 | 5.00 Comm | 0.014477 | 0.014477 | 0.014477 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.05522 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1635890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635890 -329.5796 -329.5796 -2.6770527 0.2116855 -1.3001021 -6.9427417 -329.5796 0 1635900 -329.57962 -329.57962 4.295766 20.208932 1.6389515 -8.9605851 -329.57962 0 1636000 -329.57962 -329.57962 -0.0030723421 -0.042809938 0.032546452 0.0010464594 -329.57962 0 1636100 -329.57962 -329.57962 -0.0016630293 -0.0056329905 -0.0033365335 0.0039804362 -329.57962 0 1636200 -329.57962 -329.57962 -2.4165483e-05 -2.1897708e-05 -2.9305307e-05 -2.1293434e-05 -329.57962 0 1636300 -329.57962 -329.57962 6.9973209e-08 -2.1558418e-07 3.7497548e-07 5.0528329e-08 -329.57962 0 1636321 -329.57962 -329.57962 2.7726236e-08 1.3523243e-08 4.1142443e-08 2.8513023e-08 -329.57962 0 Loop time of 0.513003 on 1 procs for 431 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.579603842 -329.579617775 -329.579617775 Force two-norm initial, final = 0.0179315 7.65366e-11 Force max component initial, final = 0.00862741 5.11256e-11 Final line search alpha, max atom move = 1 5.11256e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44139 | 0.44139 | 0.44139 | 0.0 | 86.04 Neigh | 0.0039177 | 0.0039177 | 0.0039177 | 0.0 | 0.76 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 2.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.09 Other | | 0.05564 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1636321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636321 -329.59217 -329.59217 -64.143364 -12.511058 -5.5080365 -174.411 -329.59217 0 1636400 -329.59237 -329.59237 -4.6122289 -0.98295545 -7.5920774 -5.2616538 -329.59237 0 1636500 -329.59237 -329.59237 -0.94397746 -1.2307091 -0.73293826 -0.86828499 -329.59237 0 1636600 -329.59237 -329.59237 0.22078886 -0.2853423 0.62448911 0.32321977 -329.59237 0 1636700 -329.59237 -329.59237 -0.39560439 -0.70956233 -0.87592832 0.39867747 -329.59237 0 1636800 -329.59237 -329.59237 -0.19595025 -0.11995808 -0.16740708 -0.30048558 -329.59237 0 1636900 -329.59237 -329.59237 0.015265262 0.047658001 0.012642772 -0.014504988 -329.59237 0 1636908 -329.59237 -329.59237 -0.013169951 -0.020794197 -0.035191395 0.016475738 -329.59237 0 Loop time of 0.596142 on 1 procs for 587 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592173697 -329.592369942 -329.592369942 Force two-norm initial, final = 0.224949 5.59015e-05 Force max component initial, final = 0.216731 4.37276e-05 Final line search alpha, max atom move = 1 4.37276e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49829 | 0.49829 | 0.49829 | 0.0 | 83.59 Neigh | 0.0099633 | 0.0099633 | 0.0099633 | 0.0 | 1.67 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 4.97 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.11 Other | | 0.05753 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1636908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636908 -329.61628 -329.61628 -112.25442 2.5966299 -11.333406 -328.02647 -329.61628 0 1637000 -329.61695 -329.61695 -1.4101799 0.53911134 -0.9736492 -3.7960019 -329.61695 0 1637100 -329.61696 -329.61696 0.0046099861 0.043251011 -0.0022299204 -0.027191132 -329.61696 0 1637200 -329.61696 -329.61696 -0.011818017 -0.021121186 -0.0080695112 -0.0062633539 -329.61696 0 1637300 -329.61696 -329.61696 -0.0017402426 -0.0029228455 -0.0020840574 -0.00021382486 -329.61696 0 1637329 -329.61696 -329.61696 5.815242e-06 -0.00013813203 -0.00019472387 0.00035030162 -329.61696 0 Loop time of 0.440102 on 1 procs for 421 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 = -329.616279146 -329.616955184 -329.616955184 Force two-norm initial, final = 0.421532 6.0161e-07 Force max component initial, final = 0.407596 4.35281e-07 Final line search alpha, max atom move = 1 4.35281e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35435 | 0.35435 | 0.35435 | 0.0 | 80.52 Neigh | 0.039483 | 0.039483 | 0.039483 | 0.0 | 8.97 Comm | 0.011695 | 0.011695 | 0.011695 | 0.0 | 2.66 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.03409 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1637329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637329 -329.65117 -329.65117 -153.23454 31.847639 -18.658816 -472.89245 -329.65117 0 1637400 -329.65258 -329.65258 5.5327485 9.0412373 -4.0150111 11.572019 -329.65258 0 1637500 -329.6526 -329.6526 -0.22149501 0.22615271 -0.8582335 -0.032404242 -329.6526 0 1637600 -329.6526 -329.6526 -0.0046304291 -0.21831349 0.13117306 0.073249148 -329.6526 0 1637620 -329.6526 -329.6526 -0.023372904 -0.021661019 0.0044644042 -0.052922096 -329.6526 0 Loop time of 0.246074 on 1 procs for 291 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 = -329.651173464 -329.652596542 -329.652596542 Force two-norm initial, final = 0.608856 8.54668e-05 Force max component initial, final = 0.58754 6.57552e-05 Final line search alpha, max atom move = 1 6.57552e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19376 | 0.19376 | 0.19376 | 0.0 | 78.74 Neigh | 0.02123 | 0.02123 | 0.02123 | 0.0 | 8.63 Comm | 0.0081825 | 0.0081825 | 0.0081825 | 0.0 | 3.33 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.14 Other | | 0.02249 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1637620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637620 -329.69628 -329.69628 -197.61352 50.480435 -25.940125 -617.38087 -329.69628 0 1637700 -329.69874 -329.69874 19.910142 20.383793 17.376078 21.970554 -329.69874 0 1637800 -329.69875 -329.69875 1.1284313 1.6180159 0.58181289 1.1854652 -329.69875 0 1637900 -329.69875 -329.69875 0.85622924 1.3836044 0.78457388 0.40050941 -329.69875 0 1638000 -329.69875 -329.69875 -0.26913507 -0.17656535 -0.28816528 -0.34267459 -329.69875 0 1638100 -329.69875 -329.69875 -0.05123848 -0.071563543 -0.050379233 -0.031772663 -329.69875 0 1638200 -329.69875 -329.69875 -0.0076194928 -0.013770193 0.0038950431 -0.012983328 -329.69875 0 1638300 -329.69875 -329.69875 -0.0032801526 0.0061152807 -0.015825803 -0.00012993574 -329.69875 0 1638400 -329.69875 -329.69875 2.039372e-05 2.4870393e-05 1.3096649e-05 2.3214118e-05 -329.69875 0 1638500 -329.69875 -329.69875 -2.7481682e-08 -3.3779523e-08 -2.1374156e-08 -2.7291368e-08 -329.69875 0 1638541 -329.69875 -329.69875 -1.4042079e-10 1.5150858e-09 1.2961736e-09 -3.2325218e-09 -329.69875 0 Loop time of 0.919042 on 1 procs for 921 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 = -329.69628366 -329.698752109 -329.698752109 Force two-norm initial, final = 0.795445 1.57758e-11 Force max component initial, final = 0.766946 4.47783e-12 Final line search alpha, max atom move = 1 4.47783e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7964 | 0.7964 | 0.7964 | 0.0 | 86.66 Neigh | 0.026939 | 0.026939 | 0.026939 | 0.0 | 2.93 Comm | 0.023034 | 0.023034 | 0.023034 | 0.0 | 2.51 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.07153 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1638541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638541 -329.75152 -329.75152 -248.40772 50.238678 -31.779039 -763.6828 -329.75152 0 1638600 -329.75527 -329.75527 -2.0710529 -8.7865021 6.6394293 -4.0660857 -329.75527 0 1638700 -329.75537 -329.75537 -0.064167671 -1.2624004 -0.28547523 1.3553726 -329.75537 0 1638800 -329.75537 -329.75537 0.29069594 0.19263373 0.19041897 0.48903512 -329.75537 0 1638900 -329.75537 -329.75537 0.014084173 -0.016103107 0.047867854 0.010487773 -329.75537 0 1639000 -329.75537 -329.75537 0.00069067377 -0.00047089057 0.00090246246 0.0016404494 -329.75537 0 1639100 -329.75537 -329.75537 8.0615836e-07 3.8181872e-06 -1.7268141e-05 1.5868429e-05 -329.75537 0 1639143 -329.75537 -329.75537 -3.8920419e-05 -8.8594521e-05 -2.7404124e-05 -7.6261287e-07 -329.75537 0 Loop time of 0.963746 on 1 procs for 602 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751523341 -329.755372548 -329.755372548 Force two-norm initial, final = 0.982379 1.15645e-07 Force max component initial, final = 0.94851 1.09996e-07 Final line search alpha, max atom move = 1 1.09996e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80818 | 0.80818 | 0.80818 | 0.0 | 83.86 Neigh | 0.071759 | 0.071759 | 0.071759 | 0.0 | 7.45 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 1.73 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.06642 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1639143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639143 -329.81727 -329.81727 -302.97173 34.092152 -35.738188 -907.26916 -329.81727 0 1639200 -329.82269 -329.82269 -11.178009 -7.628305 -16.903366 -9.0023577 -329.82269 0 1639300 -329.82282 -329.82282 1.480689 2.2951734 -0.32639535 2.4732888 -329.82282 0 1639400 -329.82282 -329.82282 -0.26686795 -1.0723914 1.6714172 -1.3996296 -329.82282 0 1639500 -329.82282 -329.82282 -0.1140202 -0.31160408 0.46931112 -0.49976765 -329.82282 0 1639600 -329.82282 -329.82282 0.029454757 0.042271001 -0.014334369 0.06042764 -329.82282 0 1639700 -329.82282 -329.82282 0.0010131867 0.0034232807 0.00047516776 -0.00085888837 -329.82282 0 1639800 -329.82282 -329.82282 -0.0034571563 -0.0028056449 -0.003970324 -0.0035954999 -329.82282 0 1639900 -329.82282 -329.82282 -0.00029087912 -0.0001659926 -0.00021913453 -0.00048751022 -329.82282 0 1640000 -329.82282 -329.82282 2.1570586e-08 1.0586751e-07 -1.5747834e-08 -2.5407921e-08 -329.82282 0 1640100 -329.82282 -329.82282 1.4631974e-08 1.4929844e-08 2.6990684e-08 1.9753934e-09 -329.82282 0 1640101 -329.82282 -329.82282 -3.0121087e-09 -6.2449234e-09 2.6059752e-09 -5.397378e-09 -329.82282 0 Loop time of 1.0453 on 1 procs for 958 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 = -329.817273858 -329.82282495 -329.82282495 Force two-norm initial, final = 1.16497 1.14281e-11 Force max component initial, final = 1.12658 7.75108e-12 Final line search alpha, max atom move = 1 7.75108e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85458 | 0.85458 | 0.85458 | 0.0 | 81.75 Neigh | 0.031534 | 0.031534 | 0.031534 | 0.0 | 3.02 Comm | 0.042507 | 0.042507 | 0.042507 | 0.0 | 4.07 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.10 Other | | 0.1154 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1640101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640101 -329.89408 -329.89408 -355.5999 7.0371583 -38.042263 -1035.7946 -329.89408 0 1640200 -329.90151 -329.90151 4.3163459 5.3564264 4.6235268 2.9690845 -329.90151 0 1640300 -329.90152 -329.90152 1.4035209 0.25823847 2.3183708 1.6339535 -329.90152 0 1640400 -329.90152 -329.90152 1.2985556 1.2517283 -0.038246531 2.682185 -329.90152 0 1640500 -329.90152 -329.90152 -0.92764829 -4.3848727 0.20819868 1.3937291 -329.90152 0 1640600 -329.90152 -329.90152 -0.035268263 -0.029410534 0.038096062 -0.11449032 -329.90152 0 1640700 -329.90152 -329.90152 -5.7900437e-05 0.00063476518 0.00041265297 -0.0012211195 -329.90152 0 1640800 -329.90152 -329.90152 -2.8471114e-07 -2.1317726e-07 2.588886e-07 -8.9984477e-07 -329.90152 0 1640870 -329.90152 -329.90152 -4.2527388e-08 4.7102575e-08 1.9823143e-07 -3.7291617e-07 -329.90152 0 Loop time of 0.696024 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.894077921 -329.90152256 -329.90152256 Force two-norm initial, final = 1.32919 5.86862e-10 Force max component initial, final = 1.28579 4.62987e-10 Final line search alpha, max atom move = 1 4.62987e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56634 | 0.56634 | 0.56634 | 0.0 | 81.37 Neigh | 0.036162 | 0.036162 | 0.036162 | 0.0 | 5.20 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 3.24 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.06995 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1640870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640870 -329.9819 -329.9819 -396.56948 -21.93101 -36.605704 -1131.1717 -329.9819 0 1640900 -329.99076 -329.99076 -9.4309071 83.077712 -74.578982 -36.791451 -329.99076 0 1641000 -329.99112 -329.99112 -2.9081413 -6.2659979 -1.5695022 -0.88892364 -329.99112 0 1641100 -329.99114 -329.99114 0.93408147 0.41960874 1.4266316 0.95600404 -329.99114 0 1641200 -329.99114 -329.99114 -0.46654296 -0.76827189 -0.98275768 0.35140069 -329.99114 0 1641300 -329.99114 -329.99114 0.23181766 0.40675352 -0.18602019 0.47471966 -329.99114 0 1641400 -329.99114 -329.99114 0.072095241 0.042567973 0.16081897 0.012898783 -329.99114 0 1641500 -329.99114 -329.99114 0.054148132 -0.015586575 0.077643215 0.10038776 -329.99114 0 1641600 -329.99114 -329.99114 0.0016685546 0.0052448747 0.0057368522 -0.005976063 -329.99114 0 1641700 -329.99114 -329.99114 0.00024441466 0.00037922132 0.00022070489 0.00013331777 -329.99114 0 1641800 -329.99114 -329.99114 -7.0530198e-07 9.6217273e-07 -5.624427e-07 -2.515636e-06 -329.99114 0 1641900 -329.99114 -329.99114 2.3866068e-07 3.4902029e-07 1.3644714e-07 2.3051461e-07 -329.99114 0 1641948 -329.99114 -329.99114 -2.701687e-09 -2.5423677e-08 1.0502396e-08 6.8162199e-09 -329.99114 0 Loop time of 1.16797 on 1 procs for 1078 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981896388 -329.9911363 -329.9911363 Force two-norm initial, final = 1.45288 3.70507e-11 Force max component initial, final = 1.40371 3.15319e-11 Final line search alpha, max atom move = 1 3.15319e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97198 | 0.97198 | 0.97198 | 0.0 | 83.22 Neigh | 0.04115 | 0.04115 | 0.04115 | 0.0 | 3.52 Comm | 0.027336 | 0.027336 | 0.027336 | 0.0 | 2.34 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.09 Other | | 0.1262 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1641948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641948 -330.07899 -330.07899 -417.801 -45.663936 -26.928345 -1180.8107 -330.07899 0 1642000 -330.08925 -330.08925 -3.2368511 -28.969537 -44.307774 63.566757 -330.08925 0 1642100 -330.0896 -330.0896 0.66288613 -5.6973737 3.7680657 3.9179664 -330.0896 0 1642200 -330.0896 -330.0896 -1.0814047 -0.33553593 -2.072159 -0.8365192 -330.0896 0 1642300 -330.0896 -330.0896 -0.23959994 2.7185594 -1.4777332 -1.959626 -330.0896 0 1642400 -330.08961 -330.08961 0.087525743 0.08571393 0.034014979 0.14284832 -330.08961 0 1642500 -330.08961 -330.08961 0.068358316 -0.090266728 0.12257332 0.17276836 -330.08961 0 1642600 -330.08961 -330.08961 0.008235321 -0.00045165835 0.015127558 0.010030064 -330.08961 0 1642700 -330.08961 -330.08961 -3.0551117e-05 0.0050729139 -0.0055166031 0.00035203581 -330.08961 0 1642800 -330.08961 -330.08961 -6.7991996e-06 -1.1741535e-05 -3.1419802e-06 -5.5140839e-06 -330.08961 0 1642885 -330.08961 -330.08961 -6.7748732e-08 -1.2419029e-07 -2.6157565e-08 -5.2898341e-08 -330.08961 0 Loop time of 0.840391 on 1 procs for 937 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 = -330.078994193 -330.089605754 -330.089605754 Force two-norm initial, final = 1.51936 1.70727e-10 Force max component initial, final = 1.46477 1.53967e-10 Final line search alpha, max atom move = 1 1.53967e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69152 | 0.69152 | 0.69152 | 0.0 | 82.29 Neigh | 0.043594 | 0.043594 | 0.043594 | 0.0 | 5.19 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 2.80 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.013609 | 0.013609 | 0.013609 | 0.0 | 1.62 Other | | 0.06799 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1642885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642885 -330.18137 -330.18137 -419.06011 -68.273704 -6.3712324 -1182.5354 -330.18137 0 1642900 -330.19152 -330.19152 7.7010885 0.17150437 47.312486 -24.380725 -330.19152 0 1643000 -330.19268 -330.19268 6.9393723 10.045564 10.317236 0.45531721 -330.19268 0 1643100 -330.1927 -330.1927 -1.2348449 1.2966294 -4.7037901 -0.29737412 -330.1927 0 1643200 -330.1927 -330.1927 -0.056773727 0.040183527 0.66208858 -0.87259329 -330.1927 0 1643300 -330.1927 -330.1927 -0.0012766127 -0.017305034 -0.00017088358 0.013646079 -330.1927 0 1643400 -330.1927 -330.1927 -1.5800436e-06 0.0012046682 -0.035338034 0.034128626 -330.1927 0 1643500 -330.1927 -330.1927 -0.005345115 -0.0052488908 -0.0081545911 -0.002631863 -330.1927 0 1643600 -330.1927 -330.1927 0.00038351354 0.00034823441 0.001220716 -0.00041840981 -330.1927 0 1643700 -330.1927 -330.1927 -1.2285619e-08 -6.5506808e-09 -1.1176142e-08 -1.9130036e-08 -330.1927 0 1643726 -330.1927 -330.1927 -2.5233323e-08 -2.3765454e-08 -2.3210043e-08 -2.8724473e-08 -330.1927 0 Loop time of 0.956387 on 1 procs for 841 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.181369959 -330.192701233 -330.192701233 Force two-norm initial, final = 1.52514 6.25512e-11 Force max component initial, final = 1.46636 3.56272e-11 Final line search alpha, max atom move = 1 3.56272e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 82.39 Neigh | 0.044019 | 0.044019 | 0.044019 | 0.0 | 4.60 Comm | 0.033892 | 0.033892 | 0.033892 | 0.0 | 3.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.08954 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643726 -330.28299 -330.28299 -400.75232 -96.368466 25.340216 -1131.2287 -330.28299 0 1643800 -330.29402 -330.29402 -32.797977 -9.3867067 -46.15617 -42.851056 -330.29402 0 1643900 -330.29414 -330.29414 0.41673779 1.3451139 0.95036055 -1.045261 -330.29414 0 1644000 -330.29414 -330.29414 0.10474568 -0.24580866 0.14324545 0.41680025 -330.29414 0 1644100 -330.29415 -330.29415 -0.00056546592 0.044364207 -0.013022884 -0.033037721 -330.29415 0 1644200 -330.29415 -330.29415 -0.00055958643 0.0039724156 -0.010873655 0.0052224803 -330.29415 0 1644300 -330.29415 -330.29415 -0.0010966545 -0.024399128 -0.0017131432 0.022822308 -330.29415 0 1644400 -330.29415 -330.29415 -4.3579233e-05 -7.8160694e-05 -0.00075967816 0.00070710115 -330.29415 0 1644500 -330.29415 -330.29415 9.6651444e-09 9.2007944e-08 1.2327531e-07 -1.8628782e-07 -330.29415 0 1644600 -330.29415 -330.29415 -1.8314568e-09 3.8651229e-09 1.7865619e-09 -1.1146055e-08 -330.29415 0 1644671 -330.29415 -330.29415 4.0166174e-09 1.7411835e-09 9.3575753e-09 9.5109336e-10 -330.29415 0 Loop time of 0.84448 on 1 procs for 945 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282993847 -330.294145091 -330.294145091 Force two-norm initial, final = 1.46426 1.51085e-11 Force max component initial, final = 1.40224 1.15947e-11 Final line search alpha, max atom move = 1 1.15947e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67917 | 0.67917 | 0.67917 | 0.0 | 80.43 Neigh | 0.034588 | 0.034588 | 0.034588 | 0.0 | 4.10 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 4.13 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.10 Other | | 0.09482 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644671 -330.37623 -330.37623 -359.93151 -132.51424 64.624185 -1011.9045 -330.37623 0 1644700 -330.38554 -330.38554 28.118271 52.578833 12.140684 19.635297 -330.38554 0 1644800 -330.386 -330.386 -0.6171749 -2.7619915 -1.1154397 2.0259064 -330.386 0 1644900 -330.386 -330.386 0.43554199 0.11938631 0.60119767 0.58604199 -330.386 0 1645000 -330.386 -330.386 0.46310302 0.68169375 0.68723995 0.020375373 -330.386 0 1645100 -330.386 -330.386 0.50466795 0.50836305 0.18491553 0.82072526 -330.386 0 1645200 -330.386 -330.386 0.11741058 0.0010757439 0.15068138 0.20047461 -330.386 0 1645300 -330.386 -330.386 0.065966195 -0.08837762 0.23481224 0.051463968 -330.386 0 1645400 -330.386 -330.386 -0.0083544075 -0.083525345 -0.035234642 0.093696764 -330.386 0 1645500 -330.386 -330.386 -0.00301775 -0.016049142 -0.010612088 0.01760798 -330.386 0 1645600 -330.386 -330.386 -0.00021362839 0.0022411809 -0.0028554813 -2.6584755e-05 -330.386 0 1645700 -330.386 -330.386 -0.0016445845 -0.00067605822 -0.002988496 -0.0012691993 -330.386 0 1645800 -330.386 -330.386 7.819451e-07 4.9459054e-07 1.2429027e-06 6.0834205e-07 -330.386 0 1645900 -330.386 -330.386 -8.7858558e-09 8.3183599e-10 2.3303809e-08 -5.0493212e-08 -330.386 0 1645943 -330.386 -330.386 1.8572466e-08 1.4201632e-08 2.3601203e-08 1.7914563e-08 -330.386 0 Loop time of 1.26693 on 1 procs for 1272 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 = -330.376232601 -330.386003483 -330.386003483 Force two-norm initial, final = 1.31981 4.51204e-11 Force max component initial, final = 1.25391 2.9233e-11 Final line search alpha, max atom move = 1 2.9233e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 85.26 Neigh | 0.03756 | 0.03756 | 0.03756 | 0.0 | 2.96 Comm | 0.0298 | 0.0298 | 0.0298 | 0.0 | 2.35 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.09 Other | | 0.118 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1645943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645943 -330.45272 -330.45272 -286.83414 -167.39376 106.31832 -799.42697 -330.45272 0 1646000 -330.45951 -330.45951 -3.8294046 -6.2183399 8.4292863 -13.69916 -330.45951 0 1646100 -330.45967 -330.45967 -0.26109187 -0.97450817 -2.778868 2.9701006 -330.45967 0 1646200 -330.45967 -330.45967 0.099110457 -0.004527596 0.22379883 0.078060138 -330.45967 0 1646300 -330.45967 -330.45967 0.16342632 0.20505125 0.32297137 -0.037743669 -330.45967 0 1646400 -330.45967 -330.45967 -0.0083780677 0.0023616806 -0.023051977 -0.0044439067 -330.45967 0 1646500 -330.45967 -330.45967 -0.00055162556 -0.00029803482 -0.00067891564 -0.00067792621 -330.45967 0 1646600 -330.45967 -330.45967 -7.3575514e-07 7.1124995e-06 -5.0732829e-06 -4.2464821e-06 -330.45967 0 1646700 -330.45967 -330.45967 -2.2025765e-08 -3.1263403e-07 2.0684813e-07 3.9708604e-08 -330.45967 0 1646746 -330.45967 -330.45967 2.3541609e-08 6.7952099e-09 2.9683371e-08 3.4146246e-08 -330.45967 0 Loop time of 0.715594 on 1 procs for 803 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 = -330.452719276 -330.459671726 -330.459671726 Force two-norm initial, final = 1.06317 5.88006e-11 Force max component initial, final = 0.990326 4.2312e-11 Final line search alpha, max atom move = 1 4.2312e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58706 | 0.58706 | 0.58706 | 0.0 | 82.04 Neigh | 0.051832 | 0.051832 | 0.051832 | 0.0 | 7.24 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 2.66 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.11 Other | | 0.05678 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1646746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646746 -330.50518 -330.50518 -169.25067 -176.64219 147.37516 -478.48497 -330.50518 0 1646800 -330.50812 -330.50812 -9.3367174 -12.080624 -20.02711 4.0975819 -330.50812 0 1646900 -330.50821 -330.50821 -7.092047 -12.201128 -1.1015086 -7.9735046 -330.50821 0 1647000 -330.50821 -330.50821 -0.29744401 -0.31663794 -0.93080315 0.35510906 -330.50821 0 1647100 -330.50821 -330.50821 -0.3093631 -0.30929329 -0.33038309 -0.28841292 -330.50821 0 1647200 -330.50821 -330.50821 -0.14569233 -0.15916549 -0.10558306 -0.17232843 -330.50821 0 1647300 -330.50821 -330.50821 0.00081127169 0.0014084793 -0.00089073059 0.0019160663 -330.50821 0 1647400 -330.50821 -330.50821 1.1064178e-05 0.00010242563 -8.7311008e-06 -6.0501993e-05 -330.50821 0 1647500 -330.50821 -330.50821 -3.0937467e-07 3.2738572e-06 4.8987514e-06 -9.1007326e-06 -330.50821 0 1647518 -330.50821 -330.50821 1.5142527e-08 2.9119773e-07 -2.2605274e-07 -1.9717414e-08 -330.50821 0 Loop time of 0.624053 on 1 procs for 772 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 = -330.505178774 -330.508211195 -330.508211195 Force two-norm initial, final = 0.683442 4.60564e-10 Force max component initial, final = 0.592598 3.60613e-10 Final line search alpha, max atom move = 1 3.60613e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48207 | 0.48207 | 0.48207 | 0.0 | 77.25 Neigh | 0.064455 | 0.064455 | 0.064455 | 0.0 | 10.33 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 2.90 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.10 Other | | 0.05867 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1647518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647518 -330.53016 -330.53016 -51.929923 -175.20928 182.90344 -163.48393 -330.53016 0 1647600 -330.53063 -330.53063 -8.6569156 -21.744779 3.499618 -7.7255855 -330.53063 0 1647700 -330.53063 -330.53063 1.2576 1.715078 0.80936279 1.2483592 -330.53063 0 1647800 -330.53063 -330.53063 0.033216151 0.0011419675 0.058503328 0.040003159 -330.53063 0 1647900 -330.53063 -330.53063 0.00015638958 -0.00071290343 -0.00063402217 0.0018160943 -330.53063 0 1648000 -330.53063 -330.53063 1.2704407e-05 1.3142173e-05 1.2411377e-05 1.2559672e-05 -330.53063 0 1648039 -330.53063 -330.53063 1.3083766e-08 -6.8955725e-09 -2.4138195e-08 7.0285065e-08 -330.53063 0 Loop time of 0.431597 on 1 procs for 521 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 = -330.530155482 -330.5306344 -330.5306344 Force two-norm initial, final = 0.37986 2.66422e-10 Force max component initial, final = 0.226486 8.70399e-11 Final line search alpha, max atom move = 1 8.70399e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36966 | 0.36966 | 0.36966 | 0.0 | 85.65 Neigh | 0.015128 | 0.015128 | 0.015128 | 0.0 | 3.51 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 2.90 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.10 Other | | 0.03377 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1648039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648039 -330.53012 -330.53012 16.602567 -197.79408 210.08858 37.513206 -330.53012 0 1648100 -330.53024 -330.53024 0.078181272 2.8620228 -2.1623139 -0.46516508 -330.53024 0 1648200 -330.53024 -330.53024 0.48604377 0.37589906 0.96115089 0.12108137 -330.53024 0 1648300 -330.53024 -330.53024 0.46453876 0.091337944 0.88723971 0.41503862 -330.53024 0 1648400 -330.53024 -330.53024 -0.60858218 -1.4196571 -0.73143886 0.3253494 -330.53024 0 1648500 -330.53024 -330.53024 -0.057468871 -0.020673396 0.0019595095 -0.15369273 -330.53024 0 1648600 -330.53024 -330.53024 -0.29503374 -0.30361972 -0.22293199 -0.35854951 -330.53024 0 1648700 -330.53024 -330.53024 -0.0094293291 -0.083555161 -0.0016195057 0.056886679 -330.53024 0 1648800 -330.53024 -330.53024 -0.013815625 -0.19835321 -0.10317279 0.26007912 -330.53024 0 1648900 -330.53024 -330.53024 -0.00014639309 0.0017147357 0.00054538437 -0.0026992994 -330.53024 0 1649000 -330.53024 -330.53024 -1.9618343e-06 -2.2364103e-06 -1.6067625e-06 -2.04233e-06 -330.53024 0 1649100 -330.53024 -330.53024 6.8010172e-08 -1.2700994e-08 2.4229342e-07 -2.5561912e-08 -330.53024 0 1649123 -330.53024 -330.53024 -4.7964915e-08 -6.0079191e-09 -2.4770774e-07 1.0982092e-07 -330.53024 0 Loop time of 0.847777 on 1 procs for 1084 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.530122741 -330.530240895 -330.530240895 Force two-norm initial, final = 0.361191 3.3647e-10 Force max component initial, final = 0.260135 3.06635e-10 Final line search alpha, max atom move = 1 3.06635e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72449 | 0.72449 | 0.72449 | 0.0 | 85.46 Neigh | 0.004168 | 0.004168 | 0.004168 | 0.0 | 0.49 Comm | 0.023287 | 0.023287 | 0.023287 | 0.0 | 2.75 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.12 Other | | 0.09464 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1649123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649123 -330.51035 -330.51035 92.555333 -211.07645 242.15175 246.5907 -330.51035 0 1649200 -330.51105 -330.51105 19.719526 23.972774 21.337991 13.847812 -330.51105 0 1649300 -330.51105 -330.51105 -0.31458852 -0.2665185 -0.30935057 -0.3678965 -330.51105 0 1649400 -330.51105 -330.51105 -0.30950879 0.27291557 -0.88254671 -0.31889524 -330.51105 0 1649500 -330.51106 -330.51106 0.14354014 0.10771821 0.047469094 0.27543312 -330.51106 0 1649600 -330.51106 -330.51106 0.021842341 -0.012892074 0.044807318 0.033611778 -330.51106 0 1649700 -330.51106 -330.51106 0.0025563169 0.0037062331 0.014414068 -0.01045135 -330.51106 0 1649800 -330.51106 -330.51106 0.00055469466 0.00034543994 0.00046684844 0.00085179561 -330.51106 0 1649852 -330.51106 -330.51106 1.322235e-05 0.00018799619 0.00015212705 -0.0003004562 -330.51106 0 Loop time of 0.647737 on 1 procs for 729 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 = -330.510350178 -330.511055066 -330.511055066 Force two-norm initial, final = 0.510659 5.31987e-07 Force max component initial, final = 0.305336 3.72003e-07 Final line search alpha, max atom move = 1 3.72003e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 84.99 Neigh | 0.031895 | 0.031895 | 0.031895 | 0.0 | 4.92 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 2.50 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.09 Other | | 0.04843 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1649852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649852 -330.53133 -330.53133 -76.788311 -14.373546 -1.6137099 -214.37768 -330.53133 0 1649900 -330.53187 -330.53187 -7.6339571 16.40158 -15.336758 -23.966694 -330.53187 0 1650000 -330.5319 -330.5319 -0.024147293 0.15630607 0.16060862 -0.38935656 -330.5319 0 1650100 -330.5319 -330.5319 -0.0052808737 -0.22019318 0.15239903 0.05195152 -330.5319 0 1650146 -330.5319 -330.5319 -0.011781085 -0.014903425 -0.0087757872 -0.011664043 -330.5319 0 Loop time of 0.224106 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.531329503 -330.531901292 -330.531901292 Force two-norm initial, final = 0.2788 3.15677e-05 Force max component initial, final = 0.265467 1.84534e-05 Final line search alpha, max atom move = 1 1.84534e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17639 | 0.17639 | 0.17639 | 0.0 | 78.71 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 8.90 Comm | 0.0074673 | 0.0074673 | 0.0074673 | 0.0 | 3.33 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.12 Other | | 0.01999 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1650146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650146 -330.50191 -330.50191 97.604307 -225.449 238.64951 279.61241 -330.50191 0 1650200 -330.50279 -330.50279 18.111819 31.447778 10.700066 12.187612 -330.50279 0 1650300 -330.50281 -330.50281 -0.20630064 -0.048204848 -0.62442739 0.053730314 -330.50281 0 1650400 -330.50281 -330.50281 0.079057001 0.12453041 0.01822273 0.094417864 -330.50281 0 1650500 -330.50281 -330.50281 -0.44679461 -0.4705739 -0.42731238 -0.44249756 -330.50281 0 1650600 -330.50281 -330.50281 -0.0087533404 -0.013938805 0.0043033309 -0.016624547 -330.50281 0 1650700 -330.50281 -330.50281 -0.039023488 -0.049160059 -0.036123048 -0.031787357 -330.50281 0 1650800 -330.50281 -330.50281 -0.0009185281 -0.0070741552 -0.0014192781 0.005737849 -330.50281 0 1650900 -330.50281 -330.50281 -0.00015831455 -0.00038627175 0.00015268087 -0.00024135276 -330.50281 0 1651000 -330.50281 -330.50281 -8.1531453e-08 -9.0017585e-08 -8.9510297e-08 -6.5066477e-08 -330.50281 0 1651035 -330.50281 -330.50281 2.9699064e-08 9.3743125e-08 -4.2495656e-08 3.7849724e-08 -330.50281 0 Loop time of 0.864257 on 1 procs for 889 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 = -330.501911401 -330.502809766 -330.502809766 Force two-norm initial, final = 0.54522 1.37899e-10 Force max component initial, final = 0.346224 1.16124e-10 Final line search alpha, max atom move = 1 1.16124e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74841 | 0.74841 | 0.74841 | 0.0 | 86.60 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 1.97 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.39 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.0771 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1651035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651035 -330.46476 -330.46476 123.3306 -211.29154 228.11436 353.16898 -330.46476 0 1651100 -330.46602 -330.46602 10.614971 9.9620602 16.166794 5.7160579 -330.46602 0 1651200 -330.46603 -330.46603 0.68142939 0.75173724 0.38698744 0.90556349 -330.46603 0 1651300 -330.46603 -330.46603 0.04611238 -0.061165959 -0.12851797 0.32802107 -330.46603 0 1651400 -330.46603 -330.46603 -0.33762438 -0.32874714 -0.37285779 -0.3112682 -330.46603 0 1651500 -330.46603 -330.46603 -0.0010994284 -0.00037691116 -0.0022597698 -0.00066160408 -330.46603 0 1651590 -330.46603 -330.46603 -4.41533e-06 -2.4012199e-06 -3.9876018e-06 -6.8571684e-06 -330.46603 0 Loop time of 0.441284 on 1 procs for 555 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.464755459 -330.466028626 -330.466028626 Force two-norm initial, final = 0.598705 1.26349e-08 Force max component initial, final = 0.437336 8.49027e-09 Final line search alpha, max atom move = 1 8.49027e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37593 | 0.37593 | 0.37593 | 0.0 | 85.19 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 3.48 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 2.82 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.03701 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 1651590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651590 -330.42586 -330.42586 125.91637 -177.32677 198.47139 356.60447 -330.42586 0 1651600 -330.42696 -330.42696 -9.4061832 -64.624362 41.807808 -5.4019958 -330.42696 0 1651700 -330.4271 -330.4271 -2.0709655 -3.7358893 -1.1672242 -1.309783 -330.4271 0 1651800 -330.4271 -330.4271 -0.1141354 -0.19653953 0.043082416 -0.18894908 -330.4271 0 1651900 -330.4271 -330.4271 -0.0051170191 -0.0027306346 -0.004429187 -0.0081912356 -330.4271 0 1651989 -330.4271 -330.4271 -0.00066630976 -0.0010437667 0.00020163424 -0.0011567968 -330.4271 0 Loop time of 0.294525 on 1 procs for 399 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 = -330.425864288 -330.427101353 -330.427101353 Force two-norm initial, final = 0.568268 2.74463e-06 Force max component initial, final = 0.441629 1.43244e-06 Final line search alpha, max atom move = 1 1.43244e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23771 | 0.23771 | 0.23771 | 0.0 | 80.71 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 6.91 Comm | 0.0095656 | 0.0095656 | 0.0095656 | 0.0 | 3.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.13 Other | | 0.02645 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1651989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651989 -330.38986 -330.38986 119.13494 -116.37447 159.37718 314.4021 -330.38986 0 1652000 -330.3907 -330.3907 -22.430102 -23.006551 -11.65124 -32.632514 -330.3907 0 1652100 -330.39081 -330.39081 0.08809516 -0.84182389 -0.29437417 1.4004835 -330.39081 0 1652200 -330.39081 -330.39081 -0.17280914 -0.13560206 -0.27348419 -0.10934118 -330.39081 0 1652300 -330.39081 -330.39081 -0.073580756 -0.048622098 -0.06862837 -0.1034918 -330.39081 0 1652400 -330.39081 -330.39081 0.0087279208 0.012360644 -0.032336111 0.046159229 -330.39081 0 1652500 -330.39081 -330.39081 -0.00035307355 -0.00037472458 -0.00027488558 -0.00040961049 -330.39081 0 1652539 -330.39081 -330.39081 0.00080347368 -2.4162649e-05 0.00085442569 0.001580158 -330.39081 0 Loop time of 0.435732 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 = -330.389856737 -330.390806092 -330.390806092 Force two-norm initial, final = 0.475998 2.27272e-06 Force max component initial, final = 0.389399 1.95692e-06 Final line search alpha, max atom move = 1 1.95692e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35903 | 0.35903 | 0.35903 | 0.0 | 82.40 Neigh | 0.020779 | 0.020779 | 0.020779 | 0.0 | 4.77 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 3.20 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.04137 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1652539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652539 -330.36059 -330.36059 106.97485 -37.253686 115.67768 242.50054 -330.36059 0 1652600 -330.36116 -330.36116 5.6302579 7.500176 3.9334059 5.4571917 -330.36116 0 1652700 -330.36117 -330.36117 -0.22490184 -0.078265914 -0.075223966 -0.52121564 -330.36117 0 1652800 -330.36117 -330.36117 -0.20132698 -0.64842684 -0.56657204 0.61101793 -330.36117 0 1652900 -330.36117 -330.36117 0.056255439 0.040496817 0.058836612 0.069432888 -330.36117 0 1653000 -330.36117 -330.36117 0.0011417796 -0.0026769381 0.00093541189 0.0051668649 -330.36117 0 1653100 -330.36117 -330.36117 0.00030401401 6.1956121e-05 -0.0013967869 0.0022468728 -330.36117 0 1653200 -330.36117 -330.36117 -3.0824793e-07 4.746977e-05 -0.00018608815 0.00013769364 -330.36117 0 1653300 -330.36117 -330.36117 1.5497345e-08 -7.667975e-07 2.855537e-07 5.2773583e-07 -330.36117 0 1653400 -330.36117 -330.36117 1.0250478e-08 1.1011295e-08 9.8543746e-09 9.8857641e-09 -330.36117 0 1653447 -330.36117 -330.36117 5.161633e-09 6.5317084e-09 -4.7635122e-09 1.3716703e-08 -330.36117 0 Loop time of 0.726688 on 1 procs for 908 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 = -330.360592415 -330.361172038 -330.361172038 Force two-norm initial, final = 0.349817 2.20492e-11 Force max component initial, final = 0.300373 1.69896e-11 Final line search alpha, max atom move = 1 1.69896e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63065 | 0.63065 | 0.63065 | 0.0 | 86.78 Neigh | 0.012016 | 0.012016 | 0.012016 | 0.0 | 1.65 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.06308 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1653447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653447 -330.34095 -330.34095 75.995835 16.308569 67.042981 144.63596 -330.34095 0 1653500 -330.34118 -330.34118 -0.025113111 -3.2028201 4.1232416 -0.99576078 -330.34118 0 1653600 -330.34119 -330.34119 -0.63607926 -1.2764579 0.52171649 -1.1534964 -330.34119 0 1653700 -330.34119 -330.34119 0.057177778 0.10523162 0.012263724 0.054037995 -330.34119 0 1653800 -330.34119 -330.34119 0.014178029 0.024705781 -0.19992205 0.21775036 -330.34119 0 1653900 -330.34119 -330.34119 0.002224648 0.0025297488 0.0023601683 0.0017840267 -330.34119 0 1653992 -330.34119 -330.34119 1.3165978e-05 2.5643214e-05 -6.7019344e-05 8.0874062e-05 -330.34119 0 Loop time of 0.558697 on 1 procs for 545 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 = -330.340952332 -330.341186692 -330.341186692 Force two-norm initial, final = 0.208165 2.63449e-07 Force max component initial, final = 0.179168 1.00183e-07 Final line search alpha, max atom move = 1 1.00183e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4798 | 0.4798 | 0.4798 | 0.0 | 85.88 Neigh | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.59 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 2.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.05137 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1653992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653992 -330.33234 -330.33234 15.682196 9.6176198 13.053607 24.37536 -330.33234 0 1654000 -330.33237 -330.33237 3.665505 7.6220732 7.9371475 -4.5627056 -330.33237 0 1654100 -330.33237 -330.33237 -0.27126363 -0.35237821 -0.22744741 -0.23396527 -330.33237 0 1654200 -330.33237 -330.33237 -0.063236514 -0.045793346 -0.13393789 -0.0099783023 -330.33237 0 1654300 -330.33237 -330.33237 -0.053096571 -0.051246012 -0.064329688 -0.043714012 -330.33237 0 1654400 -330.33237 -330.33237 0.00873745 0.012764737 0.0064023193 0.0070452936 -330.33237 0 1654500 -330.33237 -330.33237 3.8823338e-06 1.6842588e-05 1.7596906e-05 -2.2792493e-05 -330.33237 0 1654600 -330.33237 -330.33237 -1.617181e-06 -7.1774652e-07 -1.0190338e-06 -3.1147627e-06 -330.33237 0 1654700 -330.33237 -330.33237 2.3979238e-09 -1.5844968e-08 -8.4867509e-09 3.152549e-08 -330.33237 0 1654766 -330.33237 -330.33237 2.8720357e-08 4.0346849e-08 2.1163055e-08 2.4651167e-08 -330.33237 0 Loop time of 1.19381 on 1 procs for 774 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 = -330.332344682 -330.3323726 -330.3323726 Force two-norm initial, final = 0.0426373 6.65669e-11 Force max component initial, final = 0.0301969 4.99829e-11 Final line search alpha, max atom move = 1 4.99829e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 84.92 Neigh | 0.0056908 | 0.0056908 | 0.0056908 | 0.0 | 0.48 Comm | 0.030043 | 0.030043 | 0.030043 | 0.0 | 2.52 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1434 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 14 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 : 1654766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654766 -330.33505 -330.33505 -57.614634 -27.6176 -42.399067 -102.82723 -330.33505 0 1654800 -330.33512 -330.33512 0.48671071 -1.1963031 5.786323 -3.1298878 -330.33512 0 1654900 -330.33512 -330.33512 -0.074591199 -0.22525557 0.31906354 -0.31758157 -330.33512 0 1655000 -330.33512 -330.33512 -0.052906999 0.083471589 -0.1080297 -0.13416289 -330.33512 0 1655012 -330.33512 -330.33512 -0.02316861 -0.068716361 0.0016268278 -0.0024162958 -330.33512 0 Loop time of 0.2648 on 1 procs for 246 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335045509 -330.335121337 -330.335121337 Force two-norm initial, final = 0.145254 0.000117059 Force max component initial, final = 0.127387 8.51256e-05 Final line search alpha, max atom move = 1 8.51256e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23115 | 0.23115 | 0.23115 | 0.0 | 87.29 Neigh | 0.0096886 | 0.0096886 | 0.0096886 | 0.0 | 3.66 Comm | 0.0059872 | 0.0059872 | 0.0059872 | 0.0 | 2.26 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.09 Other | | 0.01767 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1655012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655012 -330.34877 -330.34877 -114.6551 -32.43087 -93.784922 -217.7495 -330.34877 0 1655100 -330.34912 -330.34912 -2.6611518 -4.2309115 2.6364826 -6.3890266 -330.34912 0 1655200 -330.34913 -330.34913 0.6104512 -0.20505633 0.22543085 1.8109791 -330.34913 0 1655300 -330.34913 -330.34913 -0.041695802 -0.41949958 0.4718512 -0.17743903 -330.34913 0 1655400 -330.34913 -330.34913 0.002771309 0.0026328744 0.0027743837 0.0029066688 -330.34913 0 1655500 -330.34913 -330.34913 1.4904079e-06 4.0710892e-06 -3.656865e-06 4.0569995e-06 -330.34913 0 1655600 -330.34913 -330.34913 2.6778573e-08 3.550123e-07 -2.0056749e-07 -7.4109095e-08 -330.34913 0 1655659 -330.34913 -330.34913 9.476249e-10 -2.5541785e-10 -3.239708e-09 6.3380006e-09 -330.34913 0 Loop time of 0.675331 on 1 procs for 647 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348767635 -330.349132864 -330.349132864 Force two-norm initial, final = 0.304556 1.87577e-11 Force max component initial, final = 0.269744 7.85146e-12 Final line search alpha, max atom move = 1 7.85146e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51871 | 0.51871 | 0.51871 | 0.0 | 76.81 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.81 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 6.59 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.09234 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 50 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 : 1655659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655659 -330.37223 -330.37223 -143.48282 19.211389 -138.61286 -311.04699 -330.37223 0 1655700 -330.37296 -330.37296 -0.86675389 -2.5258966 -2.5855693 2.5112042 -330.37296 0 1655800 -330.37301 -330.37301 2.0532522 2.356507 2.3302142 1.4730354 -330.37301 0 1655900 -330.37301 -330.37301 -0.35415585 -1.2807157 1.0234803 -0.80523207 -330.37301 0 1656000 -330.37301 -330.37301 -0.16901396 -0.076568551 -0.19045615 -0.24001717 -330.37301 0 1656100 -330.37301 -330.37301 0.00027545687 -0.00047444558 0.00082279853 0.00047801765 -330.37301 0 1656200 -330.37301 -330.37301 -2.2095684e-05 7.6446281e-05 -0.00011204444 -3.0688889e-05 -330.37301 0 1656300 -330.37301 -330.37301 1.3432355e-07 9.6183194e-07 -2.3371673e-06 1.778306e-06 -330.37301 0 1656330 -330.37301 -330.37301 2.6663338e-09 -1.1096073e-08 1.249987e-08 6.5952044e-09 -330.37301 0 Loop time of 0.708432 on 1 procs for 671 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372229725 -330.373010274 -330.373010274 Force two-norm initial, final = 0.434531 6.85432e-11 Force max component initial, final = 0.385281 1.76761e-11 Final line search alpha, max atom move = 1 1.76761e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60784 | 0.60784 | 0.60784 | 0.0 | 85.80 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.63 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 2.26 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.06523 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1656330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656330 -330.40286 -330.40286 -157.68315 90.222055 -178.66083 -384.61069 -330.40286 0 1656400 -330.40408 -330.40408 -8.1091503 -7.2968471 9.950345 -26.980949 -330.40408 0 1656500 -330.4041 -330.4041 0.014493712 -0.11237739 -0.078722864 0.23458139 -330.4041 0 1656600 -330.4041 -330.4041 0.30127465 0.34077358 0.12940943 0.43364094 -330.4041 0 1656700 -330.4041 -330.4041 -0.20667639 -0.12108947 -0.14634858 -0.35259111 -330.4041 0 1656800 -330.4041 -330.4041 -0.00091998479 -0.013953256 0.0038080493 0.0073852522 -330.4041 0 1656845 -330.4041 -330.4041 -0.00059274153 -0.010909612 0.0039466098 0.0051847778 -330.4041 0 Loop time of 0.425697 on 1 procs for 515 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 = -330.402863352 -330.404098742 -330.404098742 Force two-norm initial, final = 0.551332 1.61316e-05 Force max component initial, final = 0.476342 1.35075e-05 Final line search alpha, max atom move = 1 1.35075e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 82.67 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 4.56 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 3.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04049 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1656845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656845 -330.4373 -330.4373 -169.10732 142.23306 -215.07375 -434.48126 -330.4373 0 1656900 -330.43886 -330.43886 3.3645123 -0.81297606 8.8827291 2.0237839 -330.43886 0 1657000 -330.43893 -330.43893 1.1710987 1.7908436 2.5194663 -0.79701381 -330.43893 0 1657100 -330.43893 -330.43893 0.14279335 0.15851667 0.02273661 0.24712677 -330.43893 0 1657200 -330.43893 -330.43893 0.0047435225 -0.0031138196 0.012439521 0.0049048661 -330.43893 0 1657300 -330.43893 -330.43893 -0.00027439957 0.00043151946 -0.00750322 0.0062485018 -330.43893 0 1657400 -330.43893 -330.43893 -0.00018116844 0.0020095855 -5.0498345e-05 -0.0025025925 -330.43893 0 1657500 -330.43893 -330.43893 -0.00016166069 -0.00094829344 -9.6689768e-05 0.00056000114 -330.43893 0 1657541 -330.43893 -330.43893 0.00013437863 -0.00022762686 0.0018201116 -0.0011893488 -330.43893 0 Loop time of 0.749142 on 1 procs for 696 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.437301263 -330.438931704 -330.438931704 Force two-norm initial, final = 0.640919 3.74267e-06 Force max component initial, final = 0.538034 2.25382e-06 Final line search alpha, max atom move = 1 2.25382e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63626 | 0.63626 | 0.63626 | 0.0 | 84.93 Neigh | 0.026144 | 0.026144 | 0.026144 | 0.0 | 3.49 Comm | 0.018057 | 0.018057 | 0.018057 | 0.0 | 2.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06781 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1657541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657541 -330.47145 -330.47145 -169.1139 174.48955 -244.22138 -437.60988 -330.47145 0 1657600 -330.47315 -330.47315 -1.625194 15.756114 -12.215762 -8.4159345 -330.47315 0 1657700 -330.47318 -330.47318 -0.67175144 -0.5277563 -0.97256036 -0.51493767 -330.47318 0 1657800 -330.47318 -330.47318 0.17113998 0.10196245 0.27224538 0.1392121 -330.47318 0 1657818 -330.47318 -330.47318 -0.0037456697 0.0041171957 -0.053289309 0.037935104 -330.47318 0 Loop time of 0.300398 on 1 procs for 277 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 = -330.471446389 -330.473184982 -330.473184982 Force two-norm initial, final = 0.671441 8.47294e-05 Force max component initial, final = 0.541827 6.59805e-05 Final line search alpha, max atom move = 1 6.59805e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23114 | 0.23114 | 0.23114 | 0.0 | 76.94 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 7.63 Comm | 0.020432 | 0.020432 | 0.020432 | 0.0 | 6.80 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.10 Other | | 0.02556 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1657818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657818 -330.49977 -330.49977 -139.56826 200.14386 -258.94054 -359.90811 -330.49977 0 1657900 -330.50105 -330.50105 3.5842397 6.3319796 6.9203381 -2.4995986 -330.50105 0 1658000 -330.50107 -330.50107 -0.4904983 -2.8687871 1.2836294 0.11366275 -330.50107 0 1658100 -330.50107 -330.50107 0.8236391 0.62702803 0.54347972 1.3004096 -330.50107 0 1658200 -330.50107 -330.50107 -0.0063831003 -0.074939566 0.093292058 -0.037501792 -330.50107 0 1658300 -330.50107 -330.50107 -0.00067694389 -0.00018336145 -0.00039560276 -0.0014518675 -330.50107 0 1658400 -330.50107 -330.50107 -4.0890086e-06 2.620366e-05 9.5452975e-06 -4.8015983e-05 -330.50107 0 1658500 -330.50107 -330.50107 -6.1093447e-07 -1.3271563e-06 6.0293861e-08 -5.6594095e-07 -330.50107 0 1658600 -330.50107 -330.50107 -3.205361e-08 -6.7560764e-08 -3.480745e-08 6.2073845e-09 -330.50107 0 1658649 -330.50107 -330.50107 9.5478239e-10 -3.1642145e-10 5.039137e-10 2.6768549e-09 -330.50107 0 Loop time of 0.782154 on 1 procs for 831 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 = -330.499765698 -330.501066793 -330.501066793 Force two-norm initial, final = 0.612961 4.79734e-12 Force max component initial, final = 0.445551 3.31432e-12 Final line search alpha, max atom move = 1 3.31432e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66269 | 0.66269 | 0.66269 | 0.0 | 84.73 Neigh | 0.030942 | 0.030942 | 0.030942 | 0.0 | 3.96 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 2.76 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.11 Other | | 0.0659 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658649 -330.51504 -330.51504 -70.250178 224.19387 -252.69624 -182.24816 -330.51504 0 1658700 -330.51548 -330.51548 -20.9152 -15.42686 -37.330061 -9.9886789 -330.51548 0 1658800 -330.51552 -330.51552 1.6138539 0.34694433 4.4691491 0.025468262 -330.51552 0 1658900 -330.51552 -330.51552 1.2886844 2.2581287 -1.0029804 2.6109051 -330.51552 0 1659000 -330.51552 -330.51552 0.36729494 0.67301184 0.12801945 0.30085352 -330.51552 0 1659100 -330.51552 -330.51552 -0.43937334 -0.60342136 -0.71387652 -0.00082213145 -330.51552 0 1659200 -330.51552 -330.51552 -0.065449305 -0.14727795 -0.044980175 -0.0040897929 -330.51552 0 1659300 -330.51552 -330.51552 -0.014805551 -0.033538538 -0.002817713 -0.0080604033 -330.51552 0 1659400 -330.51552 -330.51552 -0.0038858684 -0.0035524817 -0.0039623605 -0.0041427632 -330.51552 0 1659500 -330.51552 -330.51552 -4.918477e-07 -5.4853787e-06 2.396143e-06 1.6136926e-06 -330.51552 0 1659600 -330.51552 -330.51552 -8.9566266e-09 -2.9464041e-08 -1.7051923e-08 1.9646084e-08 -330.51552 0 1659628 -330.51552 -330.51552 -4.6951639e-08 2.6017997e-08 -5.3618653e-08 -1.1325426e-07 -330.51552 0 Loop time of 0.989283 on 1 procs for 979 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 = -330.515040709 -330.515521421 -330.515521421 Force two-norm initial, final = 0.479188 1.58708e-10 Force max component initial, final = 0.312786 1.40197e-10 Final line search alpha, max atom move = 1 1.40197e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81643 | 0.81643 | 0.81643 | 0.0 | 82.53 Neigh | 0.059355 | 0.059355 | 0.059355 | 0.0 | 6.00 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 2.38 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.09 Other | | 0.08889 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1659628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659628 -330.51004 -330.51004 22.363529 239.47283 -232.11711 59.734869 -330.51004 0 1659700 -330.51022 -330.51022 8.1817068 2.985955 8.5481114 13.011054 -330.51022 0 1659800 -330.51023 -330.51023 0.5764395 -0.53288669 1.6181672 0.64403799 -330.51023 0 1659900 -330.51023 -330.51023 0.031855495 0.32907529 -0.20973847 -0.023770329 -330.51023 0 1660000 -330.51023 -330.51023 -2.6411543 -1.5913772 -3.8699925 -2.4620933 -330.51023 0 1660100 -330.51023 -330.51023 -0.076518304 0.29715081 -0.54903629 0.022330575 -330.51023 0 1660200 -330.51023 -330.51023 -0.036044158 -0.13129452 -0.45851234 0.48167439 -330.51023 0 1660300 -330.51023 -330.51023 -0.00049397355 -0.002984774 -0.024272914 0.025775768 -330.51023 0 1660400 -330.51023 -330.51023 -0.0049474266 -0.0052070183 -0.0046780218 -0.0049572396 -330.51023 0 1660500 -330.51023 -330.51023 -0.00021447682 -4.6341164e-05 -9.4765151e-05 -0.00050232415 -330.51023 0 1660600 -330.51023 -330.51023 -1.8000374e-07 -4.2734024e-07 -1.3975417e-07 2.7083187e-08 -330.51023 0 1660602 -330.51023 -330.51023 -3.6339547e-08 1.2044058e-07 -2.8543574e-08 -2.0091565e-07 -330.51023 0 Loop time of 0.874939 on 1 procs for 974 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510040662 -330.510226942 -330.510226942 Force two-norm initial, final = 0.420434 4.0699e-10 Force max component initial, final = 0.296396 2.48668e-10 Final line search alpha, max atom move = 1 2.48668e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72885 | 0.72885 | 0.72885 | 0.0 | 83.30 Neigh | 0.03484 | 0.03484 | 0.03484 | 0.0 | 3.98 Comm | 0.034958 | 0.034958 | 0.034958 | 0.0 | 4.00 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.07516 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1660602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660602 -330.47848 -330.47848 188.85789 296.046 -204.45537 474.98305 -330.47848 0 1660700 -330.48053 -330.48053 -4.6045828 -5.0528276 -11.924041 3.1631198 -330.48053 0 1660800 -330.48055 -330.48055 0.35038002 0.47189312 0.7908568 -0.21160987 -330.48055 0 1660900 -330.48055 -330.48055 -0.32765372 -0.33123134 0.52446462 -1.1761945 -330.48055 0 1661000 -330.48055 -330.48055 -0.0050777293 -0.089892371 -0.10144689 0.17610607 -330.48055 0 1661100 -330.48055 -330.48055 -0.11277751 -0.12205897 0.063791739 -0.2800653 -330.48055 0 1661200 -330.48055 -330.48055 -0.027067316 -0.038571509 0.048819668 -0.091450107 -330.48055 0 1661300 -330.48055 -330.48055 -0.028189204 -0.045602968 -0.025617296 -0.013347349 -330.48055 0 1661339 -330.48055 -330.48055 -0.0047754629 0.00074311711 -0.0077200134 -0.0073494923 -330.48055 0 Loop time of 0.606704 on 1 procs for 737 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478478816 -330.480552742 -330.480552742 Force two-norm initial, final = 0.756351 2.10005e-05 Force max component initial, final = 0.587901 9.56021e-06 Final line search alpha, max atom move = 1 9.56021e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50224 | 0.50224 | 0.50224 | 0.0 | 82.78 Neigh | 0.026286 | 0.026286 | 0.026286 | 0.0 | 4.33 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 3.14 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.13 Other | | 0.05824 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1661339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661339 -330.41689 -330.41689 397.02183 349.92404 -164.79916 1005.9406 -330.41689 0 1661400 -330.42419 -330.42419 -9.0146995 -0.65685025 -16.320223 -10.067026 -330.42419 0 1661500 -330.42433 -330.42433 -10.035893 -20.771227 -10.82333 1.4868785 -330.42433 0 1661600 -330.42434 -330.42434 -0.20122522 -0.029409672 -0.22276278 -0.35150322 -330.42434 0 1661700 -330.42434 -330.42434 -0.055180031 -0.18148408 -0.010441472 0.026385464 -330.42434 0 1661800 -330.42434 -330.42434 0.0025211375 -0.00048736409 0.0016335964 0.0064171803 -330.42434 0 1661900 -330.42434 -330.42434 4.2082261e-05 5.2047001e-05 6.1784708e-05 1.2415075e-05 -330.42434 0 1661977 -330.42434 -330.42434 0.00010576433 4.423875e-05 0.00013092171 0.00014213254 -330.42434 0 Loop time of 0.993875 on 1 procs for 638 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416892795 -330.424335157 -330.424335157 Force two-norm initial, final = 1.37872 2.4648e-07 Force max component initial, final = 1.24527 1.75897e-07 Final line search alpha, max atom move = 1 1.75897e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77148 | 0.77148 | 0.77148 | 0.0 | 77.62 Neigh | 0.063214 | 0.063214 | 0.063214 | 0.0 | 6.36 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 3.31 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.06 Other | | 0.1255 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1661977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661977 -330.33427 -330.33427 496.37317 297.87678 -118.3569 1309.5996 -330.33427 0 1662000 -330.34541 -330.34541 -10.953882 -7.31573 -28.628657 3.0827425 -330.34541 0 1662100 -330.34598 -330.34598 -0.40144077 -4.1343967 2.3225336 0.60754078 -330.34598 0 1662200 -330.34603 -330.34603 -0.48951732 -2.1654705 0.46094348 0.23597511 -330.34603 0 1662300 -330.34603 -330.34603 -0.13617178 0.26943006 -0.50427253 -0.17367289 -330.34603 0 1662400 -330.34603 -330.34603 0.38243502 0.12014351 0.72329083 0.30387071 -330.34603 0 1662500 -330.34603 -330.34603 -0.11949435 -0.099567386 -0.11681911 -0.14209655 -330.34603 0 1662600 -330.34603 -330.34603 0.00045326258 0.002140465 -0.0022580412 0.001477364 -330.34603 0 Loop time of 0.957054 on 1 procs for 623 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334271032 -330.346032011 -330.346032011 Force two-norm initial, final = 1.73022 4.63699e-06 Force max component initial, final = 1.62163 2.79767e-06 Final line search alpha, max atom move = 1 2.79767e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77808 | 0.77808 | 0.77808 | 0.0 | 81.30 Neigh | 0.086523 | 0.086523 | 0.086523 | 0.0 | 9.04 Comm | 0.016941 | 0.016941 | 0.016941 | 0.0 | 1.77 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.07476 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662600 -330.23951 -330.23951 529.69796 212.17601 -73.0802 1449.9981 -330.23951 0 1662700 -330.25333 -330.25333 61.298167 20.983902 5.2961206 157.61448 -330.25333 0 1662800 -330.2534 -330.2534 -4.2589606 -7.9375794 -2.143816 -2.6954865 -330.2534 0 1662900 -330.2534 -330.2534 0.79420188 0.94640677 0.33881659 1.0973823 -330.2534 0 1663000 -330.2534 -330.2534 0.0040160903 -0.1632668 0.010157719 0.16515735 -330.2534 0 1663100 -330.2534 -330.2534 -0.0063555731 0.021302683 -0.0027085298 -0.037660872 -330.2534 0 1663111 -330.2534 -330.2534 0.0011348932 -5.36709e-07 -0.0044393297 0.0078445459 -330.2534 0 Loop time of 0.420214 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23950868 -330.253398882 -330.253398882 Force two-norm initial, final = 1.88615 1.53534e-05 Force max component initial, final = 1.79609 9.71367e-06 Final line search alpha, max atom move = 1 9.71367e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33117 | 0.33117 | 0.33117 | 0.0 | 78.81 Neigh | 0.037051 | 0.037051 | 0.037051 | 0.0 | 8.82 Comm | 0.014235 | 0.014235 | 0.014235 | 0.0 | 3.39 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.12 Other | | 0.03719 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663111 -330.1399 -330.1399 537.42706 140.85958 -30.12967 1501.5513 -330.1399 0 1663200 -330.15423 -330.15423 4.961405 -0.48464883 2.8548053 12.514058 -330.15423 0 1663300 -330.15431 -330.15431 0.21301982 -0.94900095 2.5371239 -0.94906346 -330.15431 0 1663400 -330.15431 -330.15431 0.63986924 0.60745599 0.52872127 0.78343046 -330.15431 0 1663500 -330.15431 -330.15431 0.16365786 -0.26999516 0.93387314 -0.1729044 -330.15431 0 1663600 -330.15431 -330.15431 0.1236613 0.026520592 0.090255454 0.25420786 -330.15431 0 1663700 -330.15431 -330.15431 0.15361053 0.33499177 0.24898316 -0.12314335 -330.15431 0 1663800 -330.15431 -330.15431 0.02973276 -0.028285174 0.029221824 0.08826163 -330.15431 0 1663900 -330.15431 -330.15431 0.00093930903 0.016867194 -0.0030434626 -0.011005804 -330.15431 0 1664000 -330.15431 -330.15431 0.0044955398 0.0061893167 0.0038787604 0.0034185422 -330.15431 0 1664005 -330.15431 -330.15431 -2.5253988e-05 -0.00040687499 4.0136823e-05 0.0002909762 -330.15431 0 Loop time of 0.668623 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 = -330.139898208 -330.154311775 -330.154311775 Force two-norm initial, final = 1.93999 9.60812e-07 Force max component initial, final = 1.86064 5.0449e-07 Final line search alpha, max atom move = 1 5.0449e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55509 | 0.55509 | 0.55509 | 0.0 | 83.02 Neigh | 0.031308 | 0.031308 | 0.031308 | 0.0 | 4.68 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.12 Other | | 0.06064 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1664005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664005 -330.04203 -330.04203 531.90301 95.346414 6.77825 1493.5844 -330.04203 0 1664100 -330.05574 -330.05574 12.748073 41.27339 -12.743612 9.7144397 -330.05574 0 1664200 -330.0558 -330.0558 -0.59089366 -1.9216719 -0.20165174 0.35064269 -330.0558 0 1664300 -330.05581 -330.05581 -0.35888558 -0.83206937 -0.34273156 0.098144201 -330.05581 0 1664400 -330.05581 -330.05581 0.12582784 0.30031507 0.41472535 -0.33755691 -330.05581 0 1664500 -330.05581 -330.05581 -0.011000606 -0.011691059 -0.01007555 -0.011235209 -330.05581 0 1664600 -330.05581 -330.05581 -0.00013082811 0.00047083266 -0.0012189722 0.00035565521 -330.05581 0 1664700 -330.05581 -330.05581 -1.3817222e-05 -1.8875274e-05 -9.3946237e-06 -1.3181768e-05 -330.05581 0 1664800 -330.05581 -330.05581 -7.6535313e-08 -4.0129977e-08 -1.352259e-07 -5.4250059e-08 -330.05581 0 1664900 -330.05581 -330.05581 -5.5979646e-09 -1.4388638e-09 -2.1077019e-09 -1.3247328e-08 -330.05581 0 1664939 -330.05581 -330.05581 -7.7040359e-09 -4.8122998e-09 8.2611261e-09 -2.6560934e-08 -330.05581 0 Loop time of 0.737633 on 1 procs for 934 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042029889 -330.055805745 -330.055805745 Force two-norm initial, final = 1.9241 3.52881e-11 Force max component initial, final = 1.85148 3.29177e-11 Final line search alpha, max atom move = 1 3.29177e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 81.03 Neigh | 0.039969 | 0.039969 | 0.039969 | 0.0 | 5.42 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 4.67 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.06453 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664939 -329.9509 -329.9509 506.85797 60.431343 29.881128 1430.2615 -329.9509 0 1665000 -329.96298 -329.96298 -20.511635 -34.423286 -13.429253 -13.682366 -329.96298 0 1665100 -329.96312 -329.96312 1.4750777 1.1458057 1.9992436 1.2801838 -329.96312 0 1665200 -329.96312 -329.96312 -0.26390658 -0.077446897 -0.67559786 -0.038674988 -329.96312 0 1665300 -329.96312 -329.96312 -0.083490564 -0.07648363 -0.10862342 -0.065364642 -329.96312 0 1665400 -329.96312 -329.96312 0.0028567713 -0.0081358945 0.00093709142 0.015769117 -329.96312 0 1665500 -329.96312 -329.96312 0.0017190872 0.0036738474 0.0022069689 -0.00072355481 -329.96312 0 1665600 -329.96312 -329.96312 3.5663795e-05 5.0224825e-05 2.580809e-05 3.0958471e-05 -329.96312 0 1665700 -329.96312 -329.96312 -5.9484061e-09 7.3836106e-06 7.834713e-06 -1.5236169e-05 -329.96312 0 1665784 -329.96312 -329.96312 -6.1015171e-09 -1.018887e-08 -3.5302682e-09 -4.5854133e-09 -329.96312 0 Loop time of 0.756789 on 1 procs for 845 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950895251 -329.96311806 -329.96311806 Force two-norm initial, final = 1.83971 1.62577e-11 Force max component initial, final = 1.77369 1.26429e-11 Final line search alpha, max atom move = 1 1.26429e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63836 | 0.63836 | 0.63836 | 0.0 | 84.35 Neigh | 0.038651 | 0.038651 | 0.038651 | 0.0 | 5.11 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 2.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.11 Other | | 0.05834 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665784 -329.86898 -329.86898 458.01847 20.269786 36.715549 1317.0701 -329.86898 0 1665800 -329.87832 -329.87832 184.71006 38.251355 400.28287 115.59596 -329.87832 0 1665900 -329.87906 -329.87906 -1.0676173 -3.2777002 -0.10347725 0.1783256 -329.87906 0 1666000 -329.87907 -329.87907 -1.0008577 -0.2025073 0.10142777 -2.9014935 -329.87907 0 1666100 -329.87907 -329.87907 -0.21482929 -0.45692161 0.12146028 -0.30902656 -329.87907 0 1666200 -329.87907 -329.87907 0.017353171 0.00432026 0.04504446 0.0026947933 -329.87907 0 1666300 -329.87907 -329.87907 0.12695633 0.09808195 0.14092761 0.14185942 -329.87907 0 1666400 -329.87907 -329.87907 0.02620772 0.022342653 0.037919556 0.01836095 -329.87907 0 1666481 -329.87907 -329.87907 -0.023949032 -0.035944449 0.008957553 -0.044860199 -329.87907 0 Loop time of 0.656389 on 1 procs for 697 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 = -329.868978022 -329.879066822 -329.879066822 Force two-norm initial, final = 1.69227 9.73505e-05 Force max component initial, final = 1.63397 5.56457e-05 Final line search alpha, max atom move = 1 5.56457e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52927 | 0.52927 | 0.52927 | 0.0 | 80.63 Neigh | 0.03069 | 0.03069 | 0.03069 | 0.0 | 4.68 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 6.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.04983 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666481 -329.79673 -329.79673 394.7942 -21.053268 34.580204 1170.8556 -329.79673 0 1666500 -329.80405 -329.80405 39.777676 26.359258 55.929103 37.044666 -329.80405 0 1666600 -329.80454 -329.80454 1.2254944 4.8774832 0.72571949 -1.9267196 -329.80454 0 1666700 -329.80455 -329.80455 0.53211798 -0.9211673 2.7776201 -0.26009886 -329.80455 0 1666800 -329.80455 -329.80455 -0.05909102 -0.089831957 0.013731342 -0.10117245 -329.80455 0 1666900 -329.80455 -329.80455 -3.8536133e-06 -7.9565604e-05 2.535793e-05 4.2646834e-05 -329.80455 0 1667000 -329.80455 -329.80455 3.0401761e-06 3.8452727e-06 3.0333431e-06 2.2419125e-06 -329.80455 0 1667100 -329.80455 -329.80455 1.8537352e-09 2.2355435e-09 2.3702007e-09 9.554615e-10 -329.80455 0 Loop time of 0.477721 on 1 procs for 619 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 = -329.796727266 -329.804546467 -329.804546467 Force two-norm initial, final = 1.50399 1.57355e-11 Force max component initial, final = 1.45311 3.96065e-12 Final line search alpha, max atom move = 1 3.96065e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38579 | 0.38579 | 0.38579 | 0.0 | 80.76 Neigh | 0.033274 | 0.033274 | 0.033274 | 0.0 | 6.97 Comm | 0.015452 | 0.015452 | 0.015452 | 0.0 | 3.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04253 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1667100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667100 -329.73391 -329.73391 330.62565 -49.516819 32.151189 1009.2426 -329.73391 0 1667200 -329.73964 -329.73964 -12.430391 -50.146802 24.882008 -12.026381 -329.73964 0 1667300 -329.73966 -329.73966 -0.01125692 0.67673859 -1.8608691 1.1503598 -329.73966 0 1667400 -329.73966 -329.73966 0.55202592 1.194169 0.012553941 0.44935476 -329.73966 0 1667500 -329.73966 -329.73966 0.021896826 -0.074764462 -0.015002392 0.15545733 -329.73966 0 1667600 -329.73966 -329.73966 0.0035934653 0.014740451 -0.073100186 0.06914013 -329.73966 0 1667700 -329.73966 -329.73966 0.0062691383 0.00057882312 0.0060754578 0.012153134 -329.73966 0 1667800 -329.73966 -329.73966 3.4061727e-05 3.9104791e-05 2.6014608e-05 3.706578e-05 -329.73966 0 1667897 -329.73966 -329.73966 2.4441627e-08 4.2339924e-08 1.3427119e-08 1.7557837e-08 -329.73966 0 Loop time of 0.580436 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.73391344 -329.739657679 -329.739657679 Force two-norm initial, final = 1.29743 6.20838e-11 Force max component initial, final = 1.25294 5.25857e-11 Final line search alpha, max atom move = 1 5.25857e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48101 | 0.48101 | 0.48101 | 0.0 | 82.87 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.69 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.05278 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1667897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667897 -329.68048 -329.68048 271.13014 -59.657726 31.543506 841.50463 -329.68048 0 1667900 -329.68108 -329.68108 354.89416 285.92918 238.1391 540.61419 -329.68108 0 1668000 -329.68445 -329.68445 9.1097524 14.368881 4.1221078 8.838268 -329.68445 0 1668100 -329.68446 -329.68446 2.0036045 2.8410871 3.3403943 -0.17066794 -329.68446 0 1668200 -329.68446 -329.68446 0.7224316 1.040296 1.0885756 0.038423217 -329.68446 0 1668300 -329.68446 -329.68446 0.25039624 0.62545255 -0.18148984 0.307226 -329.68446 0 1668400 -329.68446 -329.68446 0.30552302 -0.23402051 0.34125557 0.80933399 -329.68446 0 1668500 -329.68446 -329.68446 0.073992997 0.05942645 -0.033498007 0.19605055 -329.68446 0 1668600 -329.68446 -329.68446 0.012233299 0.0085047897 0.053132326 -0.024937219 -329.68446 0 1668700 -329.68446 -329.68446 0.001712567 0.0064095085 -0.0039222218 0.0026504143 -329.68446 0 1668800 -329.68446 -329.68446 0.00011502147 0.00012853992 0.00011967448 9.6850031e-05 -329.68446 0 1668900 -329.68446 -329.68446 1.0767817e-06 9.9951233e-07 1.0462484e-06 1.1845844e-06 -329.68446 0 1668960 -329.68446 -329.68446 5.8041207e-07 3.2148722e-07 4.193715e-07 1.0003775e-06 -329.68446 0 Loop time of 0.831538 on 1 procs for 1063 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 = -329.680484578 -329.684462718 -329.684462718 Force two-norm initial, final = 1.08318 1.40652e-09 Force max component initial, final = 1.04498 1.24216e-09 Final line search alpha, max atom move = 1 1.24216e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69326 | 0.69326 | 0.69326 | 0.0 | 83.37 Neigh | 0.034167 | 0.034167 | 0.034167 | 0.0 | 4.11 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 3.10 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.12 Other | | 0.0771 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 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 : 1668960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668960 -329.63664 -329.63664 216.49638 -52.563644 30.131143 671.92163 -329.63664 0 1669000 -329.63912 -329.63912 5.3135337 -34.308066 18.538728 31.709939 -329.63912 0 1669100 -329.63919 -329.63919 -0.28101118 -0.35383032 -0.48915348 -4.9749672e-05 -329.63919 0 1669200 -329.63919 -329.63919 0.095639852 -0.53318227 0.83921271 -0.019110884 -329.63919 0 1669300 -329.63919 -329.63919 -0.10940062 0.080423938 -0.4485571 0.039931306 -329.63919 0 1669400 -329.63919 -329.63919 -0.221844 -0.16576961 -0.10450325 -0.39525913 -329.63919 0 1669500 -329.63919 -329.63919 -0.0092212589 -0.01052438 -0.0073663118 -0.0097730846 -329.63919 0 1669600 -329.63919 -329.63919 -0.00015681683 -0.00023835414 -0.00013138083 -0.00010071552 -329.63919 0 1669700 -329.63919 -329.63919 -8.5525752e-07 1.1054438e-06 -2.517939e-06 -1.1532774e-06 -329.63919 0 1669800 -329.63919 -329.63919 -4.1365064e-09 5.2427654e-11 -9.2684317e-09 -3.1935152e-09 -329.63919 0 1669830 -329.63919 -329.63919 -7.3872192e-09 -2.6570529e-08 2.0206969e-08 -1.5798097e-08 -329.63919 0 Loop time of 0.642117 on 1 procs for 870 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 = -329.636644436 -329.639189929 -329.639189929 Force two-norm initial, final = 0.865568 4.742e-11 Force max component initial, final = 0.834585 3.30124e-11 Final line search alpha, max atom move = 1 3.30124e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53849 | 0.53849 | 0.53849 | 0.0 | 83.86 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 3.53 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 3.09 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.12 Other | | 0.06019 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 67 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 : 1669830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669830 -329.60286 -329.60286 166.83599 -28.790265 25.680164 503.61806 -329.60286 0 1669900 -329.60427 -329.60427 9.6305329 17.547349 16.142839 -4.7985895 -329.60427 0 1670000 -329.6043 -329.6043 0.51222455 0.40742609 0.61457968 0.51466788 -329.6043 0 1670100 -329.6043 -329.6043 0.45268947 0.20481 0.79124782 0.3620106 -329.6043 0 1670200 -329.6043 -329.6043 0.085545587 0.15652325 0.21497249 -0.11485898 -329.6043 0 1670300 -329.6043 -329.6043 0.037793042 0.030232979 0.037950832 0.045195315 -329.6043 0 1670400 -329.6043 -329.6043 0.00083971125 0.00087448064 0.0040901878 -0.0024455347 -329.6043 0 1670500 -329.6043 -329.6043 0.00073849871 0.00068304354 0.00034354071 0.0011889119 -329.6043 0 1670600 -329.6043 -329.6043 -5.5627564e-08 -1.2857851e-07 -5.6396179e-08 1.8091994e-08 -329.6043 0 1670697 -329.6043 -329.6043 -5.7039106e-09 -3.768971e-09 -5.3272464e-09 -8.0155144e-09 -329.6043 0 Loop time of 0.684566 on 1 procs for 867 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 = -329.602855459 -329.604302351 -329.604302351 Force two-norm initial, final = 0.648167 1.89805e-11 Force max component initial, final = 0.625655 9.95753e-12 Final line search alpha, max atom move = 1 9.95753e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56883 | 0.56883 | 0.56883 | 0.0 | 83.09 Neigh | 0.032348 | 0.032348 | 0.032348 | 0.0 | 4.73 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 3.04 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.12 Other | | 0.06164 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670697 -329.5799 -329.5799 119.01167 2.2948683 18.212776 336.52738 -329.5799 0 1670700 -329.57999 -329.57999 140.33283 114.70893 108.28501 198.00456 -329.57999 0 1670800 -329.58056 -329.58056 -0.16041345 -1.8395345 0.60069875 0.75759538 -329.58056 0 1670900 -329.58056 -329.58056 -0.84812525 -0.28436502 -0.14534383 -2.1146669 -329.58056 0 1671000 -329.58056 -329.58056 -0.12070162 -0.069610994 -0.15674712 -0.13574676 -329.58056 0 1671100 -329.58056 -329.58056 0.0013736703 0.00663893 0.0053122374 -0.0078301565 -329.58056 0 1671200 -329.58056 -329.58056 0.0012650384 0.0023424694 -0.0010488547 0.0025015005 -329.58056 0 1671300 -329.58056 -329.58056 0.00040969776 0.00087519388 -0.00026521974 0.00061911914 -329.58056 0 1671400 -329.58056 -329.58056 2.1730982e-06 9.4295113e-05 -6.7383179e-05 -2.0392639e-05 -329.58056 0 1671500 -329.58056 -329.58056 3.812625e-08 -1.5689193e-08 8.9757722e-08 4.0310221e-08 -329.58056 0 1671506 -329.58056 -329.58056 6.0800297e-08 4.68571e-08 3.3960745e-08 1.0158305e-07 -329.58056 0 Loop time of 0.676291 on 1 procs for 809 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 = -329.579900262 -329.580562445 -329.580562445 Force two-norm initial, final = 0.432726 1.45992e-10 Force max component initial, final = 0.418137 1.26217e-10 Final line search alpha, max atom move = 1 1.26217e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 83.12 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 3.99 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 2.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.06761 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1671506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671506 -329.56864 -329.56864 63.229289 15.497349 8.7705738 165.41994 -329.56864 0 1671600 -329.56882 -329.56882 -1.2777228 -3.7649493 -2.813483 2.7452639 -329.56882 0 1671700 -329.56882 -329.56882 -0.25722485 -0.98572491 0.080249204 0.13380116 -329.56882 0 1671800 -329.56882 -329.56882 -0.36667231 -0.63544133 -0.45600723 -0.0085683726 -329.56882 0 1671900 -329.56882 -329.56882 0.2249933 0.80005636 0.47259623 -0.59767268 -329.56882 0 1672000 -329.56882 -329.56882 0.048382016 0.0027540955 0.038991747 0.1034002 -329.56882 0 1672100 -329.56882 -329.56882 0.02721842 0.041494865 0.023064803 0.017095592 -329.56882 0 1672200 -329.56882 -329.56882 0.0009662739 0.00012046748 0.00084341817 0.001934936 -329.56882 0 1672300 -329.56882 -329.56882 -8.799874e-07 -8.4620568e-07 -8.6344096e-07 -9.3031556e-07 -329.56882 0 1672400 -329.56882 -329.56882 2.7961093e-09 4.3096554e-09 4.4723405e-09 -3.9366791e-10 -329.56882 0 1672408 -329.56882 -329.56882 -1.80505e-08 -1.9072408e-08 -1.8288143e-08 -1.6790949e-08 -329.56882 0 Loop time of 0.652077 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56864426 -329.568817945 -329.568817945 Force two-norm initial, final = 0.214042 4.47703e-11 Force max component initial, final = 0.205558 2.37014e-11 Final line search alpha, max atom move = 1 2.37014e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55728 | 0.55728 | 0.55728 | 0.0 | 85.46 Neigh | 0.010598 | 0.010598 | 0.010598 | 0.0 | 1.63 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 3.04 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.13 Other | | 0.06335 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1672408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672408 -329.56954 -329.56954 -4.2522699 -0.37585596 -1.7284314 -10.652522 -329.56954 0 1672500 -329.56956 -329.56956 0.310088 0.338633 0.35578611 0.23584488 -329.56956 0 1672600 -329.56956 -329.56956 0.011184255 0.018460714 0.0054641596 0.0096278914 -329.56956 0 1672700 -329.56956 -329.56956 -1.4720712e-05 9.8331029e-06 -3.1276206e-05 -2.2719032e-05 -329.56956 0 1672800 -329.56956 -329.56956 -4.3091676e-08 -7.8992199e-08 -8.4215885e-07 7.9187602e-07 -329.56956 0 1672862 -329.56956 -329.56956 5.4114347e-09 6.560239e-09 3.7334275e-09 5.9406375e-09 -329.56956 0 Loop time of 0.327688 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 = -329.569544303 -329.569559145 -329.569559145 Force two-norm initial, final = 0.0209652 1.34716e-11 Force max component initial, final = 0.0132381 8.15249e-12 Final line search alpha, max atom move = 1 8.15249e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28091 | 0.28091 | 0.28091 | 0.0 | 85.73 Neigh | 0.0039558 | 0.0039558 | 0.0039558 | 0.0 | 1.21 Comm | 0.009933 | 0.009933 | 0.009933 | 0.0 | 3.03 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.12 Other | | 0.03241 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1672862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672862 -329.58256 -329.58256 -69.240894 -14.776822 -12.321194 -180.62467 -329.58256 0 1672900 -329.58276 -329.58276 -6.8950787 -2.7008403 -9.6458704 -8.3385252 -329.58276 0 1673000 -329.58277 -329.58277 -0.75911484 -0.31911286 -1.4933745 -0.46485714 -329.58277 0 1673100 -329.58277 -329.58277 -0.51746137 -0.92513579 -0.30745548 -0.31979284 -329.58277 0 1673200 -329.58277 -329.58277 -0.34869809 -0.66437631 -0.011962693 -0.36975527 -329.58277 0 1673300 -329.58277 -329.58277 0.07460113 0.097590219 0.016000974 0.1102122 -329.58277 0 1673400 -329.58277 -329.58277 0.0045464096 0.0040562401 0.0051070455 0.0044759434 -329.58277 0 1673424 -329.58277 -329.58277 0.0031398017 0.0028886627 0.0039403905 0.0025903518 -329.58277 0 Loop time of 0.508371 on 1 procs for 562 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.582557383 -329.582768357 -329.582768357 Force two-norm initial, final = 0.233547 7.44925e-06 Force max component initial, final = 0.224465 4.89646e-06 Final line search alpha, max atom move = 1 4.89646e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42478 | 0.42478 | 0.42478 | 0.0 | 83.56 Neigh | 0.013292 | 0.013292 | 0.013292 | 0.0 | 2.61 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.60 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.11 Other | | 0.05644 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673424 -329.60722 -329.60722 -119.31509 -0.33682118 -21.869583 -335.73887 -329.60722 0 1673500 -329.60792 -329.60792 -0.041081398 -0.031433531 0.87472581 -0.96653647 -329.60792 0 1673600 -329.60793 -329.60793 -0.56836203 0.1064766 -0.97516158 -0.83640111 -329.60793 0 1673700 -329.60793 -329.60793 -0.31749611 -0.25552768 -0.40751809 -0.28944254 -329.60793 0 1673800 -329.60793 -329.60793 -0.10945535 0.097880807 -0.45719322 0.030946366 -329.60793 0 1673900 -329.60793 -329.60793 0.0012384972 -0.055463866 -0.016534984 0.075714341 -329.60793 0 1674000 -329.60793 -329.60793 0.028407652 0.014799735 0.038297142 0.03212608 -329.60793 0 1674100 -329.60793 -329.60793 -0.00053824036 -0.0006244193 -0.00018260679 -0.00080769499 -329.60793 0 1674200 -329.60793 -329.60793 -5.5097633e-06 -5.5330101e-06 -5.0541382e-06 -5.9421415e-06 -329.60793 0 1674237 -329.60793 -329.60793 -5.3958588e-08 -5.1036576e-07 -7.81648e-07 1.130138e-06 -329.60793 0 Loop time of 0.684761 on 1 procs for 813 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 = -329.607216531 -329.60792616 -329.60792616 Force two-norm initial, final = 0.432076 1.84839e-09 Force max component initial, final = 0.417199 1.40435e-09 Final line search alpha, max atom move = 1 1.40435e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56483 | 0.56483 | 0.56483 | 0.0 | 82.49 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.77 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 4.52 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.06906 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1674237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674237 -329.64276 -329.64276 -160.50089 28.691492 -29.170956 -481.02321 -329.64276 0 1674300 -329.64421 -329.64421 -8.7777449 -15.511257 -27.458218 16.63624 -329.64421 0 1674400 -329.64423 -329.64423 1.6480506 0.36558047 1.3244559 3.2541155 -329.64423 0 1674500 -329.64423 -329.64423 0.72837174 0.35762256 -0.12949592 1.9569886 -329.64423 0 1674600 -329.64423 -329.64423 0.37850022 0.48571311 0.049457809 0.60032973 -329.64423 0 1674700 -329.64423 -329.64423 0.029993681 -0.0025225844 0.035916885 0.056586743 -329.64423 0 1674800 -329.64423 -329.64423 0.00013696655 0.0010228645 -0.0002363234 -0.00037564144 -329.64423 0 1674857 -329.64423 -329.64423 -0.00026397522 -0.00033463653 -0.00021051842 -0.00024677071 -329.64423 0 Loop time of 0.780028 on 1 procs for 620 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.642757628 -329.6442309 -329.6442309 Force two-norm initial, final = 0.619681 6.11714e-07 Force max component initial, final = 0.597665 4.15691e-07 Final line search alpha, max atom move = 1 4.15691e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54617 | 0.54617 | 0.54617 | 0.0 | 70.02 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 6.74 Comm | 0.015842 | 0.015842 | 0.015842 | 0.0 | 2.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.08 Other | | 0.1647 | | | 21.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 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 : 1674857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674857 -329.68858 -329.68858 -203.41471 47.794407 -33.02169 -625.01684 -329.68858 0 1674900 -329.69103 -329.69103 3.3625973 4.5079301 3.5316881 2.0481737 -329.69103 0 1675000 -329.69111 -329.69111 1.0050922 2.2460014 1.5776947 -0.80841933 -329.69111 0 1675100 -329.69111 -329.69111 0.055900633 0.54525408 -0.029401606 -0.34815057 -329.69111 0 1675200 -329.69111 -329.69111 -0.025456415 -0.068831482 -0.012488725 0.0049509631 -329.69111 0 1675300 -329.69111 -329.69111 0.024728198 0.095858047 0.11310935 -0.1347828 -329.69111 0 1675400 -329.69111 -329.69111 0.0025890014 0.0018278841 0.0030056917 0.0029334283 -329.69111 0 1675500 -329.69111 -329.69111 0.0002767955 0.00038174877 0.00021483774 0.00023379999 -329.69111 0 1675600 -329.69111 -329.69111 9.2369213e-08 -7.174456e-06 7.6748613e-06 -2.2329767e-07 -329.69111 0 1675700 -329.69111 -329.69111 3.2744488e-08 1.9954369e-08 3.8096782e-09 7.4469415e-08 -329.69111 0 1675800 -329.69111 -329.69111 -9.7361671e-09 -3.4607177e-08 -1.0326624e-08 1.57253e-08 -329.69111 0 1675847 -329.69111 -329.69111 6.5853987e-09 2.9555743e-09 4.0966886e-09 1.2703933e-08 -329.69111 0 Loop time of 0.887688 on 1 procs for 990 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 = -329.688580551 -329.6911084 -329.6911084 Force two-norm initial, final = 0.805372 3.08036e-11 Force max component initial, final = 0.776456 1.5783e-11 Final line search alpha, max atom move = 1 1.5783e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72704 | 0.72704 | 0.72704 | 0.0 | 81.90 Neigh | 0.032706 | 0.032706 | 0.032706 | 0.0 | 3.68 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 3.00 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.12 Other | | 0.1001 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675847 -329.74454 -329.74454 -251.33443 49.525665 -33.373354 -770.15561 -329.74454 0 1675900 -329.74834 -329.74834 5.1479521 1.0462003 7.3042104 7.0934456 -329.74834 0 1676000 -329.74845 -329.74845 -2.0456247 -3.92596 -2.2468724 0.035958413 -329.74845 0 1676100 -329.74845 -329.74845 -0.281688 -0.26821072 0.40476154 -0.98161481 -329.74845 0 1676200 -329.74845 -329.74845 0.060788821 1.3754817 -1.9488638 0.75574861 -329.74845 0 1676300 -329.74845 -329.74845 -0.10802003 0.15440767 -0.33876634 -0.13970142 -329.74845 0 1676400 -329.74845 -329.74845 -0.0082395285 0.010576743 -0.0025180261 -0.032777302 -329.74845 0 1676500 -329.74845 -329.74845 -0.013040411 -0.011972194 -0.015948008 -0.011201031 -329.74845 0 1676549 -329.74845 -329.74845 0.015400131 0.019940652 0.010846992 0.015412748 -329.74845 0 Loop time of 0.671317 on 1 procs for 702 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 = -329.744543532 -329.748449927 -329.748449927 Force two-norm initial, final = 0.990684 3.77455e-05 Force max component initial, final = 0.956574 2.47582e-05 Final line search alpha, max atom move = 1 2.47582e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55517 | 0.55517 | 0.55517 | 0.0 | 82.70 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 4.07 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.10 Other | | 0.06938 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1676549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676549 -329.81094 -329.81094 -303.09279 35.595704 -32.286068 -912.588 -329.81094 0 1676600 -329.81637 -329.81637 -3.4445729 26.026476 -53.422962 17.062768 -329.81637 0 1676700 -329.81654 -329.81654 -0.49996001 -0.77692196 0.50177247 -1.2247305 -329.81654 0 1676800 -329.81654 -329.81654 0.34270608 0.24579035 1.0117137 -0.22938581 -329.81654 0 1676900 -329.81654 -329.81654 0.63112983 0.710807 0.59248055 0.59010195 -329.81654 0 1677000 -329.81654 -329.81654 0.35678687 0.15388675 0.59072313 0.32575072 -329.81654 0 1677100 -329.81654 -329.81654 0.3760671 0.22257221 0.77577349 0.12985561 -329.81654 0 1677200 -329.81654 -329.81654 0.10206304 -0.10822572 0.18132372 0.23309111 -329.81654 0 1677300 -329.81654 -329.81654 -0.03920473 -0.033132995 0.019261585 -0.10374278 -329.81654 0 1677400 -329.81654 -329.81654 -0.00030142411 -0.0018162417 -0.00114847 0.0020604394 -329.81654 0 1677500 -329.81654 -329.81654 -1.4385538e-06 4.9010837e-06 -8.9564425e-06 -2.6030263e-07 -329.81654 0 1677600 -329.81654 -329.81654 -1.3330847e-06 2.8422695e-07 -2.8822229e-06 -1.4012581e-06 -329.81654 0 1677700 -329.81654 -329.81654 1.269738e-08 8.5107602e-09 1.6751522e-08 1.2829858e-08 -329.81654 0 1677748 -329.81654 -329.81654 3.3505652e-09 4.6424072e-09 1.8718257e-10 5.2221058e-09 -329.81654 0 Loop time of 0.948163 on 1 procs for 1199 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 = -329.810938675 -329.816540242 -329.816540242 Force two-norm initial, final = 1.17168 1.07427e-11 Force max component initial, final = 1.13321 6.48533e-12 Final line search alpha, max atom move = 1 6.48533e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78384 | 0.78384 | 0.78384 | 0.0 | 82.67 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 4.34 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 3.15 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.13 Other | | 0.09183 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 103 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 : 1677748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677748 -329.88828 -329.88828 -355.29504 7.9169811 -32.331847 -1041.4703 -329.88828 0 1677800 -329.89552 -329.89552 6.4862945 8.3057326 9.1061866 2.0469643 -329.89552 0 1677900 -329.89578 -329.89578 0.82044367 1.9471143 -0.23970702 0.75392378 -329.89578 0 1678000 -329.89578 -329.89578 -0.86648713 -3.3922796 -1.300091 2.0929092 -329.89578 0 1678100 -329.89578 -329.89578 -0.011935118 0.041449017 0.059557006 -0.13681138 -329.89578 0 1678200 -329.89578 -329.89578 0.0053769296 0.003235187 0.0090356176 0.0038599842 -329.89578 0 1678300 -329.89578 -329.89578 0.00037233592 0.00030555944 0.00037211243 0.00043933589 -329.89578 0 1678400 -329.89578 -329.89578 1.7438919e-07 1.1281252e-06 6.321059e-07 -1.2370635e-06 -329.89578 0 1678500 -329.89578 -329.89578 -7.890782e-09 -3.801468e-08 -3.8888667e-08 5.3231002e-08 -329.89578 0 1678511 -329.89578 -329.89578 -1.3309717e-09 2.645181e-09 2.3633904e-09 -9.0014867e-09 -329.89578 0 Loop time of 0.831582 on 1 procs for 763 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 = -329.888275368 -329.895784133 -329.895784133 Force two-norm initial, final = 1.33621 2.44429e-11 Force max component initial, final = 1.29287 1.11759e-11 Final line search alpha, max atom move = 1 1.11759e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67735 | 0.67735 | 0.67735 | 0.0 | 81.45 Neigh | 0.046319 | 0.046319 | 0.046319 | 0.0 | 5.57 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 2.49 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.09 Other | | 0.08631 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678511 -329.97669 -329.97669 -399.36277 -26.179729 -32.065399 -1139.8432 -329.97669 0 1678600 -329.98597 -329.98597 -2.9264996 -21.867292 24.08528 -10.997487 -329.98597 0 1678700 -329.98605 -329.98605 0.77659801 1.4723231 0.2829412 0.57452968 -329.98605 0 1678800 -329.98605 -329.98605 0.94838219 1.0377913 -0.25304434 2.0603996 -329.98605 0 1678900 -329.98605 -329.98605 0.65090916 0.74274316 0.34520188 0.86478244 -329.98605 0 1679000 -329.98605 -329.98605 -0.27986964 -0.47486141 -0.55840021 0.19365269 -329.98605 0 1679100 -329.98605 -329.98605 -0.21165411 -0.38318373 0.059570527 -0.31134914 -329.98605 0 1679200 -329.98605 -329.98605 0.06268056 0.15799719 -0.097272664 0.12731716 -329.98605 0 1679300 -329.98605 -329.98605 0.056959594 0.04289359 0.068650252 0.059334939 -329.98605 0 1679354 -329.98605 -329.98605 -0.0014483708 -0.0013319661 -0.0015068397 -0.0015063067 -329.98605 0 Loop time of 0.76298 on 1 procs for 843 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 = -329.976686504 -329.986051576 -329.986051576 Force two-norm initial, final = 1.46391 3.2423e-06 Force max component initial, final = 1.41451 1.86958e-06 Final line search alpha, max atom move = 1 1.86958e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62128 | 0.62128 | 0.62128 | 0.0 | 81.43 Neigh | 0.040294 | 0.040294 | 0.040294 | 0.0 | 5.28 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.83 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.11 Other | | 0.07885 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1679354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679354 -330.07482 -330.07482 -424.24787 -54.699183 -24.148888 -1193.8955 -330.07482 0 1679400 -330.08538 -330.08538 22.647102 82.342168 25.535615 -39.936475 -330.08538 0 1679500 -330.08564 -330.08564 -1.3750124 1.0324713 -5.3288927 0.17138425 -330.08564 0 1679600 -330.08564 -330.08564 0.83652509 1.0824957 -0.56397116 1.9910507 -330.08564 0 1679700 -330.08565 -330.08565 0.86686252 0.39705828 1.5481485 0.65538076 -330.08565 0 1679800 -330.08565 -330.08565 -0.11149966 -0.24449166 0.06397734 -0.15398465 -330.08565 0 1679900 -330.08565 -330.08565 -0.19336161 -0.46776997 0.0080892742 -0.12040412 -330.08565 0 1680000 -330.08565 -330.08565 -0.019793376 0.083058542 0.040281888 -0.18272056 -330.08565 0 1680100 -330.08565 -330.08565 0.0039254761 -0.089031772 0.002088728 0.098719472 -330.08565 0 1680200 -330.08565 -330.08565 -7.2970076e-05 -0.00054067071 0.0001827845 0.00013897598 -330.08565 0 1680300 -330.08565 -330.08565 6.5574361e-06 2.9923897e-05 2.0225523e-05 -3.0477112e-05 -330.08565 0 1680400 -330.08565 -330.08565 -1.8519021e-06 -1.6398616e-06 -1.96934e-06 -1.9465047e-06 -330.08565 0 1680500 -330.08565 -330.08565 3.7855216e-08 -1.0207192e-08 4.2521361e-08 8.1251478e-08 -330.08565 0 1680537 -330.08565 -330.08565 -3.8192579e-09 -5.9394426e-10 -4.1844484e-09 -6.6793811e-09 -330.08565 0 Loop time of 0.862722 on 1 procs for 1183 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.074820385 -330.085645916 -330.085645916 Force two-norm initial, final = 1.53649 1.1777e-11 Force max component initial, final = 1.48103 8.2874e-12 Final line search alpha, max atom move = 1 8.2874e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71517 | 0.71517 | 0.71517 | 0.0 | 82.90 Neigh | 0.037461 | 0.037461 | 0.037461 | 0.0 | 4.34 Comm | 0.027164 | 0.027164 | 0.027164 | 0.0 | 3.15 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.03 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.12 Other | | 0.08164 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680537 -330.17891 -330.17891 -425.1835 -74.812992 -1.99728 -1198.7402 -330.17891 0 1680600 -330.1904 -330.1904 21.027375 14.864864 12.231196 35.986065 -330.1904 0 1680700 -330.19052 -330.19052 -0.57887945 1.2576125 0.032103423 -3.0263543 -330.19052 0 1680800 -330.19052 -330.19052 1.3674913 0.98677888 1.5189007 1.5967943 -330.19052 0 1680900 -330.19052 -330.19052 0.0033903543 -0.01515195 -0.0084371181 0.033760131 -330.19052 0 1681000 -330.19052 -330.19052 0.00029045395 0.0001212235 0.00042470899 0.00032542935 -330.19052 0 1681100 -330.19052 -330.19052 1.2644471e-05 2.2121148e-05 1.8507124e-05 -2.6948581e-06 -330.19052 0 1681172 -330.19052 -330.19052 2.8797619e-08 -7.448129e-07 2.6032087e-07 5.7088489e-07 -330.19052 0 Loop time of 0.537754 on 1 procs for 635 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 = -330.1789125 -330.190519553 -330.190519553 Force two-norm initial, final = 1.54633 1.43736e-09 Force max component initial, final = 1.48648 9.2306e-10 Final line search alpha, max atom move = 1 9.2306e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44509 | 0.44509 | 0.44509 | 0.0 | 82.77 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 6.25 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 2.87 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04296 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1681172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681172 -330.28283 -330.28283 -405.25259 -97.998219 32.68457 -1150.4441 -330.28283 0 1681200 -330.29383 -330.29383 -96.06407 -68.641221 -82.431223 -137.11977 -330.29383 0 1681300 -330.29429 -330.29429 4.5202642 6.4081639 4.7009741 2.4516546 -330.29429 0 1681400 -330.29431 -330.29431 0.61088154 0.32530353 1.268028 0.23931311 -330.29431 0 1681500 -330.29431 -330.29431 0.19910593 0.20437574 0.22879204 0.16415001 -330.29431 0 1681600 -330.29431 -330.29431 0.026959493 -0.10449657 0.33211994 -0.14674489 -330.29431 0 1681700 -330.29431 -330.29431 0.0094542861 0.0089178246 -0.00264793 0.022092964 -330.29431 0 1681784 -330.29431 -330.29431 0.0149164 0.029783909 0.012288878 0.0026764139 -330.29431 0 Loop time of 0.505995 on 1 procs for 612 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 = -330.282827597 -330.294310928 -330.294310928 Force two-norm initial, final = 1.48923 4.28317e-05 Force max component initial, final = 1.42607 3.68995e-05 Final line search alpha, max atom move = 1 3.68995e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38033 | 0.38033 | 0.38033 | 0.0 | 75.16 Neigh | 0.066122 | 0.066122 | 0.066122 | 0.0 | 13.07 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.19 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.11 Other | | 0.04276 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681784 -330.37884 -330.37884 -365.93326 -133.99538 72.748753 -1036.5531 -330.37884 0 1681800 -330.38815 -330.38815 -393.45866 -298.0403 -415.69448 -466.6412 -330.38815 0 1681900 -330.38897 -330.38897 26.31525 24.16599 54.469728 0.31003291 -330.38897 0 1682000 -330.38904 -330.38904 -0.36443664 -0.1961783 -0.48467186 -0.41245977 -330.38904 0 1682100 -330.38904 -330.38904 0.1828634 -0.35312625 0.5561429 0.34557356 -330.38904 0 1682200 -330.38904 -330.38904 -0.011641397 -0.31167784 0.32322462 -0.046470964 -330.38904 0 1682300 -330.38904 -330.38904 0.0024767859 -0.0054208648 0.0030533435 0.0097978791 -330.38904 0 1682400 -330.38904 -330.38904 4.1201067e-05 -6.4571189e-07 -4.5971348e-05 0.00017022026 -330.38904 0 1682500 -330.38904 -330.38904 3.131029e-08 -1.289438e-05 9.5123258e-06 3.4759851e-06 -330.38904 0 1682600 -330.38904 -330.38904 -2.091162e-08 -1.2627203e-08 -2.091176e-08 -2.9195897e-08 -330.38904 0 1682666 -330.38904 -330.38904 8.7535791e-09 9.6993079e-09 1.5732912e-08 8.2851782e-10 -330.38904 0 Loop time of 0.64122 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378843384 -330.389037792 -330.389037792 Force two-norm initial, final = 1.35211 2.66495e-11 Force max component initial, final = 1.28446 1.94871e-11 Final line search alpha, max atom move = 1 1.94871e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52049 | 0.52049 | 0.52049 | 0.0 | 81.17 Neigh | 0.039479 | 0.039479 | 0.039479 | 0.0 | 6.16 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 3.27 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.05935 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 111 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 : 1682666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682666 -330.45865 -330.45865 -297.18357 -172.73848 113.70862 -832.52085 -330.45865 0 1682700 -330.4658 -330.4658 4.9385492 10.33118 5.5440834 -1.0596157 -330.4658 0 1682800 -330.46612 -330.46612 -2.3804663 -7.3841637 0.42851463 -0.18574968 -330.46612 0 1682900 -330.46612 -330.46612 0.67740139 0.49356026 1.1439321 0.39471183 -330.46612 0 1683000 -330.46612 -330.46612 0.10099628 0.039650836 0.078817696 0.18452031 -330.46612 0 1683100 -330.46612 -330.46612 -0.016538325 -0.077149405 -0.021309886 0.048844317 -330.46612 0 1683200 -330.46612 -330.46612 0.0080084978 0.010152924 0.078428523 -0.064555954 -330.46612 0 1683300 -330.46612 -330.46612 0.0017569455 -0.0054959142 0.0019645429 0.0088022077 -330.46612 0 1683400 -330.46612 -330.46612 -0.0019366219 -0.0020322561 -0.0020118742 -0.0017657354 -330.46612 0 1683490 -330.46612 -330.46612 -5.7837757e-07 -1.9286485e-08 -6.9266124e-07 -1.023185e-06 -330.46612 0 Loop time of 0.722215 on 1 procs for 824 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458646081 -330.466121152 -330.466121152 Force two-norm initial, final = 1.1072 1.25139e-08 Force max component initial, final = 1.03133 3.17185e-09 Final line search alpha, max atom move = 1 3.17185e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60605 | 0.60605 | 0.60605 | 0.0 | 83.92 Neigh | 0.036709 | 0.036709 | 0.036709 | 0.0 | 5.08 Comm | 0.020274 | 0.020274 | 0.020274 | 0.0 | 2.81 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.05819 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683490 -330.51487 -330.51487 -184.01689 -186.39216 154.05319 -519.71171 -330.51487 0 1683500 -330.51758 -330.51758 48.676236 75.190626 -107.16886 178.00694 -330.51758 0 1683600 -330.5184 -330.5184 -7.5172024 -15.931885 12.468494 -19.088216 -330.5184 0 1683700 -330.5184 -330.5184 -0.036761235 0.84919271 0.57241434 -1.5318908 -330.5184 0 1683800 -330.5184 -330.5184 0.093095892 1.913439 -1.0660697 -0.56808165 -330.5184 0 1683900 -330.5184 -330.5184 0.00064972613 -0.002446062 0.0028102613 0.0015849791 -330.5184 0 1684000 -330.5184 -330.5184 -1.0171015e-05 -4.8810315e-05 -4.8676728e-05 6.6973998e-05 -330.5184 0 1684044 -330.5184 -330.5184 -1.4618491e-05 -2.7364016e-05 -1.0509708e-05 -5.9817489e-06 -330.5184 0 Loop time of 0.439276 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 = -330.514873426 -330.518404939 -330.518404939 Force two-norm initial, final = 0.738016 3.90532e-08 Force max component initial, final = 0.643656 3.38865e-08 Final line search alpha, max atom move = 1 3.38865e-08 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35691 | 0.35691 | 0.35691 | 0.0 | 81.25 Neigh | 0.025041 | 0.025041 | 0.025041 | 0.0 | 5.70 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 3.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.13 Other | | 0.04214 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1684044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684044 -330.54369 -330.54369 -64.861477 -183.71843 188.88634 -199.75234 -330.54369 0 1684100 -330.54433 -330.54433 5.6497789 -20.888832 24.68034 13.157829 -330.54433 0 1684200 -330.54435 -330.54435 1.7345076 1.8955654 1.4594472 1.8485102 -330.54435 0 1684300 -330.54435 -330.54435 0.9047996 1.2463019 0.87888008 0.58921681 -330.54435 0 1684400 -330.54435 -330.54435 1.068152 1.2797395 0.99247185 0.93224459 -330.54435 0 1684500 -330.54435 -330.54435 -0.60838458 -0.78848188 -0.0659264 -0.97074545 -330.54435 0 1684600 -330.54435 -330.54435 -0.4109098 -0.60581994 -0.10652272 -0.52038673 -330.54435 0 1684700 -330.54435 -330.54435 -0.35002158 -0.76384326 0.053533364 -0.33975483 -330.54435 0 1684800 -330.54435 -330.54435 0.033628401 0.022547601 -0.03435265 0.11269025 -330.54435 0 1684900 -330.54435 -330.54435 0.00010219448 -0.00081244605 0.00069301004 0.00042601943 -330.54435 0 1685000 -330.54435 -330.54435 1.4313218e-05 -9.5175032e-06 2.1866405e-05 3.0590753e-05 -330.54435 0 1685100 -330.54435 -330.54435 3.1429299e-08 2.0257179e-08 4.3477733e-08 3.0552983e-08 -330.54435 0 1685185 -330.54435 -330.54435 1.9386239e-08 1.4923828e-09 3.0832942e-08 2.5833391e-08 -330.54435 0 Loop time of 0.915384 on 1 procs for 1141 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 = -330.543694287 -330.544352903 -330.544352903 Force two-norm initial, final = 0.417908 5.07391e-11 Force max component initial, final = 0.247347 3.81656e-11 Final line search alpha, max atom move = 1 3.81656e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78515 | 0.78515 | 0.78515 | 0.0 | 85.77 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 2.70 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 2.81 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.11 Other | | 0.07855 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 71 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 : 1685185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685185 -330.54714 -330.54714 -4.1474426 -207.47333 210.19317 -15.162173 -330.54714 0 1685200 -330.54724 -330.54724 -0.56886716 -2.0402796 1.3782944 -1.0446164 -330.54724 0 1685300 -330.54724 -330.54724 -0.49019626 -0.80959616 -0.65379787 -0.0071947597 -330.54724 0 1685400 -330.54724 -330.54724 -0.083544775 -0.13231997 -0.1130538 -0.0052605554 -330.54724 0 1685500 -330.54724 -330.54724 -0.005827221 -0.013703107 -0.0061439719 0.0023654158 -330.54724 0 1685523 -330.54724 -330.54724 0.022718433 -0.0013784509 0.020064284 0.049469466 -330.54724 0 Loop time of 0.2529 on 1 procs for 338 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 = -330.547144053 -330.547242552 -330.547242552 Force two-norm initial, final = 0.366601 6.65309e-05 Force max component initial, final = 0.260259 6.1253e-05 Final line search alpha, max atom move = 1 6.1253e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2167 | 0.2167 | 0.2167 | 0.0 | 85.69 Neigh | 0.002521 | 0.002521 | 0.002521 | 0.0 | 1.00 Comm | 0.0078096 | 0.0078096 | 0.0078096 | 0.0 | 3.09 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.13 Other | | 0.02545 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1685523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685523 -330.531 -330.531 46.330639 -224.99248 226.45772 137.52668 -330.531 0 1685600 -330.53133 -330.53133 0.96611406 -0.20979535 2.2689846 0.83915296 -330.53133 0 1685700 -330.53133 -330.53133 -0.82927235 -0.89367505 -0.68103838 -0.91310362 -330.53133 0 1685800 -330.53133 -330.53133 0.11413597 0.064984757 0.16869433 0.10872883 -330.53133 0 1685900 -330.53133 -330.53133 0.00056245369 0.0025263204 -0.0014461231 0.00060716379 -330.53133 0 1686000 -330.53133 -330.53133 1.9897788e-06 1.300428e-06 1.3190625e-06 3.3498459e-06 -330.53133 0 1686038 -330.53133 -330.53133 -5.7266936e-08 -4.7310054e-08 -8.7857057e-08 -3.6633696e-08 -330.53133 0 Loop time of 0.399435 on 1 procs for 515 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.531004833 -330.53132832 -330.53132832 Force two-norm initial, final = 0.434163 1.57875e-10 Force max component initial, final = 0.280396 1.08758e-10 Final line search alpha, max atom move = 1 1.08758e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33211 | 0.33211 | 0.33211 | 0.0 | 83.14 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 3.82 Comm | 0.012823 | 0.012823 | 0.012823 | 0.0 | 3.21 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.12 Other | | 0.03868 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1686038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686038 -330.54364 -330.54364 -34.271859 -6.2677276 6.4593411 -103.00719 -330.54364 0 1686100 -330.54378 -330.54378 -0.90165317 -1.526768 -0.51483523 -0.66335633 -330.54378 0 1686200 -330.54378 -330.54378 -0.32060858 -0.11025668 -0.74642513 -0.10514395 -330.54378 0 1686300 -330.54378 -330.54378 0.00050943385 0.064449862 -0.022538545 -0.040383016 -330.54378 0 1686400 -330.54378 -330.54378 -0.017597985 -0.024464733 -0.028467348 0.00013812526 -330.54378 0 1686500 -330.54378 -330.54378 -0.0058122915 -0.0037396415 0.0013504476 -0.015047681 -330.54378 0 1686565 -330.54378 -330.54378 0.0048013644 0.0076233387 0.017648911 -0.010868156 -330.54378 0 Loop time of 0.374657 on 1 procs for 527 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 = -330.543636116 -330.543779529 -330.543779529 Force two-norm initial, final = 0.134394 2.78956e-05 Force max component initial, final = 0.127547 2.18518e-05 Final line search alpha, max atom move = 1 2.18518e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31615 | 0.31615 | 0.31615 | 0.0 | 84.38 Neigh | 0.01045 | 0.01045 | 0.01045 | 0.0 | 2.79 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.11 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03586 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1686565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686565 -330.51579 -330.51579 57.65096 -234.70371 219.23344 188.42315 -330.51579 0 1686600 -330.5163 -330.5163 1.8615314 29.158114 -2.2131628 -21.360357 -330.5163 0 1686700 -330.51632 -330.51632 0.17070771 -0.51679699 -0.54176884 1.570689 -330.51632 0 1686800 -330.51632 -330.51632 0.04838931 0.15154792 0.029630621 -0.03601061 -330.51632 0 1686900 -330.51632 -330.51632 0.039185329 -0.0022609014 0.23327706 -0.11346017 -330.51632 0 1687000 -330.51632 -330.51632 -0.0028245784 -0.012217174 -0.0083570895 0.012100528 -330.51632 0 1687100 -330.51632 -330.51632 -2.6748163e-05 -2.9172636e-05 -2.9754765e-05 -2.1317087e-05 -330.51632 0 1687124 -330.51632 -330.51632 -7.4002877e-06 1.1214358e-05 -6.5023251e-06 -2.6912896e-05 -330.51632 0 Loop time of 0.559466 on 1 procs for 559 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51579188 -330.516320394 -330.516320394 Force two-norm initial, final = 0.467453 3.78022e-08 Force max component initial, final = 0.290608 3.33201e-08 Final line search alpha, max atom move = 1 3.33201e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49608 | 0.49608 | 0.49608 | 0.0 | 88.67 Neigh | 0.011649 | 0.011649 | 0.011649 | 0.0 | 2.08 Comm | 0.012591 | 0.012591 | 0.012591 | 0.0 | 2.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.03853 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1687124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687124 -330.48019 -330.48019 83.986555 -219.75674 209.72997 261.98643 -330.48019 0 1687200 -330.48103 -330.48103 -2.1118905 3.5190428 -7.9888451 -1.8658693 -330.48103 0 1687300 -330.48104 -330.48104 -0.1850629 -0.468476 -0.079663784 -0.007048922 -330.48104 0 1687400 -330.48104 -330.48104 -0.036437111 -0.031072875 -0.041640093 -0.036598365 -330.48104 0 1687500 -330.48104 -330.48104 0.030864896 0.12324121 -0.035201408 0.0045548899 -330.48104 0 1687600 -330.48104 -330.48104 8.2310505e-05 0.0005361199 -0.00046527368 0.00017608529 -330.48104 0 1687637 -330.48104 -330.48104 -2.111967e-07 -8.5467472e-07 8.691942e-07 -6.4810958e-07 -330.48104 0 Loop time of 0.389272 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480193282 -330.481040832 -330.481040832 Force two-norm initial, final = 0.507715 8.91354e-09 Force max component initial, final = 0.324405 1.58792e-09 Final line search alpha, max atom move = 1 1.58792e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3216 | 0.3216 | 0.3216 | 0.0 | 82.62 Neigh | 0.018019 | 0.018019 | 0.018019 | 0.0 | 4.63 Comm | 0.01234 | 0.01234 | 0.01234 | 0.0 | 3.17 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.13 Other | | 0.03671 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1687637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687637 -330.44238 -330.44238 95.029952 -184.64676 185.61855 284.11807 -330.44238 0 1687700 -330.44329 -330.44329 -3.7665355 -5.1227222 -7.3924315 1.2155471 -330.44329 0 1687800 -330.4433 -330.4433 -0.070278259 -0.057716711 -0.13015183 -0.022966235 -330.4433 0 1687900 -330.4433 -330.4433 -0.22826764 -0.14395756 -0.39425144 -0.14659391 -330.4433 0 1688000 -330.4433 -330.4433 -0.00030400095 0.00074225643 0.00066589469 -0.002320154 -330.4433 0 1688100 -330.4433 -330.4433 -3.5517392e-08 2.5031719e-08 4.1056762e-08 -1.7264066e-07 -330.4433 0 1688169 -330.4433 -330.4433 2.7178843e-08 5.9588727e-08 -6.6461298e-08 8.8409101e-08 -330.4433 0 Loop time of 0.795857 on 1 procs for 532 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442382972 -330.443299669 -330.443299669 Force two-norm initial, final = 0.491707 1.68074e-10 Force max component initial, final = 0.351834 1.09468e-10 Final line search alpha, max atom move = 1 1.09468e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68074 | 0.68074 | 0.68074 | 0.0 | 85.54 Neigh | 0.030552 | 0.030552 | 0.030552 | 0.0 | 3.84 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 5.64 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.07 Other | | 0.03906 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1688169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688169 -330.40708 -330.40708 95.832094 -122.47684 150.33876 259.63436 -330.40708 0 1688200 -330.40779 -330.40779 13.605284 9.2158432 18.394242 13.205766 -330.40779 0 1688300 -330.40783 -330.40783 -0.7856803 -0.51699589 -0.743304 -1.096741 -330.40783 0 1688400 -330.40783 -330.40783 -0.71761922 -0.6592136 -0.25990094 -1.2337431 -330.40783 0 1688500 -330.40783 -330.40783 -0.87140451 -1.0759262 -1.470059 -0.068228397 -330.40783 0 1688600 -330.40783 -330.40783 0.03130076 -0.063427951 0.013185941 0.14414429 -330.40783 0 1688700 -330.40783 -330.40783 0.0052759694 0.0022516816 0.0075263034 0.006049923 -330.40783 0 1688800 -330.40783 -330.40783 0.00050618384 0.00064041107 0.00066783224 0.00021030821 -330.40783 0 1688900 -330.40783 -330.40783 9.6368082e-07 6.1875626e-05 -6.593656e-05 6.9519761e-06 -330.40783 0 1689000 -330.40783 -330.40783 1.3379316e-08 1.0511179e-08 -3.0200592e-09 3.2646829e-08 -330.40783 0 1689030 -330.40783 -330.40783 -3.732216e-09 -1.4807703e-09 -5.2533624e-09 -4.4625152e-09 -330.40783 0 Loop time of 1.16386 on 1 procs for 861 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407084946 -330.407833977 -330.407833977 Force two-norm initial, final = 0.414741 9.18481e-12 Force max component initial, final = 0.321539 6.50586e-12 Final line search alpha, max atom move = 1 6.50586e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 88.39 Neigh | 0.018981 | 0.018981 | 0.018981 | 0.0 | 1.63 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 1.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.07 Other | | 0.09416 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1689030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689030 -330.37826 -330.37826 90.679197 -40.346445 109.15372 203.23031 -330.37826 0 1689100 -330.37873 -330.37873 -2.945939 -5.5530292 1.2345471 -4.5193348 -330.37873 0 1689200 -330.37874 -330.37874 0.038431561 -0.10156731 -0.0017502139 0.21861221 -330.37874 0 1689300 -330.37874 -330.37874 -0.0552696 -0.080309197 -0.024238772 -0.061260832 -330.37874 0 1689400 -330.37874 -330.37874 -0.062000942 -0.063483744 -0.064768711 -0.057750371 -330.37874 0 1689500 -330.37874 -330.37874 1.7980259e-05 1.5549792e-05 -2.9611426e-05 6.8002411e-05 -330.37874 0 1689544 -330.37874 -330.37874 8.9610267e-05 8.898568e-05 8.7700121e-05 9.2145e-05 -330.37874 0 Loop time of 0.422601 on 1 procs for 514 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 = -330.378263534 -330.378736574 -330.378736574 Force two-norm initial, final = 0.302088 2.18537e-07 Force max component initial, final = 0.251706 1.1412e-07 Final line search alpha, max atom move = 1 1.1412e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34556 | 0.34556 | 0.34556 | 0.0 | 81.77 Neigh | 0.021035 | 0.021035 | 0.021035 | 0.0 | 4.98 Comm | 0.013853 | 0.013853 | 0.013853 | 0.0 | 3.28 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.12 Other | | 0.04152 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1689544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689544 -330.35894 -330.35894 66.257147 16.282304 62.596083 119.89305 -330.35894 0 1689600 -330.35913 -330.35913 -0.35618238 0.7699025 -1.0713065 -0.76714309 -330.35913 0 1689700 -330.35913 -330.35913 0.10829503 0.26439866 0.54154319 -0.48105677 -330.35913 0 1689800 -330.35913 -330.35913 -0.0015109648 0.03838421 -0.026702359 -0.016214746 -330.35913 0 1689900 -330.35913 -330.35913 0.00081538833 0.00068980092 0.00051414563 0.0012422184 -330.35913 0 1690000 -330.35913 -330.35913 1.4762243e-07 8.4745602e-08 1.7077849e-07 1.8734321e-07 -330.35913 0 1690010 -330.35913 -330.35913 1.3689634e-08 2.2866914e-08 3.3193662e-09 1.4882623e-08 -330.35913 0 Loop time of 0.617794 on 1 procs for 466 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358942093 -330.359134864 -330.359134864 Force two-norm initial, final = 0.177426 5.23702e-11 Force max component initial, final = 0.148502 2.8325e-11 Final line search alpha, max atom move = 1 2.8325e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51693 | 0.51693 | 0.51693 | 0.0 | 83.67 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 4.37 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 1.81 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.07 Other | | 0.06217 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1690010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690010 -330.35065 -330.35065 10.570188 9.3819318 9.956677 12.371956 -330.35065 0 1690100 -330.35067 -330.35067 0.46781219 0.39677432 0.053086809 0.95357545 -330.35067 0 1690200 -330.35067 -330.35067 0.62722809 0.84392417 0.51707774 0.52068236 -330.35067 0 1690300 -330.35067 -330.35067 0.24134936 0.3759752 -0.031308795 0.37938169 -330.35067 0 1690400 -330.35067 -330.35067 -0.19955262 0.13374483 -0.45468551 -0.27771719 -330.35067 0 1690500 -330.35067 -330.35067 -0.016036976 0.051186666 -0.055818495 -0.043479098 -330.35067 0 1690600 -330.35067 -330.35067 -4.4498176e-06 0.00013947891 -0.00028250238 0.00012967402 -330.35067 0 1690700 -330.35067 -330.35067 1.3582952e-05 1.5750983e-05 5.2108263e-06 1.9787048e-05 -330.35067 0 1690800 -330.35067 -330.35067 -1.0520816e-08 -6.8753868e-09 -3.1273736e-08 6.586673e-09 -330.35067 0 1690849 -330.35067 -330.35067 -8.4128462e-09 -7.9161824e-09 -1.2060745e-08 -5.2616114e-09 -330.35067 0 Loop time of 0.628391 on 1 procs for 839 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350651109 -330.350672914 -330.350672914 Force two-norm initial, final = 0.0298455 2.05821e-11 Force max component initial, final = 0.0153251 1.49398e-11 Final line search alpha, max atom move = 1 1.49398e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53748 | 0.53748 | 0.53748 | 0.0 | 85.53 Neigh | 0.0051391 | 0.0051391 | 0.0051391 | 0.0 | 0.82 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 2.86 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.06683 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 16 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 : 1690849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690849 -330.35369 -330.35369 -58.852609 -29.051166 -44.482228 -103.02443 -330.35369 0 1690900 -330.35377 -330.35377 -2.1114436 -3.7539563 2.2420001 -4.8223746 -330.35377 0 1691000 -330.35377 -330.35377 0.20579243 -0.98696547 0.7172029 0.88713987 -330.35377 0 1691100 -330.35377 -330.35377 0.066120566 -0.32161949 0.50427777 0.015703418 -330.35377 0 1691200 -330.35377 -330.35377 -0.018235147 -0.036435981 -0.0036526646 -0.014616796 -330.35377 0 1691300 -330.35377 -330.35377 3.0391431e-05 -0.00057948282 0.00099952597 -0.00032886885 -330.35377 0 1691400 -330.35377 -330.35377 1.1621096e-07 4.5520319e-08 5.9242002e-07 -2.8930747e-07 -330.35377 0 1691471 -330.35377 -330.35377 1.0350632e-08 1.208978e-08 7.6610803e-09 1.1301034e-08 -330.35377 0 Loop time of 0.596211 on 1 procs for 622 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353692865 -330.353771767 -330.353771767 Force two-norm initial, final = 0.146575 2.55543e-11 Force max component initial, final = 0.127617 1.49751e-11 Final line search alpha, max atom move = 1 1.49751e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.516 | 0.516 | 0.516 | 0.0 | 86.55 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 4.02 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 2.27 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.09 Other | | 0.04205 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1691471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691471 -330.36771 -330.36771 -110.24321 -30.951538 -94.33794 -205.44014 -330.36771 0 1691500 -330.36801 -330.36801 -0.64702729 -10.696711 14.458186 -5.702557 -330.36801 0 1691600 -330.36805 -330.36805 -1.2036452 0.37868617 -1.3042582 -2.6853636 -330.36805 0 1691700 -330.36805 -330.36805 0.32194717 0.15468647 0.19404108 0.61711396 -330.36805 0 1691800 -330.36805 -330.36805 0.18320636 0.25934339 0.26686451 0.023411174 -330.36805 0 1691900 -330.36805 -330.36805 -0.022527697 -0.0091953548 -0.020542893 -0.037844844 -330.36805 0 1692000 -330.36805 -330.36805 -0.00093425955 0.00017846463 -0.00077624665 -0.0022049966 -330.36805 0 1692100 -330.36805 -330.36805 -6.1783592e-05 -8.5603228e-05 -2.0144725e-05 -7.9602824e-05 -330.36805 0 1692115 -330.36805 -330.36805 5.0325241e-06 1.0300431e-05 6.4948355e-06 -1.6976948e-06 -330.36805 0 Loop time of 0.529064 on 1 procs for 644 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 = -330.367706571 -330.368053599 -330.368053599 Force two-norm initial, final = 0.289841 1.04819e-07 Force max component initial, final = 0.254467 2.22207e-08 Final line search alpha, max atom move = 1 2.22207e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43597 | 0.43597 | 0.43597 | 0.0 | 82.40 Neigh | 0.0246 | 0.0246 | 0.0246 | 0.0 | 4.65 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 3.17 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.05095 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1692115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692115 -330.39122 -330.39122 -132.48516 25.850721 -137.29765 -286.00855 -330.39122 0 1692200 -330.39192 -330.39192 -18.721935 -17.534809 -17.879758 -20.75124 -330.39192 0 1692300 -330.39193 -330.39193 0.32830839 0.21590794 0.54346818 0.22554906 -330.39193 0 1692400 -330.39193 -330.39193 -0.015986773 -0.13931261 0.050020098 0.041332188 -330.39193 0 1692500 -330.39193 -330.39193 -0.05948178 -0.065247871 -0.068990705 -0.044206763 -330.39193 0 1692600 -330.39193 -330.39193 -0.0023924326 0.023356013 -0.021949787 -0.0085835238 -330.39193 0 1692662 -330.39193 -330.39193 -0.00013832042 -0.0032803227 -0.002628852 0.0054942135 -330.39193 0 Loop time of 0.42754 on 1 procs for 547 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39122449 -330.391931789 -330.391931789 Force two-norm initial, final = 0.404611 8.6603e-06 Force max component initial, final = 0.354226 6.80503e-06 Final line search alpha, max atom move = 1 6.80503e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34848 | 0.34848 | 0.34848 | 0.0 | 81.51 Neigh | 0.025425 | 0.025425 | 0.025425 | 0.0 | 5.95 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 3.15 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.03958 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1692662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692662 -330.42149 -330.42149 -141.00024 99.099997 -175.38288 -346.71784 -330.42149 0 1692700 -330.42249 -330.42249 -6.4128998 -18.791242 -4.6083449 4.160887 -330.42249 0 1692800 -330.42257 -330.42257 -0.54400537 -1.121017 -0.53361083 0.022611754 -330.42257 0 1692900 -330.42257 -330.42257 0.28756768 -0.54492006 0.24058161 1.1670415 -330.42257 0 1693000 -330.42257 -330.42257 -0.14660566 -0.24201499 -0.095107299 -0.10269468 -330.42257 0 1693100 -330.42257 -330.42257 0.00038780977 -2.240495e-05 0.0010482104 0.00013762387 -330.42257 0 1693200 -330.42257 -330.42257 -6.3642842e-07 1.4713049e-06 9.4563074e-07 -4.3262209e-06 -330.42257 0 1693276 -330.42257 -330.42257 -8.765596e-10 1.3454297e-10 -4.0419464e-09 1.2777246e-09 -330.42257 0 Loop time of 0.469082 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 = -330.421493311 -330.422570516 -330.422570516 Force two-norm initial, final = 0.508435 1.47449e-11 Force max component initial, final = 0.429362 5.0051e-12 Final line search alpha, max atom move = 1 5.0051e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38516 | 0.38516 | 0.38516 | 0.0 | 82.11 Neigh | 0.025303 | 0.025303 | 0.025303 | 0.0 | 5.39 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.21 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.0429 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1693276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693276 -330.45504 -330.45504 -146.91233 151.07571 -209.36711 -382.44559 -330.45504 0 1693300 -330.45618 -330.45618 57.286859 39.244564 70.951373 61.664639 -330.45618 0 1693400 -330.45639 -330.45639 0.32774256 -1.4707239 -2.9503611 5.4043126 -330.45639 0 1693500 -330.45639 -330.45639 -0.46202755 -0.031275983 -1.5438282 0.18902156 -330.45639 0 1693600 -330.45639 -330.45639 -0.021344333 -0.0064095916 -0.087638018 0.030014611 -330.45639 0 1693700 -330.45639 -330.45639 0.028415568 0.027442033 0.030730911 0.027073759 -330.45639 0 1693800 -330.45639 -330.45639 0.00011476574 -0.00075125461 0.00069147526 0.00040407657 -330.45639 0 1693900 -330.45639 -330.45639 -6.6401728e-06 1.8138933e-05 1.1756643e-05 -4.9816095e-05 -330.45639 0 1694000 -330.45639 -330.45639 -3.3251499e-07 -3.2619893e-07 -3.079185e-07 -3.6342755e-07 -330.45639 0 1694093 -330.45639 -330.45639 -9.9743782e-09 -1.1200785e-08 -9.9235106e-09 -8.7988389e-09 -330.45639 0 Loop time of 0.656826 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.455038548 -330.456389142 -330.456389142 Force two-norm initial, final = 0.583352 2.1831e-11 Force max component initial, final = 0.473543 1.38631e-11 Final line search alpha, max atom move = 1 1.38631e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53708 | 0.53708 | 0.53708 | 0.0 | 81.77 Neigh | 0.036808 | 0.036808 | 0.036808 | 0.0 | 5.60 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 3.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.12 Other | | 0.06083 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1694093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694093 -330.48763 -330.48763 -140.32967 184.67864 -235.58834 -370.0793 -330.48763 0 1694100 -330.4885 -330.4885 -39.57864 -12.852412 -107.94494 2.061431 -330.4885 0 1694200 -330.48894 -330.48894 -4.1140509 -3.1836086 -4.9755578 -4.1829861 -330.48894 0 1694300 -330.48895 -330.48895 1.4553453 0.94121191 3.1889825 0.23584145 -330.48895 0 1694400 -330.48895 -330.48895 0.85214666 1.8315611 0.36466539 0.36021347 -330.48895 0 1694500 -330.48895 -330.48895 0.023185822 0.075799757 0.038052668 -0.04429496 -330.48895 0 1694600 -330.48895 -330.48895 0.020057262 0.18846242 -0.044624297 -0.083666333 -330.48895 0 1694700 -330.48895 -330.48895 0.0098771978 0.028245819 0.032061043 -0.030675268 -330.48895 0 1694800 -330.48895 -330.48895 -0.0037381113 0.04654711 0.043158465 -0.10091991 -330.48895 0 1694900 -330.48895 -330.48895 0.0030319553 0.0041483279 0.0057107565 -0.00076321841 -330.48895 0 1694907 -330.48895 -330.48895 -0.0001011843 -0.0015921382 0.0011008537 0.00018773161 -330.48895 0 Loop time of 0.643611 on 1 procs for 814 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487633704 -330.488949402 -330.488949402 Force two-norm initial, final = 0.599756 2.86312e-06 Force max component initial, final = 0.458165 1.97017e-06 Final line search alpha, max atom move = 1 1.97017e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53734 | 0.53734 | 0.53734 | 0.0 | 83.49 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 4.65 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 2.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.11 Other | | 0.0562 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1694907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694907 -330.51359 -330.51359 -105.17579 212.86768 -247.94012 -280.45494 -330.51359 0 1695000 -330.51442 -330.51442 -2.5517874 22.116679 -6.9309897 -22.841052 -330.51442 0 1695100 -330.51443 -330.51443 0.17145476 0.23075215 0.23888425 0.044727879 -330.51443 0 1695200 -330.51443 -330.51443 -1.8542898 -2.4533989 -1.492308 -1.6171627 -330.51443 0 1695300 -330.51443 -330.51443 -0.00012537992 0.0064120062 0.0032659171 -0.010054063 -330.51443 0 1695385 -330.51443 -330.51443 2.495768e-07 -3.0312921e-06 8.2247335e-06 -4.444711e-06 -330.51443 0 Loop time of 0.527367 on 1 procs for 478 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 = -330.513592177 -330.514433652 -330.514433652 Force two-norm initial, final = 0.539671 1.22275e-08 Force max component initial, final = 0.347159 1.01823e-08 Final line search alpha, max atom move = 1 1.01823e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44842 | 0.44842 | 0.44842 | 0.0 | 85.03 Neigh | 0.034939 | 0.034939 | 0.034939 | 0.0 | 6.63 Comm | 0.012136 | 0.012136 | 0.012136 | 0.0 | 2.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.08 Other | | 0.03139 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1695385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695385 -330.52578 -330.52578 -44.870234 235.41974 -248.38045 -121.64999 -330.52578 0 1695400 -330.52601 -330.52601 -2.0610742 1.6514056 -0.10762048 -7.7270075 -330.52601 0 1695500 -330.52605 -330.52605 -1.5674635 2.3585312 -3.1039718 -3.9569501 -330.52605 0 1695600 -330.52605 -330.52605 -0.22439183 -1.4160189 0.039548769 0.70329459 -330.52605 0 1695700 -330.52605 -330.52605 -0.0055058712 -0.0040126681 -0.039984126 0.027479181 -330.52605 0 1695800 -330.52605 -330.52605 -0.0098720041 -0.030997012 0.018520038 -0.017139039 -330.52605 0 1695900 -330.52605 -330.52605 -0.0048930855 -0.0045569348 -0.0059947455 -0.0041275761 -330.52605 0 1696000 -330.52605 -330.52605 -0.00049162186 -0.00017482637 0.0012593626 -0.0025594018 -330.52605 0 1696100 -330.52605 -330.52605 -7.6940704e-05 -0.00096795139 -0.00032875269 0.001065882 -330.52605 0 1696140 -330.52605 -330.52605 -9.0766287e-07 -5.2203612e-05 4.8974858e-05 5.0576562e-07 -330.52605 0 Loop time of 0.551119 on 1 procs for 755 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 = -330.525778491 -330.526049943 -330.526049943 Force two-norm initial, final = 0.451346 1.13848e-07 Force max component initial, final = 0.307422 6.45865e-08 Final line search alpha, max atom move = 1 6.45865e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47114 | 0.47114 | 0.47114 | 0.0 | 85.49 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 2.03 Comm | 0.016336 | 0.016336 | 0.016336 | 0.0 | 2.96 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.13 Other | | 0.05162 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1696140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696140 -330.51726 -330.51726 36.646127 248.43709 -236.56222 98.063517 -330.51726 0 1696200 -330.5175 -330.5175 -0.24084637 0.083691691 -0.27716891 -0.52906189 -330.5175 0 1696300 -330.51751 -330.51751 -0.18083684 -0.28012312 -0.095901716 -0.16648568 -330.51751 0 1696400 -330.51751 -330.51751 0.18456135 0.76305711 -0.17315683 -0.036216231 -330.51751 0 1696500 -330.51751 -330.51751 -0.054662911 0.048225083 0.28404191 -0.49625572 -330.51751 0 1696600 -330.51751 -330.51751 -0.00032371023 0.011998454 0.004181839 -0.017151424 -330.51751 0 1696700 -330.51751 -330.51751 0.0010331452 0.00029417106 0.001880657 0.00092460764 -330.51751 0 1696800 -330.51751 -330.51751 -4.8453041e-08 -8.5432621e-08 6.6544688e-07 -7.2537338e-07 -330.51751 0 1696900 -330.51751 -330.51751 -4.0196401e-08 -1.4498713e-08 -1.0128787e-08 -9.5961702e-08 -330.51751 0 1696914 -330.51751 -330.51751 -1.3274754e-08 -1.0984817e-08 -1.6181961e-08 -1.2657483e-08 -330.51751 0 Loop time of 0.611389 on 1 procs for 774 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 = -330.517258828 -330.51750684 -330.51750684 Force two-norm initial, final = 0.443369 3.04571e-11 Force max component initial, final = 0.307479 2.00353e-11 Final line search alpha, max atom move = 1 2.00353e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52325 | 0.52325 | 0.52325 | 0.0 | 85.58 Neigh | 0.014832 | 0.014832 | 0.014832 | 0.0 | 2.43 Comm | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.86 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.05493 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1696914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696914 -330.48145 -330.48145 217.9981 316.02867 -208.8559 546.82154 -330.48145 0 1697000 -330.48408 -330.48408 -20.850296 -15.026861 -25.256904 -22.267122 -330.48408 0 1697100 -330.48409 -330.48409 1.574123 3.5829266 0.22529819 0.91414409 -330.48409 0 1697200 -330.48409 -330.48409 1.746308 -0.80296852 2.5752158 3.4666766 -330.48409 0 1697300 -330.4841 -330.4841 0.69287058 1.1823225 1.9441595 -1.0478703 -330.4841 0 1697400 -330.4841 -330.4841 -0.4224292 -0.20436324 -0.38919493 -0.67372944 -330.4841 0 1697500 -330.4841 -330.4841 -0.067160095 0.041781706 -0.14661515 -0.09664684 -330.4841 0 1697600 -330.4841 -330.4841 -0.18648597 -0.23207079 -0.03497538 -0.29241173 -330.4841 0 1697700 -330.4841 -330.4841 0.016015386 0.18034284 -0.41546855 0.28317186 -330.4841 0 1697800 -330.4841 -330.4841 0.00085371254 0.0053617421 0.0023659091 -0.0051665136 -330.4841 0 1697896 -330.4841 -330.4841 3.7497805e-06 3.3715825e-06 1.6337705e-06 6.2439884e-06 -330.4841 0 Loop time of 0.719967 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 = -330.481451289 -330.484098683 -330.484098683 Force two-norm initial, final = 0.845528 1.38128e-08 Force max component initial, final = 0.676798 7.72673e-09 Final line search alpha, max atom move = 1 7.72673e-09 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61002 | 0.61002 | 0.61002 | 0.0 | 84.73 Neigh | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.78 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 3.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.12 Other | | 0.06722 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1697896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697896 -330.41599 -330.41599 419.63956 360.82945 -167.72206 1065.8113 -330.41599 0 1697900 -330.41774 -330.41774 -283.7142 -784.90754 -551.0212 484.78615 -330.41774 0 1698000 -330.42416 -330.42416 -4.1320408 -2.4675182 -0.50659767 -9.4220066 -330.42416 0 1698100 -330.42425 -330.42425 2.5577228 3.0680166 4.3766342 0.22851773 -330.42425 0 1698200 -330.42425 -330.42425 0.99528216 2.3312456 -0.081221921 0.73582281 -330.42425 0 1698300 -330.42425 -330.42425 -1.0957417 0.044293616 -2.1107319 -1.2207867 -330.42425 0 1698400 -330.42425 -330.42425 -0.35476174 -0.14350482 -0.36772091 -0.55305949 -330.42425 0 1698500 -330.42425 -330.42425 -0.31102993 0.038329842 -0.54936202 -0.42205763 -330.42425 0 1698600 -330.42425 -330.42425 0.043856336 0.24033887 -0.93331033 0.82454047 -330.42425 0 1698700 -330.42425 -330.42425 0.00057833307 -0.00026586627 0.006117019 -0.0041161535 -330.42425 0 1698779 -330.42425 -330.42425 3.3829402e-05 4.9908812e-05 5.9030011e-05 -7.4506157e-06 -330.42425 0 Loop time of 0.65128 on 1 procs for 883 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.415990259 -330.424251076 -330.424251076 Force two-norm initial, final = 1.4556 1.69844e-07 Force max component initial, final = 1.31937 7.31201e-08 Final line search alpha, max atom move = 1 7.31201e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53625 | 0.53625 | 0.53625 | 0.0 | 82.34 Neigh | 0.035872 | 0.035872 | 0.035872 | 0.0 | 5.51 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 3.11 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05804 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1698779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698779 -330.33072 -330.33072 508.70756 299.84258 -120.89026 1347.1704 -330.33072 0 1698800 -330.34224 -330.34224 -7.9926643 20.016326 -37.581585 -6.412734 -330.34224 0 1698900 -330.34309 -330.34309 -1.1122389 5.9736218 -13.180176 3.8698371 -330.34309 0 1699000 -330.34311 -330.34311 0.23458827 1.3797745 -0.69864079 0.022631084 -330.34311 0 1699100 -330.34311 -330.34311 0.075214176 0.77928949 -0.39747569 -0.15617127 -330.34311 0 1699200 -330.34311 -330.34311 -0.24249991 -0.24286349 -0.26865594 -0.2159803 -330.34311 0 1699300 -330.34311 -330.34311 -0.005994725 -0.002158608 -0.0139725 -0.0018530673 -330.34311 0 1699400 -330.34311 -330.34311 0.020378587 0.028475179 0.018926856 0.013733727 -330.34311 0 1699500 -330.34311 -330.34311 -0.00089993523 -0.0061201263 0.0040887061 -0.00066838546 -330.34311 0 1699544 -330.34311 -330.34311 -0.00041107829 -0.00042257917 -0.0004170061 -0.0003936496 -330.34311 0 Loop time of 0.631301 on 1 procs for 765 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 = -330.330722909 -330.343109356 -330.343109356 Force two-norm initial, final = 1.77793 8.96272e-07 Force max component initial, final = 1.66816 5.2351e-07 Final line search alpha, max atom move = 1 5.2351e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51051 | 0.51051 | 0.51051 | 0.0 | 80.87 Neigh | 0.04799 | 0.04799 | 0.04799 | 0.0 | 7.60 Comm | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.12 Other | | 0.05233 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 1699544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699544 -330.23417 -330.23417 536.00169 210.31695 -75.95816 1473.6463 -330.23417 0 1699600 -330.24823 -330.24823 2.9753265 1.6759254 14.610248 -7.3601938 -330.24823 0 1699700 -330.24846 -330.24846 6.8051672 12.79471 -1.7094368 9.3302286 -330.24846 0 1699800 -330.24847 -330.24847 -0.032504209 -0.071586333 -0.10387436 0.077948068 -330.24847 0 1699900 -330.24847 -330.24847 0.19288341 0.40734543 0.67999681 -0.508692 -330.24847 0 1700000 -330.24847 -330.24847 0.061351086 0.21435017 -0.14434751 0.1140506 -330.24847 0 1700100 -330.24847 -330.24847 0.014701049 -0.032861008 0.028176416 0.04878774 -330.24847 0 1700200 -330.24847 -330.24847 0.0046682525 0.0063524215 -0.0025173726 0.010169708 -330.24847 0 1700277 -330.24847 -330.24847 0.0030212013 -0.0057209287 0.015343185 -0.00055865217 -330.24847 0 Loop time of 0.556853 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234165784 -330.248471162 -330.248471162 Force two-norm initial, final = 1.91597 2.05732e-05 Force max component initial, final = 1.82541 1.90153e-05 Final line search alpha, max atom move = 1 1.90153e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45172 | 0.45172 | 0.45172 | 0.0 | 81.12 Neigh | 0.037135 | 0.037135 | 0.037135 | 0.0 | 6.67 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 3.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.12 Other | | 0.04941 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 107 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 : 1700277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700277 -330.13341 -330.13341 541.20695 139.38513 -32.820344 1517.0561 -330.13341 0 1700300 -330.14711 -330.14711 9.8919354 35.09571 15.337237 -20.757141 -330.14711 0 1700400 -330.14808 -330.14808 0.15577788 1.583057 -1.1485339 0.032810571 -330.14808 0 1700500 -330.14808 -330.14808 0.38329383 1.1747318 -0.36083808 0.33598772 -330.14808 0 1700600 -330.14808 -330.14808 -0.0025763881 -0.018347484 -0.0039170518 0.014535372 -330.14808 0 1700700 -330.14808 -330.14808 -4.3322759e-06 -4.5337014e-06 -4.7752187e-06 -3.6879078e-06 -330.14808 0 1700800 -330.14808 -330.14808 -1.7608632e-08 -1.3155355e-08 -1.7586809e-08 -2.2083731e-08 -330.14808 0 1700880 -330.14808 -330.14808 3.1326979e-08 1.4509735e-08 4.9763206e-08 2.9707996e-08 -330.14808 0 Loop time of 0.651081 on 1 procs for 603 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133410848 -330.148081319 -330.148081319 Force two-norm initial, final = 1.95959 7.43891e-11 Force max component initial, final = 1.87988 6.16925e-11 Final line search alpha, max atom move = 1 6.16925e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54262 | 0.54262 | 0.54262 | 0.0 | 83.34 Neigh | 0.049069 | 0.049069 | 0.049069 | 0.0 | 7.54 Comm | 0.015375 | 0.015375 | 0.015375 | 0.0 | 2.36 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.08 Other | | 0.04336 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 93 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 : 1700880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700880 -330.03498 -330.03498 536.01959 98.1613 5.5518779 1504.3456 -330.03498 0 1700900 -330.04776 -330.04776 -64.750177 25.262749 48.838699 -268.35198 -330.04776 0 1701000 -330.04889 -330.04889 -0.81705565 0.053697134 -5.3173591 2.812495 -330.04889 0 1701100 -330.04891 -330.04891 0.22020275 0.070164783 -0.05005746 0.64050094 -330.04891 0 1701200 -330.04891 -330.04891 0.30047017 0.3202212 0.27891255 0.30227676 -330.04891 0 1701300 -330.04891 -330.04891 0.011409871 -0.0146821 0.0010139958 0.047897716 -330.04891 0 1701400 -330.04891 -330.04891 -4.434977e-06 0.00020260183 -0.00026982147 5.3914701e-05 -330.04891 0 1701442 -330.04891 -330.04891 2.5799765e-05 1.2690177e-05 -2.9481185e-07 6.500393e-05 -330.04891 0 Loop time of 0.591991 on 1 procs for 562 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034982878 -330.048912057 -330.048912057 Force two-norm initial, final = 1.93796 1.27747e-07 Force max component initial, final = 1.86486 8.05634e-08 Final line search alpha, max atom move = 1 8.05634e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42499 | 0.42499 | 0.42499 | 0.0 | 71.79 Neigh | 0.081814 | 0.081814 | 0.081814 | 0.0 | 13.82 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 5.28 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.05328 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701442 -329.94385 -329.94385 510.20199 65.434763 28.993971 1436.1772 -329.94385 0 1701500 -329.95593 -329.95593 -13.440731 -13.078766 -5.3032766 -21.94015 -329.95593 0 1701600 -329.95612 -329.95612 3.3485005 6.7918038 -1.5335964 4.7872942 -329.95612 0 1701700 -329.95613 -329.95613 -0.23199278 -0.32769523 -0.19251305 -0.17577007 -329.95613 0 1701800 -329.95613 -329.95613 -0.021125386 -0.061245007 0.0073231786 -0.009454328 -329.95613 0 1701900 -329.95613 -329.95613 -0.00011813929 0.00039740907 6.0917861e-05 -0.0008127448 -329.95613 0 1701979 -329.95613 -329.95613 1.5265483e-07 3.7465814e-07 4.9703686e-08 3.3602656e-08 -329.95613 0 Loop time of 0.422244 on 1 procs for 537 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 = -329.94384534 -329.956126624 -329.956126624 Force two-norm initial, final = 1.84743 8.76081e-10 Force max component initial, final = 1.78108 4.64909e-10 Final line search alpha, max atom move = 1 4.64909e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33889 | 0.33889 | 0.33889 | 0.0 | 80.26 Neigh | 0.03085 | 0.03085 | 0.03085 | 0.0 | 7.31 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 3.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.03817 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701979 -329.86221 -329.86221 457.45716 21.594895 33.558471 1317.2181 -329.86221 0 1702000 -329.87173 -329.87173 -10.961977 -102.7573 -31.778497 101.64987 -329.87173 0 1702100 -329.87226 -329.87226 -0.96618083 -0.65914487 -0.43845141 -1.8009462 -329.87226 0 1702200 -329.87227 -329.87227 1.3416572 3.2494661 -0.37168732 1.1471929 -329.87227 0 1702300 -329.87227 -329.87227 0.32572048 0.10798924 0.70557382 0.16359838 -329.87227 0 1702400 -329.87227 -329.87227 0.41494512 0.3828171 0.74303547 0.11898279 -329.87227 0 1702500 -329.87227 -329.87227 -0.014398996 -0.053188637 0.023667125 -0.013675476 -329.87227 0 1702600 -329.87227 -329.87227 -0.004361293 -0.00068243208 0.0010751558 -0.013476603 -329.87227 0 1702700 -329.87227 -329.87227 -0.00012841517 0.0027776514 0.00026866455 -0.0034315615 -329.87227 0 1702800 -329.87227 -329.87227 -8.9729939e-08 5.7310306e-07 2.3588627e-07 -1.0781792e-06 -329.87227 0 1702900 -329.87227 -329.87227 -7.1633101e-08 5.5451758e-08 -2.234539e-07 -4.6897157e-08 -329.87227 0 1702971 -329.87227 -329.87227 -1.4632069e-09 -1.8382261e-09 -2.4653992e-09 -8.5995213e-11 -329.87227 0 Loop time of 0.753084 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.862210778 -329.872267723 -329.872267723 Force two-norm initial, final = 1.69235 5.58992e-12 Force max component initial, final = 1.63421 3.05974e-12 Final line search alpha, max atom move = 1 3.05974e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63414 | 0.63414 | 0.63414 | 0.0 | 84.21 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 3.25 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 3.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.12 Other | | 0.07063 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1702971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702971 -329.79017 -329.79017 391.56736 -22.930989 29.970046 1167.663 -329.79017 0 1703000 -329.79763 -329.79763 -4.8450584 -10.073101 -5.4183471 0.95627275 -329.79763 0 1703100 -329.79792 -329.79792 2.429645 8.859598 -9.7811855 8.2105226 -329.79792 0 1703200 -329.79793 -329.79793 -0.12624891 0.10926793 -0.30860385 -0.17941081 -329.79793 0 1703300 -329.79793 -329.79793 -0.16431743 -0.12392057 -0.59287884 0.22384714 -329.79793 0 1703400 -329.79793 -329.79793 0.0095666721 -0.076530548 0.020218995 0.08501157 -329.79793 0 1703500 -329.79793 -329.79793 -0.032638016 -0.011421985 -0.023086085 -0.063405978 -329.79793 0 1703600 -329.79793 -329.79793 -0.0166844 -0.01037829 -0.0042569157 -0.035417993 -329.79793 0 1703700 -329.79793 -329.79793 -0.0013089478 0.045277381 -0.042233114 -0.0069711109 -329.79793 0 1703800 -329.79793 -329.79793 -0.00015076112 -8.2828904e-05 -1.8323827e-05 -0.00035113062 -329.79793 0 1703900 -329.79793 -329.79793 -1.2935109e-07 -1.303158e-07 -1.1303034e-07 -1.4470714e-07 -329.79793 0 1703985 -329.79793 -329.79793 6.4001256e-09 5.7036032e-09 1.3276633e-08 2.2014103e-10 -329.79793 0 Loop time of 0.811681 on 1 procs for 1014 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 = -329.790172669 -329.797926063 -329.797926063 Force two-norm initial, final = 1.49978 2.04129e-11 Force max component initial, final = 1.44919 1.64823e-11 Final line search alpha, max atom move = 1 1.64823e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64875 | 0.64875 | 0.64875 | 0.0 | 79.93 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 2.87 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 2.76 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.1162 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1703985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703985 -329.7274 -329.7274 327.78348 -51.088645 28.852326 1005.5868 -329.7274 0 1704000 -329.73248 -329.73248 -20.097295 -52.339935 94.807573 -102.75952 -329.73248 0 1704100 -329.73308 -329.73308 -5.865386 -8.090252 -5.5953687 -3.9105374 -329.73308 0 1704200 -329.73309 -329.73309 0.156358 0.24125109 0.2968265 -0.069003596 -329.73309 0 1704300 -329.73309 -329.73309 -0.11563953 0.0068645438 0.12091467 -0.47469782 -329.73309 0 1704400 -329.73309 -329.73309 0.00010721847 0.0026231017 -0.0041620205 0.0018605742 -329.73309 0 1704478 -329.73309 -329.73309 0.00021174657 0.00031132324 0.000151281 0.00017263546 -329.73309 0 Loop time of 0.396457 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 = -329.727404964 -329.733091874 -329.733091874 Force two-norm initial, final = 1.29274 5.89851e-07 Force max component initial, final = 1.24843 3.86668e-07 Final line search alpha, max atom move = 1 3.86668e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31668 | 0.31668 | 0.31668 | 0.0 | 79.88 Neigh | 0.030957 | 0.030957 | 0.030957 | 0.0 | 7.81 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 3.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.12 Other | | 0.03543 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1704478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704478 -329.67392 -329.67392 270.50522 -59.154345 31.656472 839.01352 -329.67392 0 1704500 -329.6776 -329.6776 -44.012246 -101.25672 32.999102 -63.77912 -329.6776 0 1704600 -329.67786 -329.67786 -16.988783 -22.049618 -20.361853 -8.5548788 -329.67786 0 1704700 -329.67786 -329.67786 -3.1044436 -3.2068106 -4.5931938 -1.5133262 -329.67786 0 1704800 -329.67786 -329.67786 -1.3724279 -1.380929 -1.1690814 -1.5672734 -329.67786 0 1704900 -329.67786 -329.67786 0.0058987592 0.16836197 -0.10179843 -0.048867268 -329.67786 0 1705000 -329.67786 -329.67786 -0.0055433528 -0.018904551 -0.0035883404 0.0058628334 -329.67786 0 1705100 -329.67786 -329.67786 -3.6718451e-05 3.779183e-05 -8.3084266e-05 -6.4862917e-05 -329.67786 0 1705188 -329.67786 -329.67786 -9.4747128e-08 -8.2344827e-07 4.0125275e-07 1.3795414e-07 -329.67786 0 Loop time of 0.592401 on 1 procs for 710 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 = -329.673916265 -329.677862281 -329.677862281 Force two-norm initial, final = 1.07998 1.23067e-09 Force max component initial, final = 1.04191 1.02295e-09 Final line search alpha, max atom move = 1 1.02295e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47223 | 0.47223 | 0.47223 | 0.0 | 79.71 Neigh | 0.033782 | 0.033782 | 0.033782 | 0.0 | 5.70 Comm | 0.033552 | 0.033552 | 0.033552 | 0.0 | 5.66 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.12 Other | | 0.05203 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14691 ave 14691 max 14691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14691 Ave neighs/atom = 126.647 Neighbor list builds = 91 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 : 1705188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705188 -329.63001 -329.63001 218.41493 -50.10829 34.414347 670.93874 -329.63001 0 1705200 -329.63226 -329.63226 -11.83843 4.3568719 0.35211316 -40.224276 -329.63226 0 1705300 -329.63255 -329.63255 0.98968312 1.6504625 -4.0168514 5.3354382 -329.63255 0 1705400 -329.63255 -329.63255 -0.21534001 0.72849851 0.096566887 -1.4710854 -329.63255 0 1705500 -329.63255 -329.63255 -0.054407984 0.0059592185 0.041495954 -0.21067912 -329.63255 0 1705600 -329.63255 -329.63255 -0.40905607 -0.32223036 -0.51823063 -0.38670722 -329.63255 0 1705700 -329.63255 -329.63255 -0.01771245 0.017015626 -0.059772145 -0.010380829 -329.63255 0 1705800 -329.63255 -329.63255 -0.0042013545 -0.0084549116 0.012349296 -0.016498448 -329.63255 0 1705900 -329.63255 -329.63255 0.00019710321 -0.00066451528 0.0010534732 0.00020235174 -329.63255 0 1705979 -329.63255 -329.63255 4.9849567e-08 -2.0496023e-07 3.7584551e-07 -2.1336575e-08 -329.63255 0 Loop time of 0.623511 on 1 procs for 791 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 = -329.630014468 -329.632548998 -329.632548998 Force two-norm initial, final = 0.86435 8.28829e-09 Force max component initial, final = 0.833382 1.81046e-09 Final line search alpha, max atom move = 1 1.81046e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50458 | 0.50458 | 0.50458 | 0.0 | 80.92 Neigh | 0.048292 | 0.048292 | 0.048292 | 0.0 | 7.75 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 2.79 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.11 Other | | 0.05243 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1705979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705979 -329.59624 -329.59624 170.56574 -25.258374 33.211776 503.74382 -329.59624 0 1706000 -329.59754 -329.59754 -5.6486238 -34.760763 -0.99302327 18.807915 -329.59754 0 1706100 -329.59768 -329.59768 -0.59872833 -2.6090579 0.075083102 0.7377898 -329.59768 0 1706200 -329.59768 -329.59768 0.2235146 0.52866082 0.28832008 -0.1464371 -329.59768 0 1706300 -329.59768 -329.59768 0.047297467 0.1063299 0.10442794 -0.068865446 -329.59768 0 1706400 -329.59768 -329.59768 -0.0044790453 -0.025748955 0.011577124 0.00073469608 -329.59768 0 1706500 -329.59768 -329.59768 1.0590185e-06 -7.0915531e-05 0.00019664592 -0.00012255333 -329.59768 0 1706600 -329.59768 -329.59768 3.1434246e-06 2.2131064e-05 1.1360737e-05 -2.4061527e-05 -329.59768 0 1706694 -329.59768 -329.59768 6.237632e-08 1.4476721e-06 -2.2706644e-07 -1.0334767e-06 -329.59768 0 Loop time of 0.603501 on 1 procs for 715 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 = -329.596235792 -329.597682418 -329.597682418 Force two-norm initial, final = 0.648629 2.23822e-09 Force max component initial, final = 0.625826 1.7989e-09 Final line search alpha, max atom move = 1 1.7989e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50728 | 0.50728 | 0.50728 | 0.0 | 84.06 Neigh | 0.03056 | 0.03056 | 0.03056 | 0.0 | 5.06 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.04816 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1706694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706694 -329.5734 -329.5734 122.8913 5.7706752 26.279173 336.62406 -329.5734 0 1706700 -329.57384 -329.57384 50.953626 53.220421 26.776082 72.864376 -329.57384 0 1706800 -329.57407 -329.57407 0.88764589 1.1138296 -0.59258318 2.1416913 -329.57407 0 1706900 -329.57407 -329.57407 -0.090675511 -0.050480389 -0.030328476 -0.19121767 -329.57407 0 1707000 -329.57407 -329.57407 -0.0085580284 -0.026471341 -0.0098636232 0.010660879 -329.57407 0 1707100 -329.57407 -329.57407 0.036684334 0.060612325 0.0022850237 0.047155653 -329.57407 0 1707200 -329.57407 -329.57407 0.00027039283 0.00017586886 0.00034651332 0.00028879629 -329.57407 0 1707300 -329.57407 -329.57407 1.239644e-06 2.2144707e-06 -1.7398571e-06 3.2443182e-06 -329.57407 0 1707400 -329.57407 -329.57407 1.0995588e-09 1.5227232e-08 3.6246871e-08 -4.8175427e-08 -329.57407 0 1707465 -329.57407 -329.57407 -3.7738073e-08 -4.2406372e-08 -3.338671e-08 -3.7421137e-08 -329.57407 0 Loop time of 0.58826 on 1 procs for 771 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.573404082 -329.574066497 -329.574066497 Force two-norm initial, final = 0.433526 9.1802e-11 Force max component initial, final = 0.418269 5.26984e-11 Final line search alpha, max atom move = 1 5.26984e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49824 | 0.49824 | 0.49824 | 0.0 | 84.70 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 2.73 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.97 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.12 Other | | 0.05559 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1707465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707465 -329.56238 -329.56238 64.905654 17.174509 13.689142 163.85331 -329.56238 0 1707500 -329.56255 -329.56255 -1.2357011 0.051743538 -0.88802139 -2.8708256 -329.56255 0 1707600 -329.56255 -329.56255 0.73208974 2.0835028 -0.60316943 0.7159359 -329.56255 0 1707700 -329.56255 -329.56255 0.55584112 -0.014202028 0.79548988 0.8862355 -329.56255 0 1707800 -329.56255 -329.56255 0.33442209 0.19686172 0.71975983 0.086644709 -329.56255 0 1707900 -329.56255 -329.56255 -0.063639299 -0.057567793 -0.12178327 -0.011566835 -329.56255 0 1708000 -329.56255 -329.56255 0.039946712 0.069322393 0.029762141 0.020755603 -329.56255 0 1708100 -329.56255 -329.56255 -0.0011388336 -0.0015063326 0.0048117593 -0.0067219275 -329.56255 0 1708200 -329.56255 -329.56255 -2.8606687e-05 -0.0023820551 -0.00015628482 0.0024525198 -329.56255 0 1708300 -329.56255 -329.56255 -6.5079653e-09 -2.3908231e-08 -9.0813376e-09 1.3465673e-08 -329.56255 0 1708400 -329.56255 -329.56255 -6.1290601e-09 -1.6620001e-08 4.167489e-10 -2.1839284e-09 -329.56255 0 1708494 -329.56255 -329.56255 3.9260451e-09 2.4857601e-09 4.5001958e-09 4.7921796e-09 -329.56255 0 Loop time of 1.26994 on 1 procs for 1029 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.562381664 -329.562552492 -329.562552492 Force two-norm initial, final = 0.212639 8.86736e-12 Force max component initial, final = 0.203618 5.95523e-12 Final line search alpha, max atom move = 1 5.95523e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 82.49 Neigh | 0.0082459 | 0.0082459 | 0.0082459 | 0.0 | 0.65 Comm | 0.055016 | 0.055016 | 0.055016 | 0.0 | 4.33 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.08 Other | | 0.158 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 24 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 : 1708494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708494 -329.5636 -329.5636 -6.0645997 -1.0631251 -2.4436304 -14.687044 -329.5636 0 1708500 -329.56361 -329.56361 1.2486575 0.17889327 5.8336339 -2.2665547 -329.56361 0 1708600 -329.56361 -329.56361 -0.023866336 0.029770871 0.4009827 -0.50235258 -329.56361 0 1708700 -329.56361 -329.56361 -0.03675418 0.19486181 0.0025761118 -0.30770046 -329.56361 0 1708800 -329.56361 -329.56361 -0.025270458 0.073974146 0.0028360439 -0.15262156 -329.56361 0 1708900 -329.56361 -329.56361 0.00058808385 -0.0060683741 -0.00060941222 0.0084420379 -329.56361 0 1708969 -329.56361 -329.56361 -0.00044709502 0.00063885315 -0.0021321884 0.00015205021 -329.56361 0 Loop time of 0.627755 on 1 procs for 475 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 = -329.56359574 -329.563611654 -329.563611654 Force two-norm initial, final = 0.0249308 2.89229e-06 Force max component initial, final = 0.0182525 2.64979e-06 Final line search alpha, max atom move = 1 2.64979e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5661 | 0.5661 | 0.5661 | 0.0 | 90.18 Neigh | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.56 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 1.70 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.04692 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1708969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708969 -329.57699 -329.57699 -73.962922 -16.791912 -18.44865 -186.6482 -329.57699 0 1709000 -329.5772 -329.5772 2.9371582 3.4331479 1.7257277 3.6525991 -329.5772 0 1709100 -329.57721 -329.57721 0.12658454 -0.76298498 1.4625468 -0.31980825 -329.57721 0 1709200 -329.57721 -329.57721 -0.11093813 -0.14402031 0.22265979 -0.41145388 -329.57721 0 1709300 -329.57721 -329.57721 -0.039265773 0.0033971607 -0.10177071 -0.019423768 -329.57721 0 1709400 -329.57721 -329.57721 -0.0074703434 -0.0066279442 -0.0088610816 -0.0069220042 -329.57721 0 1709500 -329.57721 -329.57721 -0.00090816799 -0.00096301307 -0.0010032179 -0.00075827296 -329.57721 0 1709600 -329.57721 -329.57721 -1.4467334e-06 -1.9423628e-06 -1.4508457e-06 -9.4699167e-07 -329.57721 0 1709693 -329.57721 -329.57721 4.9285044e-08 1.955347e-08 4.132692e-08 8.6974742e-08 -329.57721 0 Loop time of 0.763668 on 1 procs for 724 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.576989181 -329.577214663 -329.577214663 Force two-norm initial, final = 0.242064 1.35976e-10 Force max component initial, final = 0.231958 1.08087e-10 Final line search alpha, max atom move = 1 1.08087e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65487 | 0.65487 | 0.65487 | 0.0 | 85.75 Neigh | 0.014785 | 0.014785 | 0.014785 | 0.0 | 1.94 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.30 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.09 Other | | 0.07559 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1709693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709693 -329.6021 -329.6021 -125.35361 -2.6410354 -30.696382 -342.72342 -329.6021 0 1709700 -329.60269 -329.60269 -12.547841 -20.401025 6.9955251 -24.238024 -329.60269 0 1709800 -329.60283 -329.60283 2.2739522 3.9844406 0.94489318 1.8925227 -329.60283 0 1709900 -329.60284 -329.60284 0.69984518 1.2392028 1.3865308 -0.5261981 -329.60284 0 1710000 -329.60284 -329.60284 1.055733 -0.26399507 1.5581632 1.8730307 -329.60284 0 1710100 -329.60284 -329.60284 -0.053255504 -0.58388029 0.027821126 0.39629265 -329.60284 0 1710200 -329.60284 -329.60284 0.011504542 0.017895952 0.0095250773 0.0070925976 -329.60284 0 1710300 -329.60284 -329.60284 0.0008529125 -0.0034640222 0.0026134618 0.0034092979 -329.60284 0 1710400 -329.60284 -329.60284 -1.9055591e-07 4.567995e-05 3.2774176e-05 -7.9025793e-05 -329.60284 0 1710500 -329.60284 -329.60284 4.0062297e-08 -3.8524498e-07 3.9936118e-07 1.0607069e-07 -329.60284 0 1710600 -329.60284 -329.60284 6.3102323e-08 9.3889464e-08 5.3242019e-08 4.2175487e-08 -329.60284 0 1710615 -329.60284 -329.60284 -5.3053566e-09 2.3411501e-09 -8.5756804e-10 -1.7399652e-08 -329.60284 0 Loop time of 0.761407 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.602096868 -329.602837434 -329.602837434 Force two-norm initial, final = 0.441868 2.47663e-11 Force max component initial, final = 0.42589 2.16219e-11 Final line search alpha, max atom move = 1 2.16219e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62779 | 0.62779 | 0.62779 | 0.0 | 82.45 Neigh | 0.031623 | 0.031623 | 0.031623 | 0.0 | 4.15 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 3.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.13 Other | | 0.07633 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1710615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710615 -329.63815 -329.63815 -166.18567 26.550305 -37.126467 -487.98084 -329.63815 0 1710700 -329.63965 -329.63965 -1.9450058 -7.7911698 -2.0532682 4.0094205 -329.63965 0 1710800 -329.63967 -329.63967 -0.89304639 -2.7028395 0.773496 -0.74979562 -329.63967 0 1710900 -329.63967 -329.63967 -0.6031028 -2.3565258 1.0577781 -0.51056075 -329.63967 0 1711000 -329.63967 -329.63967 0.014414795 -0.013790328 0.014464081 0.042570632 -329.63967 0 1711100 -329.63967 -329.63967 -0.00016950354 0.00077948906 0.00058717413 -0.0018751738 -329.63967 0 1711200 -329.63967 -329.63967 9.9580385e-05 0.00013683591 7.6700345e-05 8.5204897e-05 -329.63967 0 1711300 -329.63967 -329.63967 -2.1017309e-07 4.1424205e-07 -3.2686169e-06 2.2238556e-06 -329.63967 0 1711400 -329.63967 -329.63967 5.4807683e-10 -9.2589339e-09 5.9918847e-09 4.9112796e-09 -329.63967 0 1711478 -329.63967 -329.63967 -5.349175e-09 -6.3449315e-09 -1.2116273e-09 -8.4909661e-09 -329.63967 0 Loop time of 0.728698 on 1 procs for 863 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 = -329.638151767 -329.639668655 -329.639668655 Force two-norm initial, final = 0.629099 1.49642e-11 Force max component initial, final = 0.606323 1.05504e-11 Final line search alpha, max atom move = 1 1.05504e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58942 | 0.58942 | 0.58942 | 0.0 | 80.89 Neigh | 0.0431 | 0.0431 | 0.0431 | 0.0 | 5.91 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 3.29 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.0711 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1711478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711478 -329.68453 -329.68453 -207.5959 46.104751 -37.583875 -631.30858 -329.68453 0 1711500 -329.68692 -329.68692 -6.3798907 -8.2100957 -13.981933 3.0523562 -329.68692 0 1711600 -329.68711 -329.68711 -0.038985301 -0.14342604 0.3071252 -0.28065507 -329.68711 0 1711700 -329.68711 -329.68711 -0.34384213 0.13007476 -0.4636538 -0.69794736 -329.68711 0 1711800 -329.68711 -329.68711 -0.097214029 0.033832649 -0.17426137 -0.15121336 -329.68711 0 1711900 -329.68711 -329.68711 -5.3278168e-05 0.0021002255 0.0075175546 -0.0097776146 -329.68711 0 1712000 -329.68711 -329.68711 -0.0016996215 -0.0014467779 -0.0018028469 -0.0018492396 -329.68711 0 1712100 -329.68711 -329.68711 1.6121991e-05 1.7830932e-05 -8.5035172e-05 0.00011557021 -329.68711 0 1712200 -329.68711 -329.68711 1.4022575e-07 1.8232376e-07 1.234251e-07 1.149284e-07 -329.68711 0 1712300 -329.68711 -329.68711 -2.1167429e-08 -1.6674182e-08 -1.5391666e-09 -4.5288939e-08 -329.68711 0 1712336 -329.68711 -329.68711 -1.1786584e-08 -5.0446585e-09 -1.1962295e-08 -1.83528e-08 -329.68711 0 Loop time of 0.670061 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.684533866 -329.687111154 -329.687111154 Force two-norm initial, final = 0.813574 3.03792e-11 Force max component initial, final = 0.784284 2.28013e-11 Final line search alpha, max atom move = 1 2.28013e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55565 | 0.55565 | 0.55565 | 0.0 | 82.92 Neigh | 0.026329 | 0.026329 | 0.026329 | 0.0 | 3.93 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 3.21 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.06558 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 71 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 : 1712336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712336 -329.74106 -329.74106 -253.28362 49.173994 -33.662232 -775.36263 -329.74106 0 1712400 -329.74495 -329.74495 -12.959968 -9.0129424 -14.379372 -15.48759 -329.74495 0 1712500 -329.74501 -329.74501 -0.95864027 -1.6737782 -0.75132474 -0.45081792 -329.74501 0 1712600 -329.74501 -329.74501 -0.044852279 -0.25528877 -0.18209349 0.30282542 -329.74501 0 1712700 -329.74501 -329.74501 -0.88809495 -0.77085632 -0.8987698 -0.99465873 -329.74501 0 1712754 -329.74501 -329.74501 -0.0041933205 -0.0025756687 0.0031679542 -0.013172247 -329.74501 0 Loop time of 0.335826 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741056502 -329.745010258 -329.745010258 Force two-norm initial, final = 0.997326 4.97896e-05 Force max component initial, final = 0.963053 1.63623e-05 Final line search alpha, max atom move = 1 1.63623e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2687 | 0.2687 | 0.2687 | 0.0 | 80.01 Neigh | 0.023672 | 0.023672 | 0.023672 | 0.0 | 7.05 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.32 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.12 Other | | 0.03185 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1712754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712754 -329.80795 -329.80795 -303.13807 36.598129 -29.167168 -916.84516 -329.80795 0 1712800 -329.81335 -329.81335 75.027086 53.146537 63.316945 108.61778 -329.81335 0 1712900 -329.81358 -329.81358 -6.3935116 -28.919253 8.7389368 0.9997818 -329.81358 0 1713000 -329.81359 -329.81359 0.95999272 0.74715657 0.26053613 1.8722855 -329.81359 0 1713100 -329.81359 -329.81359 0.8186079 0.67114298 0.79262844 0.99205228 -329.81359 0 1713200 -329.81359 -329.81359 0.12306114 0.11694459 0.15052381 0.10171504 -329.81359 0 1713300 -329.81359 -329.81359 0.0016100253 -0.0025424933 0.0033812985 0.0039912708 -329.81359 0 1713400 -329.81359 -329.81359 1.8678272e-05 0.00015740574 5.3555553e-05 -0.00015492648 -329.81359 0 1713500 -329.81359 -329.81359 -2.2065036e-07 -2.1765996e-07 -1.9838396e-07 -2.4590716e-07 -329.81359 0 1713531 -329.81359 -329.81359 1.1779974e-08 2.247175e-08 -4.4304411e-09 1.7298613e-08 -329.81359 0 Loop time of 0.619357 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 = -329.807946492 -329.81359134 -329.81359134 Force two-norm initial, final = 1.17704 5.10389e-11 Force max component initial, final = 1.13851 2.78924e-11 Final line search alpha, max atom move = 1 2.78924e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49406 | 0.49406 | 0.49406 | 0.0 | 79.77 Neigh | 0.045451 | 0.045451 | 0.045451 | 0.0 | 7.34 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 3.37 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.12 Other | | 0.05807 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1713531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713531 -329.88569 -329.88569 -355.01423 8.5675662 -27.988862 -1045.6214 -329.88569 0 1713600 -329.89313 -329.89313 -2.2288749 -10.453239 -3.75596 7.5225738 -329.89313 0 1713700 -329.89325 -329.89325 -8.0015507 -6.8334147 -11.235013 -5.936224 -329.89325 0 1713800 -329.89325 -329.89325 -0.09807796 -0.15334958 0.00061937097 -0.14150367 -329.89325 0 1713900 -329.89325 -329.89325 -0.099303399 -0.67235403 0.13627135 0.23817248 -329.89325 0 1713962 -329.89325 -329.89325 -0.0027020968 -0.0015910176 -0.0033322026 -0.0031830702 -329.89325 0 Loop time of 0.3829 on 1 procs for 431 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 = -329.885693843 -329.893253898 -329.893253898 Force two-norm initial, final = 1.34137 6.72896e-06 Force max component initial, final = 1.29804 4.13525e-06 Final line search alpha, max atom move = 1 4.13525e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29066 | 0.29066 | 0.29066 | 0.0 | 75.91 Neigh | 0.043108 | 0.043108 | 0.043108 | 0.0 | 11.26 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 3.52 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.12 Other | | 0.03509 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713962 -329.97454 -329.97454 -401.16673 -28.9461 -28.965453 -1145.5886 -329.97454 0 1714000 -329.98357 -329.98357 73.500671 77.814811 21.543949 121.14325 -329.98357 0 1714100 -329.98398 -329.98398 -3.0426114 4.6176055 -7.9946589 -5.750781 -329.98398 0 1714200 -329.98399 -329.98399 2.4792087 2.3388135 4.2754316 0.82338091 -329.98399 0 1714300 -329.98399 -329.98399 0.25482537 0.27047811 0.41172591 0.082272086 -329.98399 0 1714400 -329.98399 -329.98399 -0.13096838 -0.227172 -0.20094358 0.035210455 -329.98399 0 1714500 -329.98399 -329.98399 0.027840826 0.070344585 0.033832973 -0.02065508 -329.98399 0 1714600 -329.98399 -329.98399 0.001198364 0.0043065909 0.0013685714 -0.0020800703 -329.98399 0 1714695 -329.98399 -329.98399 -6.1431926e-06 -1.7023161e-05 2.8198778e-05 -2.9605195e-05 -329.98399 0 Loop time of 0.609871 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 = -329.974535641 -329.983989895 -329.983989895 Force two-norm initial, final = 1.47125 7.42045e-07 Force max component initial, final = 1.42165 2.3462e-07 Final line search alpha, max atom move = 1 2.3462e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 78.92 Neigh | 0.048983 | 0.048983 | 0.048983 | 0.0 | 8.03 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.20 Other | | 0.05759 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714695 -330.07336 -330.07336 -428.48038 -60.758285 -22.567072 -1202.1158 -330.07336 0 1714700 -330.08155 -330.08155 -222.18167 -553.53978 -558.87821 445.87297 -330.08155 0 1714800 -330.08415 -330.08415 -3.3326938 2.5401288 -6.6054051 -5.9328051 -330.08415 0 1714900 -330.08432 -330.08432 -1.4882259 -0.18825583 -3.2543643 -1.0220576 -330.08432 0 1715000 -330.08433 -330.08433 0.34334407 0.44492064 0.090525441 0.49458615 -330.08433 0 1715100 -330.08433 -330.08433 0.0076308464 -0.065176021 0.068348198 0.019720362 -330.08433 0 1715200 -330.08433 -330.08433 0.00050843016 0.0045832827 -0.0060279899 0.0029699977 -330.08433 0 1715272 -330.08433 -330.08433 0.00017991176 9.9925058e-05 0.00026915321 0.00017065703 -330.08433 0 Loop time of 0.62524 on 1 procs for 577 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 = -330.073357264 -330.08432573 -330.08432573 Force two-norm initial, final = 1.54735 4.16247e-07 Force max component initial, final = 1.49124 3.33758e-07 Final line search alpha, max atom move = 1 3.33758e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51077 | 0.51077 | 0.51077 | 0.0 | 81.69 Neigh | 0.052167 | 0.052167 | 0.052167 | 0.0 | 8.34 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 2.62 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.04518 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715272 -330.17852 -330.17852 -428.76044 -78.887895 0.85405649 -1208.2475 -330.17852 0 1715300 -330.18964 -330.18964 17.022396 -3.0490418 19.092522 35.023706 -330.18964 0 1715400 -330.19027 -330.19027 -2.1868355 -1.1415892 1.066896 -6.4858133 -330.19027 0 1715500 -330.1903 -330.1903 0.47740497 1.0457211 0.18765424 0.19883961 -330.1903 0 1715600 -330.1903 -330.1903 0.340466 0.50619752 0.12313391 0.39206656 -330.1903 0 1715700 -330.1903 -330.1903 -0.019696585 0.0067254589 -0.034508379 -0.031306835 -330.1903 0 1715800 -330.1903 -330.1903 -0.00082977379 -0.00074759574 0.00072113454 -0.0024628602 -330.1903 0 1715900 -330.1903 -330.1903 -6.1106201e-05 -0.00016224526 -0.00010763423 8.656089e-05 -330.1903 0 1715928 -330.1903 -330.1903 -0.00029811203 -0.00084483603 0.00040927793 -0.00045877799 -330.1903 0 Loop time of 0.592131 on 1 procs for 656 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 = -330.178518798 -330.190296241 -330.190296241 Force two-norm initial, final = 1.55884 1.31742e-06 Force max component initial, final = 1.49827 1.04703e-06 Final line search alpha, max atom move = 1 1.04703e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45271 | 0.45271 | 0.45271 | 0.0 | 76.45 Neigh | 0.037438 | 0.037438 | 0.037438 | 0.0 | 6.32 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 2.92 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.11 Other | | 0.0839 | | | 14.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1715928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715928 -330.28377 -330.28377 -407.49375 -98.897414 37.543391 -1161.1272 -330.28377 0 1716000 -330.29531 -330.29531 -49.572033 -39.565759 -39.397888 -69.752451 -330.29531 0 1716100 -330.29544 -330.29544 1.6308598 1.4381968 1.439008 2.0153747 -330.29544 0 1716200 -330.29545 -330.29545 -0.49417493 -0.58284798 -0.73966055 -0.16001626 -330.29545 0 1716300 -330.29545 -330.29545 -0.3149474 -0.61548896 -0.93637193 0.60701869 -330.29545 0 1716400 -330.29545 -330.29545 -0.25839439 -0.1555739 -0.26927177 -0.35033748 -330.29545 0 1716500 -330.29545 -330.29545 0.00056630721 0.00040428507 0.00072350434 0.00057113223 -330.29545 0 1716566 -330.29545 -330.29545 2.9736458e-05 2.6936066e-05 2.8620365e-05 3.3652944e-05 -330.29545 0 Loop time of 0.535837 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 = -330.283770865 -330.295447316 -330.295447316 Force two-norm initial, final = 1.50317 6.51237e-08 Force max component initial, final = 1.43931 4.17277e-08 Final line search alpha, max atom move = 1 4.17277e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41908 | 0.41908 | 0.41908 | 0.0 | 78.21 Neigh | 0.046277 | 0.046277 | 0.046277 | 0.0 | 8.64 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.45 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.12 Other | | 0.05125 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716566 -330.38133 -330.38133 -369.06015 -135.24582 77.914051 -1049.8487 -330.38133 0 1716600 -330.39123 -330.39123 29.09896 15.184376 18.794075 53.31843 -330.39123 0 1716700 -330.39176 -330.39176 0.71544397 0.031640021 0.16196293 1.9527289 -330.39176 0 1716800 -330.39176 -330.39176 0.010571784 0.23341949 0.1419058 -0.34360995 -330.39176 0 1716900 -330.39176 -330.39176 0.0024315611 -0.083733071 -0.083025795 0.17405355 -330.39176 0 1717000 -330.39176 -330.39176 -0.0011379693 0.00018012194 -0.00052541347 -0.0030686162 -330.39176 0 1717068 -330.39176 -330.39176 0.0066770657 0.0085772285 0.0064689302 0.0049850383 -330.39176 0 Loop time of 0.42474 on 1 procs for 502 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 = -330.381328936 -330.391762199 -330.391762199 Force two-norm initial, final = 1.3697 1.46885e-05 Force max component initial, final = 1.30094 1.06237e-05 Final line search alpha, max atom move = 1 1.06237e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3449 | 0.3449 | 0.3449 | 0.0 | 81.20 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 5.89 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.04052 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1717068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717068 -330.46293 -330.46293 -302.56132 -176.31012 118.44632 -849.82016 -330.46293 0 1717100 -330.47035 -330.47035 -124.03301 -117.2106 -112.32323 -142.5652 -330.47035 0 1717200 -330.47069 -330.47069 1.6547606 2.5368022 -2.1139165 4.541396 -330.47069 0 1717300 -330.47069 -330.47069 0.49456773 0.37791974 0.37541841 0.73036502 -330.47069 0 1717400 -330.47069 -330.47069 0.0024939543 -0.18864679 0.19251785 0.0036107998 -330.47069 0 1717500 -330.47069 -330.47069 0.071682685 0.062258605 0.089247537 0.063541913 -330.47069 0 1717600 -330.47069 -330.47069 0.0036987976 0.0045346786 0.0042781823 0.0022835319 -330.47069 0 1717675 -330.47069 -330.47069 4.60677e-06 -6.2597183e-05 -5.0043743e-05 0.00012646124 -330.47069 0 Loop time of 0.4773 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.462930866 -330.470693086 -330.470693086 Force two-norm initial, final = 1.13057 1.92136e-07 Force max component initial, final = 1.05276 1.56707e-07 Final line search alpha, max atom move = 1 1.56707e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39012 | 0.39012 | 0.39012 | 0.0 | 81.74 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 5.06 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.26 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.12 Other | | 0.04678 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1717675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717675 -330.52119 -330.52119 -192.17424 -192.7388 158.3988 -542.18274 -330.52119 0 1717700 -330.52466 -330.52466 12.8487 9.5422679 12.643169 16.360663 -330.52466 0 1717800 -330.52499 -330.52499 16.355323 20.383008 18.387654 10.295307 -330.52499 0 1717900 -330.525 -330.525 0.28691364 0.41883491 0.87096323 -0.4290572 -330.525 0 1718000 -330.525 -330.525 0.016930783 0.056162532 0.026824439 -0.032194622 -330.525 0 1718100 -330.525 -330.525 -0.059683096 -0.030461734 -0.063146933 -0.08544062 -330.525 0 1718200 -330.525 -330.525 -0.18325593 -0.14833067 -0.12924964 -0.27218748 -330.525 0 1718268 -330.525 -330.525 -0.0062053059 -0.00025110347 -0.00039039638 -0.017974418 -330.525 0 Loop time of 0.965534 on 1 procs for 593 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521191231 -330.525000962 -330.525000962 Force two-norm initial, final = 0.768431 3.52975e-05 Force max component initial, final = 0.671485 2.22661e-05 Final line search alpha, max atom move = 1 2.22661e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78052 | 0.78052 | 0.78052 | 0.0 | 80.84 Neigh | 0.054302 | 0.054302 | 0.054302 | 0.0 | 5.62 Comm | 0.017191 | 0.017191 | 0.017191 | 0.0 | 1.78 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.1128 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1718268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718268 -330.5521 -330.5521 -71.405412 -189.08581 193.23345 -218.36388 -330.5521 0 1718300 -330.55282 -330.55282 6.3827317 6.8836579 6.2260635 6.0384736 -330.55282 0 1718400 -330.55286 -330.55286 1.9526834 2.6249192 2.6286469 0.60448404 -330.55286 0 1718500 -330.55287 -330.55287 0.41120776 0.15639056 0.642242 0.43499072 -330.55287 0 1718600 -330.55287 -330.55287 1.0909795 0.31034231 1.5059925 1.4566036 -330.55287 0 1718700 -330.55287 -330.55287 -0.65832238 -0.98510264 -1.1518873 0.16202282 -330.55287 0 1718800 -330.55287 -330.55287 -0.26033747 -0.096594195 -0.13086625 -0.55355196 -330.55287 0 1718900 -330.55287 -330.55287 0.32185383 0.17765529 0.67875451 0.10915169 -330.55287 0 1719000 -330.55287 -330.55287 -0.2079536 -0.12185087 -0.42443023 -0.077579706 -330.55287 0 1719100 -330.55287 -330.55287 0.00034633476 0.00011512038 -5.7184876e-05 0.00098106878 -330.55287 0 1719172 -330.55287 -330.55287 1.9864005e-05 1.02627e-05 2.750419e-05 2.1825124e-05 -330.55287 0 Loop time of 0.814667 on 1 procs for 904 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 = -330.552100245 -330.552867151 -330.552867151 Force two-norm initial, final = 0.439823 5.29536e-08 Force max component initial, final = 0.270391 3.40444e-08 Final line search alpha, max atom move = 1 3.40444e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62425 | 0.62425 | 0.62425 | 0.0 | 76.63 Neigh | 0.063513 | 0.063513 | 0.063513 | 0.0 | 7.80 Comm | 0.022346 | 0.022346 | 0.022346 | 0.0 | 2.74 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.11 Other | | 0.1035 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1719172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719172 -330.55741 -330.55741 -9.6509424 -211.69594 214.16561 -31.422499 -330.55741 0 1719200 -330.55752 -330.55752 -0.41283059 -0.8627573 -0.38824051 0.012506059 -330.55752 0 1719300 -330.55752 -330.55752 0.38319852 -0.067626355 1.0559981 0.1612238 -330.55752 0 1719400 -330.55752 -330.55752 0.204799 0.21928119 0.36403627 0.031079545 -330.55752 0 1719500 -330.55752 -330.55752 0.25910733 0.027424298 0.49168425 0.25821344 -330.55752 0 1719600 -330.55752 -330.55752 0.001892746 -0.0063555102 0.0055158087 0.0065179394 -330.55752 0 1719699 -330.55752 -330.55752 0.0017226631 0.0024331041 0.0015241604 0.001210725 -330.55752 0 Loop time of 0.430923 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 = -330.557412751 -330.557524836 -330.557524836 Force two-norm initial, final = 0.37545 4.3565e-06 Force max component initial, final = 0.265173 3.01343e-06 Final line search alpha, max atom move = 1 3.01343e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36504 | 0.36504 | 0.36504 | 0.0 | 84.71 Neigh | 0.00804 | 0.00804 | 0.00804 | 0.0 | 1.87 Comm | 0.013361 | 0.013361 | 0.013361 | 0.0 | 3.10 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.13 Other | | 0.04385 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1719699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719699 -330.54304 -330.54304 28.784915 -231.27649 222.15533 95.475899 -330.54304 0 1719700 -330.54313 -330.54313 -90.595217 -91.966732 -73.064549 -106.75437 -330.54313 0 1719800 -330.54325 -330.54325 0.46954664 0.87138245 0.49686364 0.040393823 -330.54325 0 1719900 -330.54325 -330.54325 -0.13357079 -0.027443699 -0.27171706 -0.10155162 -330.54325 0 1720000 -330.54325 -330.54325 -0.047547562 -0.064619704 -0.031799624 -0.046223359 -330.54325 0 1720100 -330.54325 -330.54325 -0.030716958 -0.099371016 0.076016693 -0.068796551 -330.54325 0 1720200 -330.54325 -330.54325 0.0030233797 0.0035915517 0.0036566365 0.0018219509 -330.54325 0 1720300 -330.54325 -330.54325 1.3281771e-06 -4.0911099e-06 1.9560008e-07 7.8800411e-06 -330.54325 0 Loop time of 0.493423 on 1 procs for 601 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 = -330.543036617 -330.543250696 -330.543250696 Force two-norm initial, final = 0.416233 3.24873e-08 Force max component initial, final = 0.286357 9.75624e-09 Final line search alpha, max atom move = 1 9.75624e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41747 | 0.41747 | 0.41747 | 0.0 | 84.61 Neigh | 0.0098126 | 0.0098126 | 0.0098126 | 0.0 | 1.99 Comm | 0.015139 | 0.015139 | 0.015139 | 0.0 | 3.07 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.05025 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1720300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720300 -330.54721 -330.54721 -9.0303544 -1.6576452 3.3652005 -28.798618 -330.54721 0 1720400 -330.54722 -330.54722 -0.20462896 -0.18712039 -0.58296138 0.1561949 -330.54722 0 1720500 -330.54722 -330.54722 -0.20394846 -0.35098912 0.25131206 -0.51216831 -330.54722 0 1720600 -330.54722 -330.54722 -0.027313549 0.002000428 -0.044486297 -0.039454778 -330.54722 0 1720700 -330.54722 -330.54722 0.00090240908 0.00091263457 0.00090723034 0.00088736232 -330.54722 0 1720717 -330.54722 -330.54722 0.00041216853 0.00041206691 0.00039288563 0.00043155306 -330.54722 0 Loop time of 0.395512 on 1 procs for 417 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 = -330.547205796 -330.547216969 -330.547216969 Force two-norm initial, final = 0.0377496 9.859e-07 Force max component initial, final = 0.0356582 5.34353e-07 Final line search alpha, max atom move = 1 5.34353e-07 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33384 | 0.33384 | 0.33384 | 0.0 | 84.41 Neigh | 0.0035307 | 0.0035307 | 0.0035307 | 0.0 | 0.89 Comm | 0.01041 | 0.01041 | 0.01041 | 0.0 | 2.63 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.11 Other | | 0.04724 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1720717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720717 -330.51955 -330.51955 48.619755 -236.94806 214.53941 168.26792 -330.51955 0 1720800 -330.52003 -330.52003 -1.0635166 -1.1010953 -0.79054005 -1.2989144 -330.52003 0 1720900 -330.52003 -330.52003 0.01766868 0.21535454 0.076190174 -0.23853867 -330.52003 0 1721000 -330.52003 -330.52003 -0.39964442 -0.38233956 -0.52988301 -0.2867107 -330.52003 0 1721100 -330.52003 -330.52003 -0.0026559227 -0.0013387007 -0.0016730495 -0.0049560179 -330.52003 0 1721147 -330.52003 -330.52003 1.107844e-05 -0.014225106 0.02792883 -0.013670488 -330.52003 0 Loop time of 0.349131 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519554741 -330.520033338 -330.520033338 Force two-norm initial, final = 0.45262 4.24912e-05 Force max component initial, final = 0.293384 3.4574e-05 Final line search alpha, max atom move = 1 3.4574e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29344 | 0.29344 | 0.29344 | 0.0 | 84.05 Neigh | 0.0099912 | 0.0099912 | 0.0099912 | 0.0 | 2.86 Comm | 0.010681 | 0.010681 | 0.010681 | 0.0 | 3.06 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.13 Other | | 0.03449 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1721147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721147 -330.48442 -330.48442 60.937306 -222.80175 194.46649 211.14717 -330.48442 0 1721200 -330.48505 -330.48505 -3.4673036 -1.9685466 -22.435519 14.002155 -330.48505 0 1721300 -330.48507 -330.48507 -0.98102128 -2.8863482 -0.050281393 -0.0064342192 -330.48507 0 1721400 -330.48507 -330.48507 0.32067103 0.49120226 0.27117516 0.19963566 -330.48507 0 1721500 -330.48507 -330.48507 0.019865868 0.29481255 -0.10150423 -0.13371072 -330.48507 0 1721600 -330.48507 -330.48507 -0.00049318227 -1.8361797e-05 0.0013076968 -0.0027688819 -330.48507 0 1721700 -330.48507 -330.48507 -6.8114194e-05 -8.8308674e-05 -6.7685081e-05 -4.8348828e-05 -330.48507 0 1721800 -330.48507 -330.48507 2.1759318e-09 -1.3379375e-07 5.9862955e-08 8.0458588e-08 -330.48507 0 1721900 -330.48507 -330.48507 2.8898314e-09 2.2908164e-09 3.4133489e-09 2.9653288e-09 -330.48507 0 1721932 -330.48507 -330.48507 1.6763628e-09 2.9973025e-10 1.000299e-09 3.729059e-09 -330.48507 0 Loop time of 0.698221 on 1 procs for 785 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 = -330.484423686 -330.485073191 -330.485073191 Force two-norm initial, final = 0.458194 5.02292e-12 Force max component initial, final = 0.275882 4.61695e-12 Final line search alpha, max atom move = 1 4.61695e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5864 | 0.5864 | 0.5864 | 0.0 | 83.98 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 3.40 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 2.98 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.0663 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1721932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721932 -330.44704 -330.44704 70.022955 -187.0305 168.92317 228.17619 -330.44704 0 1722000 -330.44772 -330.44772 2.7402794 -2.2167418 -5.570834 16.008414 -330.44772 0 1722100 -330.44773 -330.44773 -0.090694015 -0.349499 0.0047963803 0.072620575 -330.44773 0 1722200 -330.44773 -330.44773 -0.028377761 -0.14200958 0.14595894 -0.08908265 -330.44773 0 1722300 -330.44773 -330.44773 0.00091536309 0.016931443 -0.0026739292 -0.011511424 -330.44773 0 1722400 -330.44773 -330.44773 0.00016441079 -5.6226789e-05 -0.00012968575 0.00067914491 -330.44773 0 1722500 -330.44773 -330.44773 -3.6297134e-06 -8.0389039e-05 6.5729037e-05 3.7708616e-06 -330.44773 0 1722540 -330.44773 -330.44773 -2.0924245e-05 -2.0826066e-05 -2.0615423e-05 -2.1331246e-05 -330.44773 0 Loop time of 0.521383 on 1 procs for 608 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.447042446 -330.447729258 -330.447729258 Force two-norm initial, final = 0.431218 4.50051e-08 Force max component initial, final = 0.282553 2.64119e-08 Final line search alpha, max atom move = 1 2.64119e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43385 | 0.43385 | 0.43385 | 0.0 | 83.21 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 4.47 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 3.03 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.13 Other | | 0.04768 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1722540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722540 -330.41204 -330.41204 78.542912 -123.72405 139.46171 219.89107 -330.41204 0 1722600 -330.41263 -330.41263 0.31285164 -2.734487 -1.1612256 4.8342676 -330.41263 0 1722700 -330.41264 -330.41264 0.29066669 0.56888187 0.18398847 0.11912974 -330.41264 0 1722800 -330.41264 -330.41264 1.0256836 -0.70245553 1.5770896 2.2024169 -330.41264 0 1722900 -330.41264 -330.41264 -0.016601946 -0.011941464 0.16358745 -0.20145182 -330.41264 0 1723000 -330.41264 -330.41264 0.038991716 0.094136083 0.094409804 -0.07157074 -330.41264 0 1723100 -330.41264 -330.41264 0.010201415 0.021673861 0.01963724 -0.010706856 -330.41264 0 1723200 -330.41264 -330.41264 0.018520918 0.014556411 0.019314417 0.021691926 -330.41264 0 1723300 -330.41264 -330.41264 0.0012393128 0.0022028815 -0.00056121504 0.002076272 -330.41264 0 1723400 -330.41264 -330.41264 7.3210113e-07 9.5247793e-07 1.3512631e-06 -1.0743767e-07 -330.41264 0 1723500 -330.41264 -330.41264 -8.3887144e-08 -1.149049e-07 -6.6243603e-08 -7.051293e-08 -330.41264 0 1723597 -330.41264 -330.41264 -4.046058e-10 -2.8716933e-09 9.1835221e-10 7.3952366e-10 -330.41264 0 Loop time of 0.855073 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412037697 -330.412644666 -330.412644666 Force two-norm initial, final = 0.368323 4.67283e-12 Force max component initial, final = 0.272311 3.55713e-12 Final line search alpha, max atom move = 1 3.55713e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72725 | 0.72725 | 0.72725 | 0.0 | 85.05 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 1.72 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 3.03 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.13 Other | | 0.08593 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1723597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723597 -330.38349 -330.38349 78.71964 -40.495536 101.62261 175.03185 -330.38349 0 1723600 -330.38353 -330.38353 90.453757 82.374749 64.065261 124.92126 -330.38353 0 1723700 -330.38388 -330.38388 3.881184 3.6001473 2.9414054 5.1019992 -330.38388 0 1723800 -330.38389 -330.38389 0.52914499 0.85334008 -0.23457787 0.96867275 -330.38389 0 1723900 -330.38389 -330.38389 0.25576431 0.53313393 0.21935162 0.014807386 -330.38389 0 1724000 -330.38389 -330.38389 0.041268457 0.04753542 0.040638459 0.035631492 -330.38389 0 1724006 -330.38389 -330.38389 0.0072502254 0.020354155 -0.031159196 0.032555717 -330.38389 0 Loop time of 0.340421 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383491347 -330.383885513 -330.383885513 Force two-norm initial, final = 0.26629 6.30227e-05 Force max component initial, final = 0.216773 4.03184e-05 Final line search alpha, max atom move = 1 4.03184e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2803 | 0.2803 | 0.2803 | 0.0 | 82.34 Neigh | 0.015378 | 0.015378 | 0.015378 | 0.0 | 4.52 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 3.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.03339 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1724006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724006 -330.36444 -330.36444 58.544038 16.437495 57.486386 101.70823 -330.36444 0 1724100 -330.3646 -330.3646 -0.44285855 -0.33717329 1.1809292 -2.1723316 -330.3646 0 1724200 -330.3646 -330.3646 0.096429016 0.19043812 0.072289293 0.026559637 -330.3646 0 1724300 -330.3646 -330.3646 0.064143351 -0.0079884077 0.118757 0.081661464 -330.3646 0 1724400 -330.3646 -330.3646 0.14161427 0.15423681 0.13061646 0.13998955 -330.3646 0 1724500 -330.3646 -330.3646 -0.00013266275 -0.014336196 0.003457271 0.010480937 -330.3646 0 1724592 -330.3646 -330.3646 1.8682017e-05 2.2127119e-05 1.1280646e-05 2.2638285e-05 -330.3646 0 Loop time of 0.470163 on 1 procs for 586 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 = -330.364437472 -330.364598651 -330.364598651 Force two-norm initial, final = 0.154005 5.30151e-08 Force max component initial, final = 0.125973 2.80393e-08 Final line search alpha, max atom move = 1 2.80393e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39463 | 0.39463 | 0.39463 | 0.0 | 83.93 Neigh | 0.014063 | 0.014063 | 0.014063 | 0.0 | 2.99 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 3.12 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04613 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1724592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724592 -330.35643 -330.35643 6.6229085 8.6885807 7.1648924 4.0152524 -330.35643 0 1724600 -330.35645 -330.35645 0.27946607 -10.302915 2.6051304 8.536183 -330.35645 0 1724700 -330.35645 -330.35645 0.32356219 0.55749422 0.25453259 0.15865977 -330.35645 0 1724800 -330.35645 -330.35645 0.26158467 0.14668983 0.49374727 0.1443169 -330.35645 0 1724900 -330.35645 -330.35645 0.25561854 0.55559344 0.00073963954 0.21052254 -330.35645 0 1725000 -330.35645 -330.35645 0.0006906179 0.000869913 -0.0003044748 0.0015064155 -330.35645 0 1725048 -330.35645 -330.35645 -0.010829034 -0.01143662 -0.0042942634 -0.016756217 -330.35645 0 Loop time of 0.347073 on 1 procs for 456 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 = -330.356434614 -330.356452048 -330.356452048 Force two-norm initial, final = 0.0222248 2.57204e-05 Force max component initial, final = 0.010762 2.07552e-05 Final line search alpha, max atom move = 1 2.07552e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29693 | 0.29693 | 0.29693 | 0.0 | 85.55 Neigh | 0.0045187 | 0.0045187 | 0.0045187 | 0.0 | 1.30 Comm | 0.010594 | 0.010594 | 0.010594 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.14 Other | | 0.03445 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1725048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725048 -330.35979 -330.35979 -58.471139 -29.866835 -44.7161 -100.83048 -330.35979 0 1725100 -330.35986 -330.35986 -0.53697056 -0.8390782 -0.80594124 0.034107765 -330.35986 0 1725200 -330.35987 -330.35987 -0.3488048 -0.064405457 -0.44647703 -0.53553193 -330.35987 0 1725300 -330.35987 -330.35987 -0.0079775636 -0.0070525585 -0.021026355 0.0041462223 -330.35987 0 1725400 -330.35987 -330.35987 -0.00089319321 -0.0032576044 0.0010452259 -0.0004672012 -330.35987 0 1725500 -330.35987 -330.35987 -9.2046828e-07 -6.2695801e-07 -6.5375077e-07 -1.4806961e-06 -330.35987 0 1725600 -330.35987 -330.35987 2.8933883e-08 1.1123699e-08 3.9264789e-08 3.6413161e-08 -330.35987 0 1725626 -330.35987 -330.35987 -6.0334462e-11 8.0011858e-09 -4.3242631e-09 -3.8579261e-09 -330.35987 0 Loop time of 0.448169 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 = -330.359786406 -330.359866165 -330.359866165 Force two-norm initial, final = 0.14429 1.25079e-11 Force max component initial, final = 0.124894 9.91021e-12 Final line search alpha, max atom move = 1 9.91021e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37961 | 0.37961 | 0.37961 | 0.0 | 84.70 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 2.35 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.03 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.13 Other | | 0.04373 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1725626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725626 -330.37409 -330.37409 -104.6181 -29.445698 -91.840007 -192.56861 -330.37409 0 1725700 -330.3744 -330.3744 18.633214 11.984078 18.137385 25.77818 -330.3744 0 1725800 -330.37441 -330.37441 1.5648603 1.7595899 1.5023641 1.4326268 -330.37441 0 1725900 -330.37441 -330.37441 -0.040220878 0.10442729 -0.23205184 0.0069619113 -330.37441 0 1726000 -330.37441 -330.37441 0.23488587 0.12196593 0.29278625 0.28990542 -330.37441 0 1726100 -330.37441 -330.37441 4.0959583e-06 -0.0019905944 0.0004756547 0.0015272276 -330.37441 0 1726200 -330.37441 -330.37441 -2.450961e-06 3.580291e-05 -1.0696819e-05 -3.2458974e-05 -330.37441 0 1726300 -330.37441 -330.37441 1.4382238e-06 1.7591069e-06 3.3904902e-07 2.2165154e-06 -330.37441 0 1726400 -330.37441 -330.37441 1.595572e-08 8.3709949e-08 -7.3683703e-08 3.7840914e-08 -330.37441 0 1726418 -330.37441 -330.37441 5.7408104e-09 1.7460573e-09 1.4363986e-08 1.112388e-09 -330.37441 0 Loop time of 0.65775 on 1 procs for 792 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374085754 -330.374412396 -330.374412396 Force two-norm initial, final = 0.273223 1.97232e-11 Force max component initial, final = 0.238511 1.7789e-11 Final line search alpha, max atom move = 1 1.7789e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54866 | 0.54866 | 0.54866 | 0.0 | 83.41 Neigh | 0.026119 | 0.026119 | 0.026119 | 0.0 | 3.97 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 3.07 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.12 Other | | 0.06181 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1726418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726418 -330.39776 -330.39776 -121.8297 30.06173 -132.22781 -263.32301 -330.39776 0 1726500 -330.3984 -330.3984 -0.71432421 -3.3697541 -1.3682063 2.5949878 -330.3984 0 1726600 -330.3984 -330.3984 0.29303052 -0.051297114 -0.081743736 1.0121324 -330.3984 0 1726700 -330.3984 -330.3984 0.19176573 0.48925944 -0.16829748 0.25433522 -330.3984 0 1726800 -330.3984 -330.3984 0.044004999 0.026667123 0.1791847 -0.07383683 -330.3984 0 1726900 -330.3984 -330.3984 0.060446208 0.19884532 -0.032494559 0.014987859 -330.3984 0 1727000 -330.3984 -330.3984 0.088412017 0.061152214 0.067059881 0.13702396 -330.3984 0 1727100 -330.3984 -330.3984 0.070646013 0.041373588 0.11016723 0.060397217 -330.3984 0 1727193 -330.3984 -330.3984 5.5269099e-05 -0.0019623521 -0.00014260163 0.0022707611 -330.3984 0 Loop time of 0.629213 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.397764591 -330.398404794 -330.398404794 Force two-norm initial, final = 0.375907 3.81056e-06 Force max component initial, final = 0.326113 2.81238e-06 Final line search alpha, max atom move = 1 2.81238e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52946 | 0.52946 | 0.52946 | 0.0 | 84.15 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 2.86 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 3.06 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.12 Other | | 0.06161 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1727193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727193 -330.42798 -330.42798 -126.651 104.02667 -168.1694 -315.81027 -330.42798 0 1727200 -330.42861 -330.42861 -33.550901 4.8972481 -106.89608 1.3461282 -330.42861 0 1727300 -330.42893 -330.42893 0.092930171 -2.584655 5.4552171 -2.5917717 -330.42893 0 1727400 -330.42893 -330.42893 0.4336259 0.22538105 1.4442219 -0.36872527 -330.42893 0 1727500 -330.42893 -330.42893 0.11484829 0.13462634 0.19939244 0.010526079 -330.42893 0 1727600 -330.42893 -330.42893 -0.00027948106 1.8426256e-06 -0.00064180361 -0.0001984822 -330.42893 0 1727700 -330.42893 -330.42893 -2.1021091e-06 1.3960462e-06 -1.2585123e-05 4.882749e-06 -330.42893 0 1727800 -330.42893 -330.42893 3.4864534e-07 3.9932863e-07 3.8237271e-07 2.6423469e-07 -330.42893 0 1727840 -330.42893 -330.42893 1.358785e-08 2.6535937e-08 1.7109185e-08 -2.8815713e-09 -330.42893 0 Loop time of 0.588217 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 = -330.427984405 -330.428931649 -330.428931649 Force two-norm initial, final = 0.471499 4.04404e-11 Force max component initial, final = 0.391068 3.2849e-11 Final line search alpha, max atom move = 1 3.2849e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47591 | 0.47591 | 0.47591 | 0.0 | 80.91 Neigh | 0.036108 | 0.036108 | 0.036108 | 0.0 | 6.14 Comm | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.22 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.05642 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727840 -330.46125 -330.46125 -125.08268 156.36091 -196.7681 -334.84087 -330.46125 0 1727900 -330.46232 -330.46232 6.2559612 21.578351 6.7372079 -9.5476751 -330.46232 0 1728000 -330.46238 -330.46238 0.30276169 0.28930743 0.38595905 0.23301859 -330.46238 0 1728100 -330.46238 -330.46238 0.0059168431 -0.019941065 0.041130434 -0.0034388395 -330.46238 0 1728200 -330.46238 -330.46238 0.0011964338 0.0043100152 -0.0016015531 0.00088083917 -330.46238 0 1728281 -330.46238 -330.46238 -0.0038979403 -0.0029065835 -0.0090523646 0.00026512729 -330.46238 0 Loop time of 0.404225 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461253667 -330.462379859 -330.462379859 Force two-norm initial, final = 0.527811 1.18095e-05 Force max component initial, final = 0.414579 1.1208e-05 Final line search alpha, max atom move = 1 1.1208e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32166 | 0.32166 | 0.32166 | 0.0 | 79.57 Neigh | 0.030956 | 0.030956 | 0.030956 | 0.0 | 7.66 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 3.27 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.12 Other | | 0.03785 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1728281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728281 -330.49327 -330.49327 -123.33764 189.71354 -227.294 -332.43246 -330.49327 0 1728300 -330.49407 -330.49407 -88.962682 -28.658266 -113.23166 -124.99812 -330.49407 0 1728400 -330.49431 -330.49431 -1.1650549 1.3652431 -2.9854101 -1.8749978 -330.49431 0 1728500 -330.49431 -330.49431 1.0441816 2.8127151 0.20692593 0.11290374 -330.49431 0 1728600 -330.49431 -330.49431 0.19823988 0.14750679 0.34493536 0.10227748 -330.49431 0 1728700 -330.49431 -330.49431 0.0095125161 -0.012545445 0.046882943 -0.0057999502 -330.49431 0 1728800 -330.49431 -330.49431 0.00251281 0.0099695935 -0.012207593 0.0097764294 -330.49431 0 1728900 -330.49431 -330.49431 0.0014524482 0.0076411921 -0.0017774265 -0.0015064209 -330.49431 0 1728929 -330.49431 -330.49431 -0.00022513043 0.00050454179 -0.00062145308 -0.00055847999 -330.49431 0 Loop time of 0.551088 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 = -330.493266314 -330.49431212 -330.49431212 Force two-norm initial, final = 0.559575 1.36158e-06 Force max component initial, final = 0.411541 7.6938e-07 Final line search alpha, max atom move = 1 7.6938e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4547 | 0.4547 | 0.4547 | 0.0 | 82.51 Neigh | 0.025382 | 0.025382 | 0.025382 | 0.0 | 4.61 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.12 Other | | 0.05285 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1728929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728929 -330.51823 -330.51823 -97.143736 216.38207 -246.54879 -261.26449 -330.51823 0 1729000 -330.51892 -330.51892 0.6069482 -0.96670449 2.8997533 -0.11220417 -330.51892 0 1729100 -330.51895 -330.51895 -0.6152228 -0.80394473 0.49181949 -1.5335432 -330.51895 0 1729200 -330.51895 -330.51895 -0.44535775 -0.56949323 -0.46418049 -0.30239953 -330.51895 0 1729300 -330.51895 -330.51895 -0.0025180838 -0.0231225 0.032107058 -0.01653881 -330.51895 0 1729400 -330.51895 -330.51895 -0.00030820495 -0.0010581675 0.00039362699 -0.0002600743 -330.51895 0 1729500 -330.51895 -330.51895 -3.3060796e-05 -8.8354347e-05 5.2004169e-05 -6.2832211e-05 -330.51895 0 1729600 -330.51895 -330.51895 -3.1872059e-06 -5.6065136e-06 9.7715005e-08 -4.0528193e-06 -330.51895 0 1729700 -330.51895 -330.51895 -1.3785121e-09 -1.0240223e-08 -4.5422385e-08 5.1527072e-08 -330.51895 0 1729747 -330.51895 -330.51895 -4.3443747e-09 8.49642e-11 -4.5065813e-09 -8.6115071e-09 -330.51895 0 Loop time of 0.719245 on 1 procs for 818 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518228393 -330.518947455 -330.518947455 Force two-norm initial, final = 0.524694 1.52253e-11 Force max component initial, final = 0.323396 1.06607e-11 Final line search alpha, max atom move = 1 1.06607e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59224 | 0.59224 | 0.59224 | 0.0 | 82.34 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 4.42 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 3.11 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.07182 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1729747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729747 -330.52917 -330.52917 -39.142138 238.21138 -248.84133 -106.79646 -330.52917 0 1729800 -330.5294 -330.5294 -0.37624941 4.28792 2.8256039 -8.2422721 -330.5294 0 1729900 -330.52941 -330.52941 -1.4363861 -0.62186251 -0.11251295 -3.5747829 -330.52941 0 1730000 -330.52941 -330.52941 -0.50075297 -0.85817318 -0.020270596 -0.62381515 -330.52941 0 1730100 -330.52941 -330.52941 0.9252437 -0.54169923 3.5490156 -0.23158524 -330.52941 0 1730200 -330.52941 -330.52941 -0.018423481 -0.076773807 0.26317037 -0.241667 -330.52941 0 1730300 -330.52941 -330.52941 1.7360383e-05 0.00091987485 -0.00031549031 -0.00055230339 -330.52941 0 1730400 -330.52941 -330.52941 -5.0205344e-06 0.00019676697 -0.0001315876 -8.0240969e-05 -330.52941 0 1730500 -330.52941 -330.52941 6.4311524e-08 -1.6671203e-08 1.3454468e-07 7.5061094e-08 -330.52941 0 1730600 -330.52941 -330.52941 -1.2828092e-08 -1.3205917e-08 -1.2845562e-08 -1.2432797e-08 -330.52941 0 1730620 -330.52941 -330.52941 3.9675803e-09 2.6160124e-09 4.931748e-09 4.3549804e-09 -330.52941 0 Loop time of 0.708931 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 = -330.529171435 -330.529408796 -330.529408796 Force two-norm initial, final = 0.447756 9.0322e-12 Force max component initial, final = 0.307987 6.10561e-12 Final line search alpha, max atom move = 1 6.10561e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 85.62 Neigh | 0.0091496 | 0.0091496 | 0.0091496 | 0.0 | 1.29 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 3.00 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.13 Other | | 0.07051 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1730620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730620 -330.51916 -330.51916 45.271378 253.40719 -237.25527 119.66222 -330.51916 0 1730700 -330.51944 -330.51944 1.8972616 15.852027 -3.5959429 -6.5642996 -330.51944 0 1730800 -330.51944 -330.51944 1.4296268 0.85437672 2.6128426 0.82166106 -330.51944 0 1730900 -330.51944 -330.51944 -0.0094178663 -0.033865036 -0.19289746 0.19850889 -330.51944 0 1731000 -330.51945 -330.51945 -0.30172872 -0.31382021 -0.29117359 -0.30019236 -330.51945 0 1731100 -330.51945 -330.51945 -8.4108259e-05 -0.001963312 0.0021106712 -0.00039968406 -330.51945 0 1731200 -330.51945 -330.51945 -1.2122481e-06 -1.4539986e-06 -8.5744399e-07 -1.3253017e-06 -330.51945 0 1731300 -330.51945 -330.51945 -5.1327321e-09 -3.0448981e-09 -3.8273262e-09 -8.5259719e-09 -330.51945 0 1731352 -330.51945 -330.51945 1.4055286e-09 -5.6392707e-09 -1.0905176e-09 1.0946374e-08 -330.51945 0 Loop time of 0.573129 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 = -330.519155506 -330.519445098 -330.519445098 Force two-norm initial, final = 0.456708 1.56812e-11 Force max component initial, final = 0.313626 1.35469e-11 Final line search alpha, max atom move = 1 1.35469e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48977 | 0.48977 | 0.48977 | 0.0 | 85.46 Neigh | 0.0093822 | 0.0093822 | 0.0093822 | 0.0 | 1.64 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 3.01 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.05588 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1731352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731352 -330.48148 -330.48148 230.24073 322.90453 -209.58415 577.40181 -330.48148 0 1731400 -330.48427 -330.48427 7.823825 8.3173339 13.039455 2.114686 -330.48427 0 1731500 -330.48438 -330.48438 6.199468 7.7280882 11.541317 -0.67100148 -330.48438 0 1731600 -330.48439 -330.48439 -0.078630776 0.48694526 -0.040434028 -0.68240356 -330.48439 0 1731700 -330.48439 -330.48439 -0.072252047 -0.12899998 0.0060171473 -0.09377331 -330.48439 0 1731800 -330.48439 -330.48439 0.0030616771 0.0031296551 0.0030977018 0.0029576744 -330.48439 0 1731829 -330.48439 -330.48439 3.9400103e-06 -1.3955263e-05 1.6410438e-05 9.3648561e-06 -330.48439 0 Loop time of 0.416278 on 1 procs for 477 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 = -330.481477027 -330.484388059 -330.484388059 Force two-norm initial, final = 0.882607 3.28556e-07 Force max component initial, final = 0.714642 1.08065e-07 Final line search alpha, max atom move = 1 1.08065e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32393 | 0.32393 | 0.32393 | 0.0 | 77.82 Neigh | 0.035948 | 0.035948 | 0.035948 | 0.0 | 8.64 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 4.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.11 Other | | 0.03596 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731829 -330.41437 -330.41437 428.85719 363.69555 -167.88304 1090.7591 -330.41437 0 1731900 -330.42279 -330.42279 28.571195 14.704545 62.213605 8.7954334 -330.42279 0 1732000 -330.42298 -330.42298 -2.9103063 1.0700316 -3.0753639 -6.7255865 -330.42298 0 1732100 -330.42298 -330.42298 2.0712093 2.5653917 1.6989855 1.9492506 -330.42298 0 1732200 -330.42298 -330.42298 0.65303982 0.47775396 0.46383106 1.0175344 -330.42298 0 1732300 -330.42298 -330.42298 0.16972133 0.40839573 0.38396078 -0.28319252 -330.42298 0 1732400 -330.42298 -330.42298 0.054940841 0.017124431 0.015093625 0.13260447 -330.42298 0 1732500 -330.42298 -330.42298 0.064589427 0.10967412 0.037990429 0.046103735 -330.42298 0 1732600 -330.42298 -330.42298 -0.00083607481 0.0088757022 0.033530302 -0.044914229 -330.42298 0 1732700 -330.42298 -330.42298 -1.8244944e-06 -3.9606651e-06 5.7771439e-06 -7.2899621e-06 -330.42298 0 1732800 -330.42298 -330.42298 -3.17418e-06 -8.1907235e-07 -6.0861824e-06 -2.6172853e-06 -330.42298 0 1732858 -330.42298 -330.42298 -1.2595068e-08 -2.7990245e-08 -5.9423421e-08 4.9628461e-08 -330.42298 0 Loop time of 0.881747 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41437212 -330.42298248 -330.42298248 Force two-norm initial, final = 1.48688 2.59995e-10 Force max component initial, final = 1.35026 7.3608e-11 Final line search alpha, max atom move = 1 7.3608e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73123 | 0.73123 | 0.73123 | 0.0 | 82.93 Neigh | 0.036532 | 0.036532 | 0.036532 | 0.0 | 4.14 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 3.09 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.12 Other | | 0.0855 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1732858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732858 -330.32804 -330.32804 513.29799 298.94398 -120.91828 1361.8683 -330.32804 0 1732900 -330.34029 -330.34029 3.7213654 11.821327 -13.244243 12.587012 -330.34029 0 1733000 -330.34066 -330.34066 -1.0485967 -0.76325842 -0.06110556 -2.321426 -330.34066 0 1733100 -330.34067 -330.34067 0.070577801 1.9353585 -2.0571252 0.33350008 -330.34067 0 1733200 -330.34067 -330.34067 0.78376103 1.1611072 0.32581998 0.86435589 -330.34067 0 1733300 -330.34067 -330.34067 -0.022311971 -0.076653224 -0.010869823 0.020587136 -330.34067 0 1733400 -330.34067 -330.34067 -0.028551105 -0.036183629 -0.016187102 -0.033282585 -330.34067 0 1733500 -330.34067 -330.34067 -0.0011490838 -0.0031286765 -0.00062934229 0.00031076731 -330.34067 0 1733554 -330.34067 -330.34067 -0.00099437257 -0.00058384192 -0.0018740949 -0.00052518093 -330.34067 0 Loop time of 0.681611 on 1 procs for 696 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 = -330.328035713 -330.340667432 -330.340667432 Force two-norm initial, final = 1.79611 2.53014e-06 Force max component initial, final = 1.68637 2.32202e-06 Final line search alpha, max atom move = 1 2.32202e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5281 | 0.5281 | 0.5281 | 0.0 | 77.48 Neigh | 0.036581 | 0.036581 | 0.036581 | 0.0 | 5.37 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.84 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.11 Other | | 0.09667 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733554 -330.2308 -330.2308 538.11963 208.27374 -76.136878 1482.222 -330.2308 0 1733600 -330.24494 -330.24494 5.7896075 2.7470595 33.376371 -18.754607 -330.24494 0 1733700 -330.24525 -330.24525 0.89855722 0.1035838 -0.15062873 2.7427166 -330.24525 0 1733800 -330.24525 -330.24525 0.16988721 0.21586638 0.060092382 0.23370287 -330.24525 0 1733900 -330.24525 -330.24525 0.15535809 0.30715124 0.20825768 -0.049334643 -330.24525 0 1734000 -330.24525 -330.24525 -0.0069115 -0.2015957 0.0036349696 0.17722623 -330.24525 0 1734100 -330.24525 -330.24525 0.00034412349 -1.1268859e-05 -0.0015369421 0.0025805814 -330.24525 0 1734161 -330.24525 -330.24525 -0.00096699629 -0.00131052 -0.0011214906 -0.00046897829 -330.24525 0 Loop time of 0.546544 on 1 procs for 607 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 = -330.230801002 -330.245253086 -330.245253086 Force two-norm initial, final = 1.92652 2.78057e-06 Force max component initial, final = 1.83605 1.62432e-06 Final line search alpha, max atom move = 1 1.62432e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44236 | 0.44236 | 0.44236 | 0.0 | 80.94 Neigh | 0.03367 | 0.03367 | 0.03367 | 0.0 | 6.16 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.21 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.0522 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 79 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 : 1734161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734161 -330.12969 -330.12969 542.36494 138.0177 -32.989695 1522.0668 -330.12969 0 1734200 -330.14393 -330.14393 -13.497512 27.702075 -36.994676 -31.199936 -330.14393 0 1734300 -330.14443 -330.14443 -1.1536119 -1.3669212 -2.0537923 -0.040122172 -330.14443 0 1734400 -330.14443 -330.14443 0.051329745 0.24844107 0.25854708 -0.35299891 -330.14443 0 1734500 -330.14443 -330.14443 0.16600669 0.61092223 -0.1315142 0.018612036 -330.14443 0 1734600 -330.14443 -330.14443 -0.00033909167 0.012112019 -0.016321957 0.0031926627 -330.14443 0 1734700 -330.14443 -330.14443 1.829629e-07 -1.5220295e-05 -3.8673925e-06 1.9636576e-05 -330.14443 0 1734800 -330.14443 -330.14443 -8.2580324e-07 -1.31e-06 4.9805867e-07 -1.6654684e-06 -330.14443 0 1734835 -330.14443 -330.14443 5.5460512e-08 5.8152972e-08 5.5912414e-08 5.2316151e-08 -330.14443 0 Loop time of 0.578718 on 1 procs for 674 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.129685378 -330.14443128 -330.14443128 Force two-norm initial, final = 1.96579 1.27122e-10 Force max component initial, final = 1.88612 7.21078e-11 Final line search alpha, max atom move = 1 7.21078e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47009 | 0.47009 | 0.47009 | 0.0 | 81.23 Neigh | 0.034527 | 0.034527 | 0.034527 | 0.0 | 5.97 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 3.19 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.13 Other | | 0.05478 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 82 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 : 1734835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734835 -330.03118 -330.03118 537.12653 98.625136 5.7542874 1507.0002 -330.03118 0 1734900 -330.04496 -330.04496 -31.951483 7.9150664 7.6717438 -111.44126 -330.04496 0 1735000 -330.04513 -330.04513 6.8609414 12.922526 3.3450234 4.3152744 -330.04513 0 1735100 -330.04513 -330.04513 13.583661 19.749362 8.4926101 12.509011 -330.04513 0 1735200 -330.04514 -330.04514 -0.99176359 -0.73449628 -1.1674535 -1.073341 -330.04514 0 1735300 -330.04514 -330.04514 0.025181328 0.053703129 0.016928065 0.0049127905 -330.04514 0 1735400 -330.04514 -330.04514 -0.0067001428 -0.0072136946 -0.0027300825 -0.010156651 -330.04514 0 1735450 -330.04514 -330.04514 2.3504712e-05 -2.5975909e-05 3.4418098e-05 6.2071947e-05 -330.04514 0 Loop time of 0.543966 on 1 procs for 615 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 = -330.031179323 -330.045135133 -330.045135133 Force two-norm initial, final = 1.94133 1.76649e-07 Force max component initial, final = 1.86818 7.69309e-08 Final line search alpha, max atom move = 1 7.69309e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 78.14 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 9.35 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 3.33 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.0491 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1735450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735450 -329.9402 -329.9402 510.5833 66.450867 28.951257 1436.3478 -329.9402 0 1735500 -329.95223 -329.95223 31.13121 33.20158 -15.825329 76.017378 -329.95223 0 1735600 -329.95246 -329.95246 -0.84446979 -2.3073046 0.48366788 -0.70977268 -329.95246 0 1735700 -329.95246 -329.95246 0.12195243 0.20152592 0.011411217 0.15292016 -329.95246 0 1735780 -329.95246 -329.95246 0.025030781 0.081563835 -0.014464644 0.0079931502 -329.95246 0 Loop time of 0.309355 on 1 procs for 330 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 = -329.940200316 -329.952464925 -329.952464925 Force two-norm initial, final = 1.84766 0.000103427 Force max component initial, final = 1.78132 0.000101213 Final line search alpha, max atom move = 1 0.000101213 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22634 | 0.22634 | 0.22634 | 0.0 | 73.16 Neigh | 0.045198 | 0.045198 | 0.045198 | 0.0 | 14.61 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 3.54 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.11 Other | | 0.02648 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1735780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735780 -329.85882 -329.85882 456.12017 21.168418 32.3745 1314.8176 -329.85882 0 1735800 -329.8682 -329.8682 -203.79623 -137.14158 -205.32519 -268.92193 -329.8682 0 1735900 -329.86882 -329.86882 -9.0163805 -14.388613 -11.929779 -0.73074971 -329.86882 0 1736000 -329.86883 -329.86883 0.68636709 1.2076438 0.34518905 0.50626837 -329.86883 0 1736100 -329.86883 -329.86883 -0.0067400132 -0.057967188 0.02110498 0.016642168 -329.86883 0 1736200 -329.86883 -329.86883 0.007815798 0.0085227809 0.0010502521 0.013874361 -329.86883 0 1736300 -329.86883 -329.86883 7.3549339e-05 0.00020070282 6.5946278e-05 -4.6001085e-05 -329.86883 0 1736400 -329.86883 -329.86883 1.1870798e-08 3.8214738e-09 5.0484827e-09 2.6742438e-08 -329.86883 0 1736500 -329.86883 -329.86883 9.3241227e-09 1.6643653e-09 2.1134878e-08 5.1731246e-09 -329.86883 0 1736570 -329.86883 -329.86883 5.2889405e-10 -2.0954977e-10 1.5317271e-09 2.6450479e-10 -329.86883 0 Loop time of 0.701099 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858823151 -329.868828863 -329.868828863 Force two-norm initial, final = 1.6892 3.42058e-12 Force max component initial, final = 1.63126 1.90101e-12 Final line search alpha, max atom move = 1 1.90101e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57679 | 0.57679 | 0.57679 | 0.0 | 82.27 Neigh | 0.032518 | 0.032518 | 0.032518 | 0.0 | 4.64 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 3.16 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.13 Other | | 0.06855 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1736570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736570 -329.78701 -329.78701 389.3165 -24.268789 28.308506 1163.9098 -329.78701 0 1736600 -329.79437 -329.79437 5.7511845 -9.3117653 32.565908 -6.0005893 -329.79437 0 1736700 -329.79469 -329.79469 -7.7549898 -8.5616777 -5.1966652 -9.5066265 -329.79469 0 1736800 -329.7947 -329.7947 2.1685732 2.2657673 2.470333 1.7696193 -329.7947 0 1736900 -329.7947 -329.7947 -0.12499593 -0.033483883 -0.47476951 0.1332656 -329.7947 0 1737000 -329.7947 -329.7947 -0.34304213 -0.34807542 -0.27901405 -0.40203692 -329.7947 0 1737100 -329.7947 -329.7947 -0.0034193395 -0.0036246306 0.00060029094 -0.0072336787 -329.7947 0 1737200 -329.7947 -329.7947 2.4965096e-07 -0.0004877711 7.1056939e-06 0.00048141436 -329.7947 0 1737286 -329.7947 -329.7947 3.6609777e-09 -1.1224367e-05 1.1140743e-05 9.4607064e-08 -329.7947 0 Loop time of 0.937619 on 1 procs for 716 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787006885 -329.794700833 -329.794700833 Force two-norm initial, final = 1.49494 1.98637e-08 Force max component initial, final = 1.44455 1.39374e-08 Final line search alpha, max atom move = 1 1.39374e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77236 | 0.77236 | 0.77236 | 0.0 | 82.37 Neigh | 0.055282 | 0.055282 | 0.055282 | 0.0 | 5.90 Comm | 0.018238 | 0.018238 | 0.018238 | 0.0 | 1.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.0909 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1737286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737286 -329.7244 -329.7244 325.84997 -51.879018 27.749727 1001.6792 -329.7244 0 1737300 -329.72941 -329.72941 47.70807 52.369182 28.748627 62.006402 -329.72941 0 1737400 -329.73003 -329.73003 -1.4014345 -4.4390065 -0.67663859 0.91134155 -329.73003 0 1737500 -329.73004 -329.73004 0.65498394 0.68404357 0.72102331 0.55988494 -329.73004 0 1737600 -329.73004 -329.73004 -0.0015640726 -0.013764087 -0.015676484 0.024748353 -329.73004 0 1737700 -329.73004 -329.73004 -4.3279114e-06 -6.2935554e-05 4.2353998e-05 7.5978216e-06 -329.73004 0 1737779 -329.73004 -329.73004 1.3653789e-08 -3.2839921e-07 3.0288876e-07 6.6471823e-08 -329.73004 0 Loop time of 0.383709 on 1 procs for 493 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 = -329.724399624 -329.730036664 -329.730036664 Force two-norm initial, final = 1.28774 6.25512e-10 Force max component initial, final = 1.2436 4.07881e-10 Final line search alpha, max atom move = 1 4.07881e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31519 | 0.31519 | 0.31519 | 0.0 | 82.14 Neigh | 0.021277 | 0.021277 | 0.021277 | 0.0 | 5.55 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 3.16 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.12 Other | | 0.03457 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1737779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737779 -329.67104 -329.67104 269.39757 -58.966738 31.692092 835.46735 -329.67104 0 1737800 -329.67466 -329.67466 119.47354 116.11736 95.746224 146.55702 -329.67466 0 1737900 -329.67495 -329.67495 30.658583 20.974867 34.21422 36.786663 -329.67495 0 1738000 -329.67495 -329.67495 1.7672191 0.27061109 2.7372223 2.293824 -329.67495 0 1738100 -329.67495 -329.67495 0.35284847 0.39040774 0.30928419 0.35885348 -329.67495 0 1738200 -329.67495 -329.67495 0.035182984 -0.0049736445 0.076595817 0.03392678 -329.67495 0 1738300 -329.67495 -329.67495 0.13832176 0.18166871 0.10384053 0.12945604 -329.67495 0 1738400 -329.67495 -329.67495 0.13286305 0.24110579 0.055416934 0.10206643 -329.67495 0 1738500 -329.67495 -329.67495 -0.0041891091 -0.019813812 -0.0086460648 0.015892549 -329.67495 0 1738600 -329.67495 -329.67495 -0.0074068224 -0.0088455914 -0.0079576046 -0.0054172712 -329.67495 0 1738700 -329.67495 -329.67495 -9.4024702e-05 -0.00021086943 -3.9399683e-05 -3.1804993e-05 -329.67495 0 1738800 -329.67495 -329.67495 -2.9425357e-07 -7.2738387e-06 4.4645501e-06 1.9265278e-06 -329.67495 0 1738900 -329.67495 -329.67495 -1.4577094e-07 -2.6414037e-07 -1.827616e-07 9.5891571e-09 -329.67495 0 1738904 -329.67495 -329.67495 1.6248601e-07 2.1322511e-07 9.3174077e-08 1.8105886e-07 -329.67495 0 Loop time of 0.991343 on 1 procs for 1125 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671040007 -329.674949969 -329.674949969 Force two-norm initial, final = 1.07543 3.69088e-10 Force max component initial, final = 1.03752 2.64886e-10 Final line search alpha, max atom move = 1 2.64886e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83583 | 0.83583 | 0.83583 | 0.0 | 84.31 Neigh | 0.03092 | 0.03092 | 0.03092 | 0.0 | 3.12 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 3.99 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.11 Other | | 0.08374 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 83 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 : 1738904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738904 -329.62727 -329.62727 218.27848 -48.998668 35.907047 667.92705 -329.62727 0 1739000 -329.62977 -329.62977 -2.6499226 12.463964 -22.954693 2.5409615 -329.62977 0 1739100 -329.62978 -329.62978 -0.17487259 -1.0874637 0.36644344 0.19640245 -329.62978 0 1739200 -329.62978 -329.62978 -0.19690286 0.45551985 0.078902755 -1.1251312 -329.62978 0 1739300 -329.62979 -329.62979 -0.077097515 -0.062225852 -0.092445519 -0.076621173 -329.62979 0 1739400 -329.62979 -329.62979 -7.469904e-05 0.0062412355 0.0057986528 -0.012263985 -329.62979 0 1739500 -329.62979 -329.62979 -2.1218783e-06 -4.1287624e-05 5.5314391e-05 -2.0392402e-05 -329.62979 0 1739595 -329.62979 -329.62979 4.1029884e-07 3.6575731e-07 2.2683845e-07 6.3830076e-07 -329.62979 0 Loop time of 0.650633 on 1 procs for 691 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.627274149 -329.629785222 -329.629785222 Force two-norm initial, final = 0.860502 1.01638e-09 Force max component initial, final = 0.82965 7.92809e-10 Final line search alpha, max atom move = 1 7.92809e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52479 | 0.52479 | 0.52479 | 0.0 | 80.66 Neigh | 0.048944 | 0.048944 | 0.048944 | 0.0 | 7.52 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.11 Other | | 0.05687 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1739595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739595 -329.59367 -329.59367 171.19526 -23.517795 35.886294 501.21728 -329.59367 0 1739600 -329.59459 -329.59459 -70.256083 -49.718565 -224.61924 63.569559 -329.59459 0 1739700 -329.59509 -329.59509 -0.81397747 -0.61168086 -1.9257399 0.095488348 -329.59509 0 1739800 -329.5951 -329.5951 -0.0088379154 0.038295396 0.32683693 -0.39164608 -329.5951 0 1739900 -329.5951 -329.5951 -0.40307072 -0.27467437 -0.60524661 -0.32929118 -329.5951 0 1740000 -329.5951 -329.5951 0.028730081 0.052075317 -0.10581777 0.13993269 -329.5951 0 1740100 -329.5951 -329.5951 0.0087067969 0.0041310823 0.011665266 0.010324042 -329.5951 0 1740200 -329.5951 -329.5951 0.0011082282 0.0032409306 -0.00095313138 0.0010368854 -329.5951 0 1740300 -329.5951 -329.5951 2.6060766e-08 -1.2388553e-06 6.5398738e-07 6.6305027e-07 -329.5951 0 1740400 -329.5951 -329.5951 -2.0949494e-08 -2.2019162e-08 -2.5516174e-08 -1.5313144e-08 -329.5951 0 1740496 -329.5951 -329.5951 2.1713819e-09 3.4831947e-09 1.7806482e-09 1.2503028e-09 -329.5951 0 Loop time of 0.758647 on 1 procs for 901 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593668417 -329.59510064 -329.59510064 Force two-norm initial, final = 0.645516 5.56613e-12 Force max component initial, final = 0.622694 4.32831e-12 Final line search alpha, max atom move = 1 4.32831e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62171 | 0.62171 | 0.62171 | 0.0 | 81.95 Neigh | 0.039088 | 0.039088 | 0.039088 | 0.0 | 5.15 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 3.20 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.07253 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740496 -329.57107 -329.57107 123.53452 7.4289257 29.099824 334.07481 -329.57107 0 1740500 -329.57122 -329.57122 -85.972082 -195.74189 -230.52393 168.34957 -329.57122 0 1740600 -329.57172 -329.57172 -4.0863924 -0.46491568 -2.9804736 -8.8137879 -329.57172 0 1740700 -329.57172 -329.57172 -0.2306847 -0.68591721 -0.19157528 0.18543839 -329.57172 0 1740800 -329.57172 -329.57172 -0.37216072 -0.13618239 -0.45295405 -0.52734574 -329.57172 0 1740900 -329.57172 -329.57172 0.023301569 0.065914007 -0.085410127 0.089400826 -329.57172 0 1741000 -329.57172 -329.57172 0.046053079 0.064654064 0.028311171 0.045194002 -329.57172 0 1741100 -329.57172 -329.57172 0.015223349 0.021624315 0.0083623211 0.015683412 -329.57172 0 1741200 -329.57172 -329.57172 1.6646246e-05 0.00086029844 0.00042977866 -0.0012401384 -329.57172 0 1741300 -329.57172 -329.57172 2.9699316e-08 2.1706442e-08 2.8450532e-08 3.8940972e-08 -329.57172 0 1741335 -329.57172 -329.57172 -4.8521247e-09 -1.8587011e-08 -2.5301461e-08 2.9332098e-08 -329.57172 0 Loop time of 0.725522 on 1 procs for 839 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 = -329.571065498 -329.571718256 -329.571718256 Force two-norm initial, final = 0.43058 5.63107e-11 Force max component initial, final = 0.415106 3.6447e-11 Final line search alpha, max atom move = 1 3.6447e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59025 | 0.59025 | 0.59025 | 0.0 | 81.35 Neigh | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.90 Comm | 0.034703 | 0.034703 | 0.034703 | 0.0 | 4.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.12 Other | | 0.07123 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 1741335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741335 -329.56032 -329.56032 64.474801 17.675648 15.222081 160.52667 -329.56032 0 1741400 -329.56048 -329.56048 -0.20466558 0.015617349 -0.12624672 -0.50336737 -329.56048 0 1741500 -329.56048 -329.56048 -0.37048639 -0.088398296 -0.55974928 -0.46331159 -329.56048 0 1741597 -329.56048 -329.56048 0.036825884 0.030921251 0.042606696 0.036949706 -329.56048 0 Loop time of 0.265974 on 1 procs for 262 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56031993 -329.560484603 -329.560484603 Force two-norm initial, final = 0.208646 9.81828e-05 Force max component initial, final = 0.199486 5.29503e-05 Final line search alpha, max atom move = 1 5.29503e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.227 | 0.227 | 0.227 | 0.0 | 85.35 Neigh | 0.011771 | 0.011771 | 0.011771 | 0.0 | 4.43 Comm | 0.006876 | 0.006876 | 0.006876 | 0.0 | 2.59 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.09 Other | | 0.02003 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 30 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 : 1741597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741597 -329.56184 -329.56184 -7.8796511 -1.6952875 -3.0337895 -18.909876 -329.56184 0 1741600 -329.56184 -329.56184 33.462975 1.2608181 14.077974 85.050134 -329.56184 0 1741700 -329.56185 -329.56185 0.6853626 1.013079 -0.30819444 1.3512033 -329.56185 0 1741800 -329.56185 -329.56185 -0.42896411 -0.78401797 -0.87130806 0.36843372 -329.56185 0 1741900 -329.56185 -329.56185 -0.03455604 0.31615933 -0.23055142 -0.18927602 -329.56185 0 1742000 -329.56185 -329.56185 0.25013286 0.21546696 0.28327263 0.251659 -329.56185 0 1742100 -329.56185 -329.56185 -1.3007046e-05 -0.00082238995 5.8796674e-05 0.00072457213 -329.56185 0 1742200 -329.56185 -329.56185 -7.6094784e-06 -9.5818641e-06 -5.4783507e-06 -7.7682203e-06 -329.56185 0 1742300 -329.56185 -329.56185 1.8872035e-09 -8.3334899e-08 2.3473596e-08 6.5522914e-08 -329.56185 0 1742400 -329.56185 -329.56185 2.9859618e-08 5.6345834e-08 4.0206175e-08 -6.9731539e-09 -329.56185 0 1742409 -329.56185 -329.56185 6.125632e-10 -1.6174829e-08 4.611028e-09 1.3401491e-08 -329.56185 0 Loop time of 0.871419 on 1 procs for 812 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 = -329.561837025 -329.56185389 -329.56185389 Force two-norm initial, final = 0.0294268 2.87511e-11 Force max component initial, final = 0.0235007 2.01015e-11 Final line search alpha, max atom move = 1 2.01015e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77012 | 0.77012 | 0.77012 | 0.0 | 88.38 Neigh | 0.0057173 | 0.0057173 | 0.0057173 | 0.0 | 0.66 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 2.17 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.07572 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742409 -329.57555 -329.57555 -76.677636 -17.583845 -21.034712 -191.41435 -329.57555 0 1742500 -329.57578 -329.57578 -1.3706086 -1.6723677 -1.2548736 -1.1845843 -329.57578 0 1742600 -329.57579 -329.57579 -0.0014904881 -0.13718961 0.12444854 0.0082696046 -329.57579 0 1742700 -329.57579 -329.57579 0.015056597 -0.013139554 0.039303943 0.019005401 -329.57579 0 1742800 -329.57579 -329.57579 -9.7525055e-07 4.689554e-05 -7.8234421e-05 2.841313e-05 -329.57579 0 1742842 -329.57579 -329.57579 -1.1408236e-07 2.8324687e-06 1.2992184e-06 -4.4739342e-06 -329.57579 0 Loop time of 0.733602 on 1 procs for 433 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 = -329.57554862 -329.575785502 -329.575785502 Force two-norm initial, final = 0.248534 6.81949e-09 Force max component initial, final = 0.237883 5.55997e-09 Final line search alpha, max atom move = 1 5.55997e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63531 | 0.63531 | 0.63531 | 0.0 | 86.60 Neigh | 0.012752 | 0.012752 | 0.012752 | 0.0 | 1.74 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.59 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.07 Other | | 0.0733 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1742842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742842 -329.60099 -329.60099 -128.24437 -3.0719561 -34.095694 -347.56545 -329.60099 0 1742900 -329.60173 -329.60173 -11.630367 4.7223715 -43.204924 3.5914515 -329.60173 0 1743000 -329.60175 -329.60175 -0.42643042 0.6308167 -0.69965163 -1.2104563 -329.60175 0 1743100 -329.60175 -329.60175 -0.44078961 -1.1601102 -0.34687344 0.18461478 -329.60175 0 1743200 -329.60175 -329.60175 -0.12232582 -0.17766948 -0.45577389 0.26646591 -329.60175 0 1743300 -329.60175 -329.60175 -0.020003287 -0.061649072 0.021110084 -0.019470871 -329.60175 0 1743400 -329.60175 -329.60175 -0.01509108 -0.00845855 -0.020417754 -0.016396937 -329.60175 0 1743500 -329.60175 -329.60175 -0.0060818217 -0.0034723856 -0.012302784 -0.0024702959 -329.60175 0 1743600 -329.60175 -329.60175 3.4013289e-05 0.0022207167 -0.0030812561 0.00096257923 -329.60175 0 1743700 -329.60175 -329.60175 5.2503481e-09 -3.8541183e-08 -1.1441118e-07 1.6870341e-07 -329.60175 0 1743800 -329.60175 -329.60175 -6.8580187e-09 -7.9935116e-09 -2.1781288e-08 9.2007434e-09 -329.60175 0 1743878 -329.60175 -329.60175 7.9501816e-09 2.8434455e-09 1.2277327e-08 8.7297728e-09 -329.60175 0 Loop time of 0.931734 on 1 procs for 1036 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 = -329.600986953 -329.601749036 -329.601749036 Force two-norm initial, final = 0.448449 1.91343e-11 Force max component initial, final = 0.43191 1.52552e-11 Final line search alpha, max atom move = 1 1.52552e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74071 | 0.74071 | 0.74071 | 0.0 | 79.50 Neigh | 0.052716 | 0.052716 | 0.052716 | 0.0 | 5.66 Comm | 0.041228 | 0.041228 | 0.041228 | 0.0 | 4.42 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.11 Other | | 0.0958 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1743878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743878 -329.63738 -329.63738 -168.79086 26.238649 -39.948063 -492.66317 -329.63738 0 1743900 -329.63883 -329.63883 4.7140201 -10.594199 22.316373 2.4198859 -329.63883 0 1744000 -329.63893 -329.63893 -0.29426519 -0.10525819 -2.4423207 1.6647833 -329.63893 0 1744100 -329.63893 -329.63893 0.31263481 -0.46088396 0.33536473 1.0634237 -329.63893 0 1744200 -329.63893 -329.63893 0.48390672 -0.005912825 0.53883323 0.91879975 -329.63893 0 1744300 -329.63893 -329.63893 0.44848896 0.47753257 0.32985679 0.53807754 -329.63893 0 1744400 -329.63893 -329.63893 0.00080995282 0.0024396218 -0.0019909828 0.0019812195 -329.63893 0 1744500 -329.63893 -329.63893 0.0085850722 0.0059555103 0.0074732941 0.012326412 -329.63893 0 1744600 -329.63893 -329.63893 -0.00031935687 -0.00075012778 0.00045334605 -0.00066128888 -329.63893 0 1744700 -329.63893 -329.63893 -7.4897209e-06 -3.8540161e-06 -1.735133e-05 -1.2638161e-06 -329.63893 0 1744800 -329.63893 -329.63893 -2.988364e-08 -2.7197607e-07 -3.1764735e-07 4.999725e-07 -329.63893 0 1744900 -329.63893 -329.63893 3.8893037e-09 -3.379283e-08 7.8024665e-09 3.7658274e-08 -329.63893 0 1744923 -329.63893 -329.63893 6.087467e-09 2.872375e-08 -1.1907263e-08 1.4459138e-09 -329.63893 0 Loop time of 0.949679 on 1 procs for 1045 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 = -329.637383973 -329.638930663 -329.638930663 Force two-norm initial, final = 0.635331 3.94499e-11 Force max component initial, final = 0.612143 3.56816e-11 Final line search alpha, max atom move = 1 3.56816e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78965 | 0.78965 | 0.78965 | 0.0 | 83.15 Neigh | 0.046238 | 0.046238 | 0.046238 | 0.0 | 4.87 Comm | 0.027492 | 0.027492 | 0.027492 | 0.0 | 2.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.12 Other | | 0.08499 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1744923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744923 -329.68412 -329.68412 -209.64381 45.739528 -38.967532 -635.70343 -329.68412 0 1745000 -329.6867 -329.6867 0.26211505 -3.5352597 4.0981753 0.22342946 -329.6867 0 1745100 -329.68673 -329.68673 0.51050161 1.0194161 0.76088055 -0.24879177 -329.68673 0 1745200 -329.68673 -329.68673 0.2079186 0.75018673 -0.54519125 0.41876032 -329.68673 0 1745300 -329.68673 -329.68673 0.011267688 -0.1056049 0.011927753 0.12748021 -329.68673 0 1745400 -329.68673 -329.68673 0.0045979331 0.0048862363 0.0059313142 0.0029762487 -329.68673 0 1745500 -329.68673 -329.68673 -0.00010222497 2.3274027e-05 -0.00042399614 9.4047193e-05 -329.68673 0 1745600 -329.68673 -329.68673 7.6189047e-06 -2.9359712e-07 2.7698827e-05 -4.5485157e-06 -329.68673 0 1745700 -329.68673 -329.68673 8.7426597e-08 1.0514959e-07 4.6981914e-08 1.1014829e-07 -329.68673 0 1745721 -329.68673 -329.68673 -2.5558418e-09 1.2557157e-09 -5.6210949e-09 -3.3021461e-09 -329.68673 0 Loop time of 0.681479 on 1 procs for 798 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 = -329.68411733 -329.686730612 -329.686730612 Force two-norm initial, final = 0.819254 1.41178e-11 Force max component initial, final = 0.789745 6.9821e-12 Final line search alpha, max atom move = 1 6.9821e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57089 | 0.57089 | 0.57089 | 0.0 | 83.77 Neigh | 0.027676 | 0.027676 | 0.027676 | 0.0 | 4.06 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 2.97 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.12 Other | | 0.06174 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1745721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745721 -329.74099 -329.74099 -254.60226 49.03379 -33.492094 -779.34849 -329.74099 0 1745800 -329.74496 -329.74496 -3.5596884 -19.350681 -18.164055 26.835671 -329.74496 0 1745900 -329.74498 -329.74498 0.37504297 0.76520943 -0.025952007 0.38587148 -329.74498 0 1746000 -329.74498 -329.74498 0.93580843 0.76972242 1.1892685 0.84843443 -329.74498 0 1746100 -329.74498 -329.74498 0.029039453 -0.055300419 -0.02260662 0.1650254 -329.74498 0 1746200 -329.74498 -329.74498 -0.00018268169 -0.00029846085 -0.0002012084 -4.8375829e-05 -329.74498 0 1746300 -329.74498 -329.74498 -6.4870625e-05 -9.0664838e-05 -3.7376313e-05 -6.6570725e-05 -329.74498 0 1746322 -329.74498 -329.74498 -4.136084e-07 -7.5235271e-06 -2.9373103e-06 9.2200122e-06 -329.74498 0 Loop time of 0.525237 on 1 procs for 601 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.740989908 -329.744983564 -329.744983564 Force two-norm initial, final = 1.00239 1.55768e-08 Force max component initial, final = 0.968003 1.14529e-08 Final line search alpha, max atom move = 1 1.14529e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43707 | 0.43707 | 0.43707 | 0.0 | 83.21 Neigh | 0.026186 | 0.026186 | 0.026186 | 0.0 | 4.99 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 2.95 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.11 Other | | 0.04578 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1746322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746322 -329.80821 -329.80821 -303.90075 36.632212 -27.950009 -920.38444 -329.80821 0 1746400 -329.81383 -329.81383 -2.470455 -0.85630774 -5.0282978 -1.5267595 -329.81383 0 1746500 -329.8139 -329.8139 4.4454583 4.5564423 6.1630991 2.6168334 -329.8139 0 1746600 -329.8139 -329.8139 0.092224572 0.47486932 -0.15315396 -0.04504164 -329.8139 0 1746700 -329.8139 -329.8139 -0.00061032033 -0.0059330859 0.003745352 0.00035677288 -329.8139 0 1746800 -329.8139 -329.8139 1.3269061e-05 -0.00064610404 0.00056696317 0.00011894805 -329.8139 0 1746900 -329.8139 -329.8139 2.1167188e-09 -7.7165746e-07 6.1182696e-07 1.6618065e-07 -329.8139 0 1747000 -329.8139 -329.8139 -5.3363571e-09 1.2208827e-08 -2.3971673e-08 -4.2462256e-09 -329.8139 0 1747027 -329.8139 -329.8139 7.7046265e-11 6.4897785e-11 -2.4957098e-09 2.6619509e-09 -329.8139 0 Loop time of 1.03615 on 1 procs for 705 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.80821068 -329.813898882 -329.813898882 Force two-norm initial, final = 1.18152 4.74275e-12 Force max component initial, final = 1.1429 3.30592e-12 Final line search alpha, max atom move = 1 3.30592e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92008 | 0.92008 | 0.92008 | 0.0 | 88.80 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 2.87 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 2.95 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.07 Other | | 0.05488 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1747027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747027 -329.88627 -329.88627 -355.65023 8.2827801 -26.438332 -1048.7951 -329.88627 0 1747100 -329.89375 -329.89375 -14.844678 1.9808715 -7.0467411 -39.468164 -329.89375 0 1747200 -329.89387 -329.89387 2.1441635 1.0548338 4.7720541 0.60560243 -329.89387 0 1747300 -329.89387 -329.89387 0.80075567 1.4112226 1.2783376 -0.28729325 -329.89387 0 1747400 -329.89388 -329.89388 0.0022282481 0.099395659 0.02539957 -0.11811048 -329.89388 0 1747500 -329.89388 -329.89388 -0.016227345 -0.017458472 -0.018041892 -0.013181672 -329.89388 0 1747600 -329.89388 -329.89388 -0.0050437918 -0.0048106945 -0.0055574654 -0.0047632154 -329.89388 0 1747607 -329.89388 -329.89388 -0.00011043086 -0.0024502779 -0.00048677085 0.0026057562 -329.89388 0 Loop time of 0.487765 on 1 procs for 580 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 = -329.886267842 -329.893875453 -329.893875453 Force two-norm initial, final = 1.34539 4.74812e-06 Force max component initial, final = 1.30197 3.23526e-06 Final line search alpha, max atom move = 1 3.23526e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35863 | 0.35863 | 0.35863 | 0.0 | 73.53 Neigh | 0.052392 | 0.052392 | 0.052392 | 0.0 | 10.74 Comm | 0.030976 | 0.030976 | 0.030976 | 0.0 | 6.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.04511 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1747607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747607 -329.97542 -329.97542 -402.37768 -30.471366 -27.95043 -1148.7112 -329.97542 0 1747700 -329.98492 -329.98492 8.444588 12.039689 17.484621 -4.1905455 -329.98492 0 1747800 -329.98493 -329.98493 0.44905553 -0.24639913 3.9186369 -2.3250712 -329.98493 0 1747900 -329.98493 -329.98493 -0.041850186 0.20620968 0.057265953 -0.38902619 -329.98493 0 1748000 -329.98493 -329.98493 0.0013568082 0.0027548882 0.0002077344 0.0011078021 -329.98493 0 1748047 -329.98493 -329.98493 -0.0034109964 -0.0045094021 -0.0035187403 -0.0022048468 -329.98493 0 Loop time of 0.344025 on 1 procs for 440 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 = -329.975421554 -329.984933307 -329.984933307 Force two-norm initial, final = 1.4753 7.61236e-06 Force max component initial, final = 1.42552 5.59303e-06 Final line search alpha, max atom move = 1 5.59303e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27783 | 0.27783 | 0.27783 | 0.0 | 80.76 Neigh | 0.021498 | 0.021498 | 0.021498 | 0.0 | 6.25 Comm | 0.011414 | 0.011414 | 0.011414 | 0.0 | 3.32 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.0328 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1748047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748047 -330.0746 -330.0746 -430.11367 -63.168058 -21.891869 -1205.2811 -330.0746 0 1748100 -330.08536 -330.08536 17.677837 -21.550617 -58.633199 133.21733 -330.08536 0 1748200 -330.08563 -330.08563 4.3349711 12.71111 0.48018087 -0.18637703 -330.08563 0 1748300 -330.08564 -330.08564 0.37985367 0.66775678 0.55052129 -0.078717059 -330.08564 0 1748400 -330.08564 -330.08564 0.3973243 -0.19737151 2.0303794 -0.64103494 -330.08564 0 1748500 -330.08564 -330.08564 -0.0010101381 -0.0067663243 0.028138177 -0.024402267 -330.08564 0 1748600 -330.08564 -330.08564 0.00099025599 0.0017907272 0.001272792 -9.2751174e-05 -330.08564 0 1748700 -330.08564 -330.08564 1.4008002e-06 4.4089762e-07 3.0733519e-07 3.4541679e-06 -330.08564 0 1748744 -330.08564 -330.08564 -5.121509e-07 -6.399142e-07 -4.7435023e-07 -4.2218826e-07 -330.08564 0 Loop time of 0.533177 on 1 procs for 697 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 = -330.074604132 -330.08563877 -330.08563877 Force two-norm initial, final = 1.55159 1.24131e-09 Force max component initial, final = 1.49516 7.93367e-10 Final line search alpha, max atom move = 1 7.93367e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42589 | 0.42589 | 0.42589 | 0.0 | 79.88 Neigh | 0.040272 | 0.040272 | 0.040272 | 0.0 | 7.55 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 3.22 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04907 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748744 -330.18017 -330.18017 -429.67612 -80.389137 2.2949066 -1210.9341 -330.18017 0 1748800 -330.19178 -330.19178 2.4727377 -15.145795 1.0927257 21.471282 -330.19178 0 1748900 -330.19199 -330.19199 -12.819471 -6.3787343 -23.183904 -8.8957741 -330.19199 0 1749000 -330.192 -330.192 1.1002201 2.0630968 -0.93384496 2.1714083 -330.192 0 1749100 -330.19201 -330.19201 0.1964653 0.33387016 -0.2281122 0.48363794 -330.19201 0 1749200 -330.19201 -330.19201 -0.0080166502 0.005027338 -0.058737422 0.029660133 -330.19201 0 1749300 -330.19201 -330.19201 -0.010626324 -0.0014789615 -0.012200606 -0.018199404 -330.19201 0 1749400 -330.19201 -330.19201 -0.00059490234 -0.00066772932 -0.00048688794 -0.00063008977 -330.19201 0 1749500 -330.19201 -330.19201 -1.2275169e-06 7.1340752e-07 1.386964e-05 -1.8265599e-05 -330.19201 0 1749505 -330.19201 -330.19201 5.5898851e-06 8.8943737e-06 3.6537825e-06 4.2214991e-06 -330.19201 0 Loop time of 0.578974 on 1 procs for 761 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 = -330.18016753 -330.192005559 -330.192005559 Force two-norm initial, final = 1.56244 1.50716e-08 Force max component initial, final = 1.5016 1.1023e-08 Final line search alpha, max atom move = 1 1.1023e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46935 | 0.46935 | 0.46935 | 0.0 | 81.07 Neigh | 0.036381 | 0.036381 | 0.036381 | 0.0 | 6.28 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 3.23 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05368 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1749505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749505 -330.28578 -330.28578 -407.68479 -99.569417 39.762364 -1163.2473 -330.28578 0 1749600 -330.29745 -330.29745 -20.158294 -9.4303199 -22.391193 -28.653368 -330.29745 0 1749700 -330.29751 -330.29751 1.7198258 -3.1084852 4.7007315 3.5672311 -330.29751 0 1749800 -330.29751 -330.29751 -0.32372867 -0.27302324 -0.60801696 -0.090145823 -330.29751 0 1749900 -330.29751 -330.29751 -0.16174749 -0.019119728 -0.14893222 -0.31719053 -330.29751 0 1750000 -330.29751 -330.29751 -0.00049079384 0.0012268889 -0.0025541592 -0.00014511131 -330.29751 0 1750100 -330.29751 -330.29751 -0.00015031557 -0.0001725134 -0.00013520776 -0.00014322553 -330.29751 0 1750200 -330.29751 -330.29751 -2.7076386e-06 -3.3311001e-06 -1.8718798e-06 -2.9199357e-06 -330.29751 0 1750300 -330.29751 -330.29751 1.8835079e-08 -3.7359073e-08 1.7762197e-08 7.6102114e-08 -330.29751 0 1750379 -330.29751 -330.29751 -4.9033421e-09 -1.4291991e-08 -7.1218132e-10 2.9414584e-10 -330.29751 0 Loop time of 0.760748 on 1 procs for 874 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 = -330.285784076 -330.297511729 -330.297511729 Force two-norm initial, final = 1.50607 1.86942e-11 Force max component initial, final = 1.44193 1.77064e-11 Final line search alpha, max atom move = 1 1.77064e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63384 | 0.63384 | 0.63384 | 0.0 | 83.32 Neigh | 0.035668 | 0.035668 | 0.035668 | 0.0 | 4.69 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 3.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.06232 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1750379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750379 -330.38364 -330.38364 -369.23838 -136.34334 80.213381 -1051.5852 -330.38364 0 1750400 -330.39331 -330.39331 -12.058232 -21.264785 -16.601659 1.6917493 -330.39331 0 1750500 -330.39409 -330.39409 3.8010603 13.100104 8.7393377 -10.436261 -330.39409 0 1750600 -330.39411 -330.39411 0.79013 1.0918442 -0.37184596 1.6503918 -330.39411 0 1750700 -330.39411 -330.39411 0.31609176 -0.498905 0.62784908 0.81933119 -330.39411 0 1750800 -330.39411 -330.39411 0.10402114 0.096257641 0.16249704 0.05330874 -330.39411 0 1750900 -330.39411 -330.39411 -0.11597472 -0.10163477 -0.21078346 -0.035505936 -330.39411 0 1751000 -330.39411 -330.39411 0.0655569 0.088114194 0.056397989 0.052158516 -330.39411 0 1751100 -330.39411 -330.39411 -5.1358795e-05 -7.490985e-05 -0.0001285566 4.9390067e-05 -330.39411 0 1751200 -330.39411 -330.39411 7.8097543e-06 5.7406923e-05 -4.4212245e-05 1.0234585e-05 -330.39411 0 1751300 -330.39411 -330.39411 4.5992822e-10 -7.6252264e-11 -6.7705236e-08 6.9161273e-08 -330.39411 0 1751400 -330.39411 -330.39411 -3.4909383e-09 -2.7031862e-08 -5.5210543e-09 2.2080102e-08 -330.39411 0 1751418 -330.39411 -330.39411 1.6951384e-08 -1.3197261e-08 6.77784e-08 -3.7269871e-09 -330.39411 0 Loop time of 0.802361 on 1 procs for 1039 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 = -330.383636386 -330.394114543 -330.394114543 Force two-norm initial, final = 1.37231 8.6013e-11 Force max component initial, final = 1.30309 8.39507e-11 Final line search alpha, max atom move = 1 8.39507e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65253 | 0.65253 | 0.65253 | 0.0 | 81.33 Neigh | 0.04661 | 0.04661 | 0.04661 | 0.0 | 5.81 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 3.31 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.03 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.13 Other | | 0.07541 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751418 -330.46548 -330.46548 -302.8564 -178.03737 120.59501 -851.12685 -330.46548 0 1751500 -330.47319 -330.47319 -4.4305791 2.2399503 -25.983882 10.452194 -330.47319 0 1751600 -330.47328 -330.47328 -0.1060668 0.91680571 1.3203975 -2.5554036 -330.47328 0 1751700 -330.47328 -330.47328 -0.61861407 -0.98753422 -0.21956549 -0.64874251 -330.47328 0 1751800 -330.47328 -330.47328 0.0016079726 -0.0089686869 -0.01193438 0.025726984 -330.47328 0 1751854 -330.47328 -330.47328 0.0014269652 -0.010029977 0.01494612 -0.00063524744 -330.47328 0 Loop time of 0.355434 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.465482083 -330.473279995 -330.473279995 Force two-norm initial, final = 1.13301 3.43273e-05 Force max component initial, final = 1.05437 1.8506e-05 Final line search alpha, max atom move = 1 1.8506e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27297 | 0.27297 | 0.27297 | 0.0 | 76.80 Neigh | 0.038125 | 0.038125 | 0.038125 | 0.0 | 10.73 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 3.44 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03162 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751854 -330.52396 -330.52396 -192.44147 -194.58377 160.42416 -543.16482 -330.52396 0 1751900 -330.5277 -330.5277 18.001229 38.014294 35.907994 -19.918601 -330.5277 0 1752000 -330.52779 -330.52779 0.9429355 1.8992386 -2.0797366 3.0093044 -330.52779 0 1752100 -330.52779 -330.52779 0.0607011 -0.23095485 0.21014374 0.20291441 -330.52779 0 1752200 -330.52779 -330.52779 0.45170741 0.61451787 -0.38159409 1.1221984 -330.52779 0 1752300 -330.52779 -330.52779 -0.14170443 -0.13511047 -0.16687549 -0.12312735 -330.52779 0 1752400 -330.52779 -330.52779 0.0028160677 0.04422789 -0.13545903 0.099679342 -330.52779 0 1752500 -330.52779 -330.52779 -0.007875175 -0.011547852 -0.007964764 -0.0041129088 -330.52779 0 1752600 -330.52779 -330.52779 -0.001064887 -0.0010166016 -0.0010717882 -0.001106271 -330.52779 0 1752700 -330.52779 -330.52779 2.7804636e-07 -7.3296451e-07 -1.6014991e-06 3.1686027e-06 -330.52779 0 1752800 -330.52779 -330.52779 -5.7205175e-09 -8.3357688e-09 -6.8111704e-09 -2.0146132e-09 -330.52779 0 1752877 -330.52779 -330.52779 -1.7394357e-08 -9.9180162e-10 -2.4445259e-08 -2.674601e-08 -330.52779 0 Loop time of 0.833823 on 1 procs for 1023 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 = -330.523961457 -330.527794365 -330.527794365 Force two-norm initial, final = 0.770984 4.50522e-11 Force max component initial, final = 0.672698 3.3132e-11 Final line search alpha, max atom move = 1 3.3132e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71592 | 0.71592 | 0.71592 | 0.0 | 85.86 Neigh | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.87 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 2.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.11 Other | | 0.06998 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1752877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752877 -330.55509 -330.55509 -71.900867 -190.89424 195.09508 -219.90344 -330.55509 0 1752900 -330.55578 -330.55578 -0.98274062 25.380211 -7.0652879 -21.263145 -330.55578 0 1753000 -330.55586 -330.55586 0.31771775 -0.58385239 0.10455594 1.4324497 -330.55586 0 1753100 -330.55586 -330.55586 -0.18118002 -0.49242255 -0.086439846 0.035322324 -330.55586 0 1753200 -330.55586 -330.55586 -0.69278865 -0.52446233 -0.72149764 -0.83240597 -330.55586 0 1753300 -330.55586 -330.55586 0.0051228727 -0.57533164 0.21777252 0.37292775 -330.55586 0 1753400 -330.55586 -330.55586 0.54767936 0.56336053 0.62613305 0.45354449 -330.55586 0 1753500 -330.55586 -330.55586 -0.094980603 0.22995758 -0.16972757 -0.34517182 -330.55586 0 1753600 -330.55586 -330.55586 -0.57679975 -0.68199026 -0.52854889 -0.51986011 -330.55586 0 1753700 -330.55586 -330.55586 -0.065890611 -0.085396331 -0.046792108 -0.065483392 -330.55586 0 1753778 -330.55586 -330.55586 -0.00021101807 -0.00021341291 -0.00028932606 -0.00013031525 -330.55586 0 Loop time of 1.44863 on 1 procs for 901 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.555086305 -330.555864929 -330.555864929 Force two-norm initial, final = 0.443564 6.67244e-07 Force max component initial, final = 0.272296 3.58121e-07 Final line search alpha, max atom move = 1 3.58121e-07 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2874 | 1.2874 | 1.2874 | 0.0 | 88.87 Neigh | 0.018318 | 0.018318 | 0.018318 | 0.0 | 1.26 Comm | 0.038213 | 0.038213 | 0.038213 | 0.0 | 2.64 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.06 Other | | 0.1036 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 53 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 : 1753778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753778 -330.56062 -330.56062 -10.443032 -213.41164 215.80966 -33.727114 -330.56062 0 1753800 -330.56073 -330.56073 -0.12250457 -2.4382174 -0.91197232 2.982676 -330.56073 0 1753900 -330.56073 -330.56073 0.5419549 0.68509471 0.70345201 0.23731797 -330.56073 0 1754000 -330.56073 -330.56073 0.83774143 0.20265541 0.93194067 1.3786282 -330.56073 0 1754100 -330.56073 -330.56073 0.2831432 0.41662664 0.3264096 0.10639336 -330.56073 0 1754200 -330.56073 -330.56073 0.37432034 0.37339322 0.30074826 0.44881953 -330.56073 0 1754300 -330.56073 -330.56073 -0.020639979 -0.096519884 -0.04597835 0.080578297 -330.56073 0 1754400 -330.56073 -330.56073 -0.0034173765 -0.020798228 -0.0066373103 0.017183409 -330.56073 0 1754500 -330.56073 -330.56073 0.064883332 0.07195899 0.065484219 0.057206786 -330.56073 0 1754600 -330.56073 -330.56073 4.7156374e-05 -0.0017639479 0.0013970735 0.00050834348 -330.56073 0 1754647 -330.56073 -330.56073 2.7055274e-07 8.4623545e-05 -6.4431049e-05 -1.9380838e-05 -330.56073 0 Loop time of 0.750442 on 1 procs for 869 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 = -330.560619719 -330.560734904 -330.560734904 Force two-norm initial, final = 0.378701 1.39548e-07 Force max component initial, final = 0.267208 1.04807e-07 Final line search alpha, max atom move = 1 1.04807e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62831 | 0.62831 | 0.62831 | 0.0 | 83.72 Neigh | 0.0052209 | 0.0052209 | 0.0052209 | 0.0 | 0.70 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 2.51 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.09709 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1754647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754647 -330.5465 -330.5465 25.447365 -233.19274 221.81946 87.715376 -330.5465 0 1754700 -330.54669 -330.54669 3.8615588 2.6994368 6.1770628 2.7081768 -330.54669 0 1754800 -330.5467 -330.5467 1.6341382 1.0489976 2.7753503 1.0780666 -330.5467 0 1754900 -330.5467 -330.5467 -0.060505614 -0.053044736 0.20220949 -0.33068159 -330.5467 0 1755000 -330.5467 -330.5467 0.0047717011 -0.022039798 -0.010039195 0.046394097 -330.5467 0 1755100 -330.5467 -330.5467 -2.0465226e-06 5.4997221e-05 4.4861501e-05 -0.00010599829 -330.5467 0 1755188 -330.5467 -330.5467 -1.286035e-08 -3.1012776e-08 1.1701187e-07 -1.2458015e-07 -330.5467 0 Loop time of 0.613629 on 1 procs for 541 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 = -330.546495323 -330.546696196 -330.546696196 Force two-norm initial, final = 0.41474 2.3479e-10 Force max component initial, final = 0.288728 1.54241e-10 Final line search alpha, max atom move = 1 1.54241e-10 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53818 | 0.53818 | 0.53818 | 0.0 | 87.70 Neigh | 0.0093873 | 0.0093873 | 0.0093873 | 0.0 | 1.53 Comm | 0.027806 | 0.027806 | 0.027806 | 0.0 | 4.53 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.09 Other | | 0.03763 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 26 Dangerous builds = 14 All done Total wall time: 0:28:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.993 -525.30805 -525.30805 11256.595 -329.14132 0 100 -330.09089 -330.09089 -131.88669 107.05418 250.2874 -753.00166 -330.09089 0 200 -330.09664 -330.09664 11.44746 -3.9659077 30.737912 7.570376 -330.09664 0 300 -330.09916 -330.09916 -24.394832 -49.554594 -5.187758 -18.442142 -330.09916 0 400 -330.09946 -330.09946 33.047522 83.600677 64.646254 -49.104366 -330.09946 0 500 -330.3801 -330.3801 -575.84461 -177.32286 -1442.5386 -107.67232 -330.3801 0 600 -330.5175 -330.5175 76.608113 322.70752 -352.12962 259.24644 -330.5175 0 700 -330.54468 -330.54468 50.240779 0.73927688 82.138173 67.844887 -330.54468 0 800 -330.54756 -330.54756 -280.76873 -259.63598 -334.78321 -247.887 -330.54756 0 900 -330.561 -330.561 40.42184 50.564593 126.21587 -55.514943 -330.561 0 1000 -330.56426 -330.56426 -19.671574 34.80286 -74.544848 -19.272735 -330.56426 0 1100 -330.56569 -330.56569 27.311289 119.73999 -7.9322518 -29.873875 -330.56569 0 1200 -330.56647 -330.56647 1.7181938 18.809058 21.834001 -35.488478 -330.56647 0 1300 -330.56682 -330.56682 48.715005 19.505136 48.357003 78.282876 -330.56682 0 1400 -330.56722 -330.56722 -23.034326 -22.504597 0.43924446 -47.037626 -330.56722 0 1500 -330.56776 -330.56776 -0.58481265 0.0073465145 0.10974786 -1.8715323 -330.56776 0 1600 -330.56778 -330.56778 0.3392804 -0.80786901 -0.26652266 2.0922329 -330.56778 0 1700 -330.56778 -330.56778 1.8883153 1.3413356 0.24134995 4.0822603 -330.56778 0 1800 -330.56779 -330.56779 -0.07030659 0.020626591 -0.72000542 0.48845906 -330.56779 0 1900 -330.56779 -330.56779 0.27958471 0.14554111 0.74077516 -0.047562151 -330.56779 0 2000 -330.56779 -330.56779 0.33472886 0.41057971 -0.27588722 0.8694941 -330.56779 0 2100 -330.56779 -330.56779 0.16075167 0.13123768 0.26445649 0.086560838 -330.56779 0 2200 -330.56779 -330.56779 0.20545745 0.54300784 0.30852804 -0.23516352 -330.56779 0 2300 -330.56779 -330.56779 -0.00077405823 0.0069058351 0.038958331 -0.048186341 -330.56779 0 2400 -330.56779 -330.56779 -0.024442089 -0.0028976916 -0.049487415 -0.020941159 -330.56779 0 2500 -330.56779 -330.56779 0.00087746432 -0.0054364462 0.0084378866 -0.00036904745 -330.56779 0 2600 -330.56779 -330.56779 0.00023632021 0.00013742095 -0.0008445235 0.0014160632 -330.56779 0 2700 -330.56779 -330.56779 0.00017645117 8.3736838e-05 0.0002960895 0.00014952718 -330.56779 0 2800 -330.56779 -330.56779 1.2236075e-08 1.2747964e-06 5.4237524e-07 -1.7804634e-06 -330.56779 0 2900 -330.56779 -330.56779 -3.1222187e-09 -3.0523792e-08 -2.476619e-08 4.5923325e-08 -330.56779 0 2964 -330.56779 -330.56779 -1.4223275e-08 7.0408841e-08 -1.3478915e-08 -9.9599751e-08 -330.56779 0 Loop time of 3.18064 on 1 procs for 2964 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 = -329.141316719 -330.56778703 -330.56778703 Force two-norm initial, final = 15.1225 2.39227e-10 Force max component initial, final = 13.9398 1.23349e-10 Final line search alpha, max atom move = 1 1.23349e-10 Iterations, force evaluations = 2964 5924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2362 | 2.2362 | 2.2362 | 0.0 | 70.31 Neigh | 0.52835 | 0.52835 | 0.52835 | 0.0 | 16.61 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 3.47 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.305 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 982 Dangerous builds = 592 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2964 -329.00396 -329.00396 3664.2483 1425.6908 -2429.8771 11996.931 -329.00396 0 3000 -330.03048 -330.03048 1263.6312 387.55901 1673.186 1730.1486 -330.03048 0 3100 -330.3652 -330.3652 113.81924 169.69134 725.09026 -553.32389 -330.3652 0 3200 -330.45334 -330.45334 -410.35006 -69.644584 -631.80449 -529.6011 -330.45334 0 3300 -330.54189 -330.54189 67.344729 -11.926533 193.41026 20.550456 -330.54189 0 3400 -330.55277 -330.55277 -59.497584 -10.415932 7.6853612 -175.76218 -330.55277 0 3500 -330.55537 -330.55537 -206.39026 -66.236346 -293.12994 -259.80449 -330.55537 0 3600 -330.56021 -330.56021 -30.744178 -82.855484 19.517848 -28.894899 -330.56021 0 3700 -330.56069 -330.56069 -14.397173 -44.954489 -20.682021 22.444992 -330.56069 0 3800 -330.56091 -330.56091 -52.32565 -113.39519 -47.570833 3.9890751 -330.56091 0 3900 -330.5613 -330.5613 -9.3587782 -3.2335349 19.673311 -44.516111 -330.5613 0 4000 -330.56136 -330.56136 -13.152016 -26.628981 -10.666948 -2.1601197 -330.56136 0 4100 -330.56139 -330.56139 1.8920999 2.8459192 -1.9980728 4.8284532 -330.56139 0 4200 -330.56143 -330.56143 1.3526915 1.8878127 2.89108 -0.72081813 -330.56143 0 4300 -330.56146 -330.56146 -4.4569314 -11.720185 0.027321015 -1.6779304 -330.56146 0 4400 -330.56148 -330.56148 6.6859504 6.2249072 13.269585 0.56335938 -330.56148 0 4500 -330.56148 -330.56148 0.91760544 0.90090474 1.4312054 0.42070619 -330.56148 0 4600 -330.56148 -330.56148 1.441648 0.51402465 2.5385255 1.2723938 -330.56148 0 4700 -330.56149 -330.56149 1.3035387 2.0293716 -0.13119564 2.0124401 -330.56149 0 4800 -330.56149 -330.56149 -5.3783576 -3.7462281 -5.8225051 -6.5663395 -330.56149 0 4900 -330.56149 -330.56149 0.24420381 -0.13172831 0.5693254 0.29501432 -330.56149 0 5000 -330.56149 -330.56149 0.27277826 0.41561099 -0.068741309 0.47146511 -330.56149 0 5100 -330.56149 -330.56149 0.021024073 0.033386665 0.059103743 -0.029418189 -330.56149 0 5200 -330.56149 -330.56149 -0.082307898 -0.073708545 -0.073139169 -0.10007598 -330.56149 0 5300 -330.56149 -330.56149 -0.0022430451 -0.020002928 -0.011253943 0.024527736 -330.56149 0 5394 -330.56149 -330.56149 -0.0062056682 0.0062294257 -0.0077581962 -0.017088234 -330.56149 0 Loop time of 3.02612 on 1 procs for 2430 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.003956819 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.56552e-05 Force max component initial, final = 14.8537 2.11562e-05 Final line search alpha, max atom move = 1 2.11562e-05 Iterations, force evaluations = 2430 4856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.062 | 2.062 | 2.062 | 0.0 | 68.14 Neigh | 0.53311 | 0.53311 | 0.53311 | 0.0 | 17.62 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 4.66 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2894 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 765 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5394 -330.56122 -330.56122 0.49118802 -36.128334 35.928318 1.6735807 -330.56122 0 5400 -330.56123 -330.56123 3.3568161 2.9875849 5.5199277 1.5629356 -330.56123 0 5500 -330.56123 -330.56123 0.0029305085 -0.016842587 0.010682089 0.014952024 -330.56123 0 5600 -330.56123 -330.56123 5.7744541e-05 6.4695959e-05 4.3017152e-05 6.5520512e-05 -330.56123 0 5700 -330.56123 -330.56123 1.1112966e-06 1.1582971e-06 9.0029452e-07 1.2752981e-06 -330.56123 0 5748 -330.56123 -330.56123 -7.0875227e-08 -6.1028581e-08 -6.7720364e-08 -8.3876737e-08 -330.56123 0 Loop time of 0.267548 on 1 procs for 354 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.561223386 -330.561226045 -330.561226045 Force two-norm initial, final = 0.0631652 1.53538e-10 Force max component initial, final = 0.0447323 1.03852e-10 Final line search alpha, max atom move = 1 1.03852e-10 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23228 | 0.23228 | 0.23228 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079172 | 0.0079172 | 0.0079172 | 0.0 | 2.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.14 Other | | 0.02691 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 5748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5748 -330.56043 -330.56043 1.4456181 -36.692426 36.076629 4.9526519 -330.56043 0 5800 -330.56043 -330.56043 0.2068905 0.13904904 0.2301905 0.25143197 -330.56043 0 5900 -330.56043 -330.56043 0.24093875 0.14561943 0.54294018 0.034256629 -330.56043 0 6000 -330.56044 -330.56044 0.033393471 0.043690708 0.0056257036 0.050864001 -330.56044 0 6100 -330.56044 -330.56044 0.0091870854 0.014236773 -0.049397966 0.06272245 -330.56044 0 6200 -330.56044 -330.56044 -7.1452388e-05 -7.7520192e-05 -0.00036022131 0.00022338434 -330.56044 0 6210 -330.56044 -330.56044 -4.0139326e-05 -4.6117549e-05 -8.2299472e-06 -6.6070483e-05 -330.56044 0 Loop time of 0.328098 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.560432047 -330.560435008 -330.560435008 Force two-norm initial, final = 0.0640752 1.46308e-07 Force max component initial, final = 0.0454307 8.1805e-08 Final line search alpha, max atom move = 1 8.1805e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28576 | 0.28576 | 0.28576 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096848 | 0.0096848 | 0.0096848 | 0.0 | 2.95 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.14 Other | | 0.0321 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6210 -330.55914 -330.55914 2.3436824 -37.178467 36.156208 8.0533068 -330.55914 0 6300 -330.55914 -330.55914 -0.0095650826 -0.020673191 -0.0028435859 -0.0051784713 -330.55914 0 6400 -330.55914 -330.55914 -0.00016248336 0.0010898184 0.0027648325 -0.004342101 -330.55914 0 6500 -330.55914 -330.55914 0.00012453626 3.3299695e-05 0.00024361725 9.6691843e-05 -330.55914 0 6600 -330.55914 -330.55914 4.0204962e-09 -3.6172647e-07 4.3125692e-07 -5.7468957e-08 -330.55914 0 6679 -330.55914 -330.55914 9.2099419e-09 1.1800933e-08 6.78196e-09 9.0469328e-09 -330.55914 0 Loop time of 0.471924 on 1 procs for 469 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 = -330.55913978 -330.559143292 -330.559143292 Force two-norm initial, final = 0.0650969 2.20205e-11 Force max component initial, final = 0.0460326 1.46122e-11 Final line search alpha, max atom move = 1 1.46122e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42261 | 0.42261 | 0.42261 | 0.0 | 89.55 Neigh | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.13 Comm | 0.0099938 | 0.0099938 | 0.0099938 | 0.0 | 2.12 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.10 Other | | 0.03816 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 6679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6679 -330.55737 -330.55737 3.1898713 -37.592155 36.174593 10.987175 -330.55737 0 6700 -330.55737 -330.55737 -0.44785321 -0.8755253 -0.63260756 0.16457324 -330.55737 0 6800 -330.55737 -330.55737 -0.064552399 0.27007662 0.079374469 -0.54310829 -330.55737 0 6900 -330.55737 -330.55737 0.13057171 0.12895605 0.13684633 0.12591275 -330.55737 0 7000 -330.55737 -330.55737 -0.010172959 -0.019066884 -0.014818124 0.0033661315 -330.55737 0 7100 -330.55737 -330.55737 -0.0056513504 -0.01062676 -0.0014809675 -0.0048463242 -330.55737 0 7200 -330.55737 -330.55737 -2.085963e-06 6.8338434e-06 2.0466822e-06 -1.5138414e-05 -330.55737 0 7300 -330.55737 -330.55737 -8.3415506e-08 -3.0801165e-07 4.4249644e-08 1.3515488e-08 -330.55737 0 7400 -330.55737 -330.55737 -1.0408399e-08 -9.9846006e-09 -2.1310349e-08 6.975133e-11 -330.55737 0 7438 -330.55737 -330.55737 4.932265e-10 2.8456749e-11 5.905876e-09 -4.4546532e-09 -330.55737 0 Loop time of 0.61761 on 1 procs for 759 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 = -330.557369598 -330.557373866 -330.557373866 Force two-norm initial, final = 0.0661941 1.82876e-11 Force max component initial, final = 0.0465449 7.31206e-12 Final line search alpha, max atom move = 1 7.31206e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53401 | 0.53401 | 0.53401 | 0.0 | 86.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 2.59 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.13 Other | | 0.06662 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 7438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7438 -330.55515 -330.55515 3.9835262 -37.933112 36.13243 13.75126 -330.55515 0 7500 -330.55515 -330.55515 0.17769764 -0.89792768 0.23354574 1.1974748 -330.55515 0 7600 -330.55515 -330.55515 0.14241912 0.13158251 -0.063039054 0.3587139 -330.55515 0 7700 -330.55515 -330.55515 -0.058252562 0.0061851314 -0.081714668 -0.09922815 -330.55515 0 7709 -330.55515 -330.55515 0.052201889 0.10219989 0.038896305 0.015509475 -330.55515 0 Loop time of 0.281595 on 1 procs for 271 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.55514538 -330.555150567 -330.555150567 Force two-norm initial, final = 0.0673231 0.000149905 Force max component initial, final = 0.0469672 0.000126547 Final line search alpha, max atom move = 1 0.000126547 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23138 | 0.23138 | 0.23138 | 0.0 | 82.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060935 | 0.0060935 | 0.0060935 | 0.0 | 2.16 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.10 Other | | 0.04379 | | | 15.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 7709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7709 -330.55249 -330.55249 4.7768471 -38.098401 36.069362 16.35958 -330.55249 0 7800 -330.5525 -330.5525 -0.29444327 -0.52924597 0.13183187 -0.48591571 -330.5525 0 7900 -330.5525 -330.5525 -0.03377331 0.1616163 -0.13414545 -0.12879078 -330.5525 0 8000 -330.5525 -330.5525 0.060631038 0.11573756 0.0097365652 0.056418989 -330.5525 0 8100 -330.5525 -330.5525 -0.00082282929 0.0011280403 0.0013464893 -0.0049430175 -330.5525 0 8200 -330.5525 -330.5525 -4.6153607e-07 5.8516053e-06 -3.8598039e-06 -3.3764096e-06 -330.5525 0 8300 -330.5525 -330.5525 -1.0279468e-07 -1.2572856e-07 -1.2657765e-07 -5.6077843e-08 -330.5525 0 8400 -330.5525 -330.5525 -4.8961501e-09 -7.784679e-10 -4.6257752e-09 -9.2842072e-09 -330.5525 0 8422 -330.5525 -330.5525 -1.7440133e-09 -1.1392706e-09 -2.1681925e-10 -3.8759502e-09 -330.5525 0 Loop time of 0.544659 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552491706 -330.552497945 -330.552497945 Force two-norm initial, final = 0.068396 1.01388e-11 Force max component initial, final = 0.047172 4.79901e-12 Final line search alpha, max atom move = 1 4.79901e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47393 | 0.47393 | 0.47393 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.14 Other | | 0.05386 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 8422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8422 -330.54943 -330.54943 5.4120877 -38.394481 35.868805 18.761939 -330.54943 0 8500 -330.54944 -330.54944 0.54343398 0.27855371 0.45096555 0.90078268 -330.54944 0 8600 -330.54944 -330.54944 0.05280934 0.031483781 0.010991987 0.11595225 -330.54944 0 8700 -330.54944 -330.54944 0.024732607 0.041757259 0.032666022 -0.00022546099 -330.54944 0 8715 -330.54944 -330.54944 -0.0019666721 -0.0020835768 -0.0010431784 -0.002773261 -330.54944 0 Loop time of 0.221157 on 1 procs for 293 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 = -330.549433727 -330.549441087 -330.549441087 Force two-norm initial, final = 0.0695253 8.14635e-06 Force max component initial, final = 0.0475389 3.43373e-06 Final line search alpha, max atom move = 1 3.43373e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19241 | 0.19241 | 0.19241 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065064 | 0.0065064 | 0.0065064 | 0.0 | 2.94 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.14 Other | | 0.02186 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 8715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8715 -330.546 -330.546 6.0452704 -38.517047 35.649014 21.003845 -330.546 0 8800 -330.54601 -330.54601 0.78560736 1.117256 0.08781415 1.1517519 -330.54601 0 8900 -330.54601 -330.54601 0.22336433 0.097218918 0.16113083 0.41174325 -330.54601 0 9000 -330.54601 -330.54601 0.028418304 -0.0088220976 0.04713052 0.046946491 -330.54601 0 9100 -330.54601 -330.54601 3.9126634e-05 -0.00032176555 0.00023412839 0.00020501707 -330.54601 0 9200 -330.54601 -330.54601 1.8768913e-06 3.7307926e-06 -5.4827774e-07 2.4481591e-06 -330.54601 0 9300 -330.54601 -330.54601 -1.2558582e-08 -7.8022961e-09 -1.1311774e-07 8.324429e-08 -330.54601 0 9380 -330.54601 -330.54601 -5.858228e-09 -5.4873172e-09 -1.4689987e-09 -1.0618368e-08 -330.54601 0 Loop time of 0.46066 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 = -330.545996946 -330.546005483 -330.546005483 Force two-norm initial, final = 0.0705375 1.65243e-11 Force max component initial, final = 0.0476909 1.31472e-11 Final line search alpha, max atom move = 1 1.31472e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40186 | 0.40186 | 0.40186 | 0.0 | 87.24 Neigh | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.14 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 2.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.13 Other | | 0.04414 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 9380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9380 -330.54221 -330.54221 6.702137 -38.550617 35.430874 23.226154 -330.54221 0 9400 -330.54222 -330.54222 1.3524305 0.64981295 2.0078574 1.3996211 -330.54222 0 9500 -330.54222 -330.54222 -0.13515313 0.24412864 -0.62837163 -0.0212164 -330.54222 0 9600 -330.54222 -330.54222 0.045245599 -0.082611046 0.16008341 0.058264434 -330.54222 0 9700 -330.54222 -330.54222 0.13891371 0.20072671 0.12408194 0.09193248 -330.54222 0 9800 -330.54222 -330.54222 0.00051395511 0.0054038009 -0.0055245972 0.0016626617 -330.54222 0 9900 -330.54222 -330.54222 2.2007046e-06 6.9294344e-05 -8.8632191e-05 2.5939961e-05 -330.54222 0 10000 -330.54222 -330.54222 3.049701e-07 -4.0565409e-06 2.9194368e-07 4.6795076e-06 -330.54222 0 10024 -330.54222 -330.54222 1.2132544e-06 2.1092756e-06 1.0525527e-06 4.7793482e-07 -330.54222 0 Loop time of 0.461911 on 1 procs for 644 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 = -330.542207023 -330.542216845 -330.542216845 Force two-norm initial, final = 0.0715731 3.10561e-09 Force max component initial, final = 0.0477327 2.61183e-09 Final line search alpha, max atom move = 1 2.61183e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40184 | 0.40184 | 0.40184 | 0.0 | 87.00 Neigh | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.20 Comm | 0.013399 | 0.013399 | 0.013399 | 0.0 | 2.90 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.14 Other | | 0.04498 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 10024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10024 -330.53809 -330.53809 7.0662395 -38.54937 34.971777 24.776311 -330.53809 0 10100 -330.5381 -330.5381 0.074130629 0.053524984 0.102174 0.066692905 -330.5381 0 10200 -330.5381 -330.5381 0.0017834042 0.0026760465 0.0030617823 -0.00038761612 -330.5381 0 10300 -330.5381 -330.5381 0.00111716 -0.0022725645 0.0042252638 0.0013987807 -330.5381 0 10400 -330.5381 -330.5381 -2.3095918e-06 -5.2946315e-07 -2.5854776e-07 -6.1407646e-06 -330.5381 0 10496 -330.5381 -330.5381 -2.1370977e-09 -6.8653884e-09 -2.4018046e-09 2.8558997e-09 -330.5381 0 Loop time of 0.329347 on 1 procs for 472 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 = -330.538090021 -330.538100866 -330.538100866 Force two-norm initial, final = 0.0721062 1.97399e-11 Force max component initial, final = 0.0477315 8.50119e-12 Final line search alpha, max atom move = 1 8.50119e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2872 | 0.2872 | 0.2872 | 0.0 | 87.20 Neigh | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.20 Comm | 0.0096848 | 0.0096848 | 0.0096848 | 0.0 | 2.94 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.14 Other | | 0.03126 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 10496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10496 -330.53367 -330.53367 7.1126834 -38.510319 34.252872 25.595497 -330.53367 0 10500 -330.53368 -330.53368 -25.10904 -34.547409 -28.173869 -12.605841 -330.53368 0 10600 -330.53368 -330.53368 0.0034711536 -0.0060787661 0.0028381343 0.013654093 -330.53368 0 10700 -330.53368 -330.53368 0.00023554734 0.00072082734 -0.0012397728 0.0012255874 -330.53368 0 10800 -330.53368 -330.53368 0.00024597624 -0.00022145093 0.00051343344 0.00044594621 -330.53368 0 10900 -330.53368 -330.53368 8.2221336e-06 1.0292883e-05 1.1067899e-05 3.3056188e-06 -330.53368 0 10985 -330.53368 -330.53368 1.9779139e-09 6.3264813e-09 -4.3163337e-09 3.9235942e-09 -330.53368 0 Loop time of 0.342228 on 1 procs for 489 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 = -330.533672596 -330.533684028 -330.533684028 Force two-norm initial, final = 0.0720318 1.55388e-11 Force max component initial, final = 0.0476835 7.83394e-12 Final line search alpha, max atom move = 1 7.83394e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29789 | 0.29789 | 0.29789 | 0.0 | 87.04 Neigh | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.21 Comm | 0.010101 | 0.010101 | 0.010101 | 0.0 | 2.95 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.15 Other | | 0.03291 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 10985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10985 -330.52898 -330.52898 8.1488187 -38.250761 34.290788 28.406429 -330.52898 0 11000 -330.52899 -330.52899 -2.9215626 -3.8163784 0.52091602 -5.4692255 -330.52899 0 11100 -330.52899 -330.52899 0.10388318 0.11669051 0.11680615 0.078152862 -330.52899 0 11200 -330.52899 -330.52899 0.0020386847 0.0014576706 0.0010753998 0.0035829837 -330.52899 0 11300 -330.52899 -330.52899 0.00037982806 0.00036069279 0.00029876343 0.00048002795 -330.52899 0 11305 -330.52899 -330.52899 -0.00041302328 -0.00042299061 -0.00043452433 -0.0003815549 -330.52899 0 Loop time of 0.225406 on 1 procs for 320 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 = -330.528979843 -330.528992771 -330.528992771 Force two-norm initial, final = 0.073619 9.37881e-07 Force max component initial, final = 0.0473624 5.38014e-07 Final line search alpha, max atom move = 1 5.38014e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1953 | 0.1953 | 0.1953 | 0.0 | 86.64 Neigh | 0.0018938 | 0.0018938 | 0.0018938 | 0.0 | 0.84 Comm | 0.0065629 | 0.0065629 | 0.0065629 | 0.0 | 2.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.04 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.14 Other | | 0.02124 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 11305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11305 -330.52403 -330.52403 10.327023 -37.772 35.206963 33.546105 -330.52403 0 11400 -330.52405 -330.52405 -0.2073105 0.13846487 -0.49678098 -0.26361539 -330.52405 0 11500 -330.52405 -330.52405 -0.39187392 -0.13571356 -0.73445565 -0.30545254 -330.52405 0 11600 -330.52405 -330.52405 -0.26697479 -0.15827093 -0.44418623 -0.19846719 -330.52405 0 11700 -330.52405 -330.52405 0.004854182 0.044739756 -0.019385753 -0.010791457 -330.52405 0 11776 -330.52405 -330.52405 -3.4657004e-05 5.8646452e-06 -0.00014935047 3.9514814e-05 -330.52405 0 Loop time of 0.333703 on 1 procs for 471 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 = -330.524034031 -330.524050542 -330.524050542 Force two-norm initial, final = 0.0774792 5.57068e-07 Force max component initial, final = 0.04677 1.84923e-07 Final line search alpha, max atom move = 1 1.84923e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28975 | 0.28975 | 0.28975 | 0.0 | 86.83 Neigh | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.38 Comm | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 2.96 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03229 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 11776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11776 -330.51886 -330.51886 11.17837 -37.398437 35.075489 35.858057 -330.51886 0 11800 -330.51888 -330.51888 2.8936271 1.7546081 3.5865133 3.33976 -330.51888 0 11900 -330.51888 -330.51888 0.37700983 0.90762407 -0.10766511 0.33107053 -330.51888 0 12000 -330.51888 -330.51888 0.053887063 0.093446172 -0.0055699399 0.073784956 -330.51888 0 12100 -330.51888 -330.51888 0.018815093 -0.0035544987 0.019487082 0.040512695 -330.51888 0 12200 -330.51888 -330.51888 1.0792522e-05 -0.00013929848 0.00015128377 2.0392276e-05 -330.51888 0 12286 -330.51888 -330.51888 1.9793308e-07 2.4150859e-07 1.7857709e-07 1.7371357e-07 -330.51888 0 Loop time of 0.365675 on 1 procs for 510 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 = -330.518861536 -330.518880463 -330.518880463 Force two-norm initial, final = 0.0788729 4.30545e-10 Force max component initial, final = 0.0463078 2.99062e-10 Final line search alpha, max atom move = 1 2.99062e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31647 | 0.31647 | 0.31647 | 0.0 | 86.54 Neigh | 0.0025651 | 0.0025651 | 0.0025651 | 0.0 | 0.70 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.14 Other | | 0.03517 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 12286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12286 -330.51349 -330.51349 10.011735 -37.175265 33.356312 33.854159 -330.51349 0 12300 -330.51351 -330.51351 0.68155559 0.77345905 -0.32208312 1.5932909 -330.51351 0 12400 -330.51351 -330.51351 0.16438839 0.18870695 0.16520555 0.13925267 -330.51351 0 12500 -330.51351 -330.51351 0.45091141 -0.22965433 0.92422378 0.65816478 -330.51351 0 12600 -330.51351 -330.51351 0.07799934 0.15491777 0.017345899 0.061734349 -330.51351 0 12700 -330.51351 -330.51351 0.025447492 -0.026225438 0.039421994 0.063145921 -330.51351 0 12800 -330.51351 -330.51351 1.4086875e-05 -0.00010396799 0.00022230106 -7.6072441e-05 -330.51351 0 12900 -330.51351 -330.51351 4.8584668e-06 2.5546433e-06 5.1817779e-06 6.8389791e-06 -330.51351 0 13000 -330.51351 -330.51351 -9.8400502e-08 -9.4428236e-08 -1.2693374e-07 -7.3839533e-08 -330.51351 0 13010 -330.51351 -330.51351 -3.2832996e-09 -3.0281597e-08 1.0173195e-08 1.0258504e-08 -330.51351 0 Loop time of 0.496177 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 = -330.513489846 -330.513507638 -330.513507638 Force two-norm initial, final = 0.0760046 4.81948e-11 Force max component initial, final = 0.0460319 3.74983e-11 Final line search alpha, max atom move = 1 3.74983e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43186 | 0.43186 | 0.43186 | 0.0 | 87.04 Neigh | 0.0028493 | 0.0028493 | 0.0028493 | 0.0 | 0.57 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 2.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.13 Other | | 0.04631 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 13010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13010 -330.50794 -330.50794 9.4787435 -36.74741 32.11787 33.06577 -330.50794 0 13100 -330.50796 -330.50796 0.33467342 -0.5533079 0.63495686 0.9223713 -330.50796 0 13200 -330.50796 -330.50796 -0.034385279 -0.17376707 0.021601615 0.049009615 -330.50796 0 13300 -330.50796 -330.50796 -0.14343565 -0.22133034 -0.10222242 -0.10675419 -330.50796 0 13400 -330.50796 -330.50796 0.007476282 -0.0060139942 0.011682634 0.016760206 -330.50796 0 13500 -330.50796 -330.50796 0.00021308693 0.00020045323 0.00022364429 0.00021516327 -330.50796 0 13501 -330.50796 -330.50796 -6.2843378e-05 0.00026712714 -0.0012238074 0.00076815014 -330.50796 0 Loop time of 0.369735 on 1 procs for 491 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 = -330.507942015 -330.507958901 -330.507958901 Force two-norm initial, final = 0.0742413 1.83895e-06 Force max component initial, final = 0.0455026 1.51535e-06 Final line search alpha, max atom move = 1 1.51535e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32003 | 0.32003 | 0.32003 | 0.0 | 86.56 Neigh | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.52 Comm | 0.011032 | 0.011032 | 0.011032 | 0.0 | 2.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.03621 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 13501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13501 -330.50224 -330.50224 9.7241514 -36.138367 31.478544 33.832277 -330.50224 0 13600 -330.50226 -330.50226 -0.66088383 0.2151714 -1.0603019 -1.1375209 -330.50226 0 13700 -330.50226 -330.50226 -0.166436 0.15369313 -0.27786369 -0.37513744 -330.50226 0 13800 -330.50226 -330.50226 -0.081941198 0.048348845 -0.16541706 -0.12875538 -330.50226 0 13896 -330.50226 -330.50226 0.0041722992 -0.002355754 0.0091680579 0.0057045937 -330.50226 0 Loop time of 0.602579 on 1 procs for 395 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.502241208 -330.502258515 -330.502258515 Force two-norm initial, final = 0.0740114 1.37082e-05 Force max component initial, final = 0.0447489 1.13522e-05 Final line search alpha, max atom move = 1 1.13522e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51915 | 0.51915 | 0.51915 | 0.0 | 86.15 Neigh | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.32 Comm | 0.0090477 | 0.0090477 | 0.0090477 | 0.0 | 1.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.07 Other | | 0.07201 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 13896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13896 -330.49641 -330.49641 10.176665 -35.464009 31.008378 34.985625 -330.49641 0 13900 -330.49642 -330.49642 -22.978769 -34.474116 -31.32933 -3.1328596 -330.49642 0 14000 -330.49643 -330.49643 -1.3927208 -1.737978 -0.91434153 -1.5258429 -330.49643 0 14100 -330.49643 -330.49643 -0.42115608 -0.26042884 -0.82222106 -0.18081834 -330.49643 0 14200 -330.49643 -330.49643 -0.15321005 -0.082979614 0.083491804 -0.46014235 -330.49643 0 14300 -330.49643 -330.49643 0.014168752 0.015578441 0.014090224 0.01283759 -330.49643 0 14400 -330.49643 -330.49643 -0.0001078741 -0.00014758048 -0.00013549903 -4.0542795e-05 -330.49643 0 14500 -330.49643 -330.49643 2.7211106e-06 6.0154164e-05 7.6958306e-05 -0.00012894914 -330.49643 0 14600 -330.49643 -330.49643 -6.9082282e-08 -2.0101715e-07 -2.334568e-06 2.3283383e-06 -330.49643 0 14700 -330.49643 -330.49643 -2.6874118e-08 -2.5022638e-08 -3.7206674e-08 -1.8393042e-08 -330.49643 0 14722 -330.49643 -330.49643 9.9605673e-09 7.3368402e-09 3.0093729e-08 -7.548867e-09 -330.49643 0 Loop time of 1.17684 on 1 procs for 826 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.496411664 -330.496430273 -330.496430273 Force two-norm initial, final = 0.0741142 4.01057e-11 Force max component initial, final = 0.0439143 3.72636e-11 Final line search alpha, max atom move = 1 3.72636e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94916 | 0.94916 | 0.94916 | 0.0 | 80.65 Neigh | 0.014633 | 0.014633 | 0.014633 | 0.0 | 1.24 Comm | 0.051327 | 0.051327 | 0.051327 | 0.0 | 4.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.07 Other | | 0.1607 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 14722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14722 -330.49048 -330.49048 9.9700704 -34.790572 30.004878 34.695906 -330.49048 0 14800 -330.4905 -330.4905 -0.033820016 -0.050866587 -0.0448897 -0.0057037621 -330.4905 0 14900 -330.4905 -330.4905 -0.0023449171 -0.010741842 0.004611652 -0.00090456116 -330.4905 0 15000 -330.4905 -330.4905 -6.1801127e-06 -2.5257467e-05 -4.5628821e-07 7.1734177e-06 -330.4905 0 15085 -330.4905 -330.4905 5.114797e-06 -1.1152725e-05 2.4745099e-05 1.7520168e-06 -330.4905 0 Loop time of 0.260807 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490478024 -330.490496268 -330.490496268 Force two-norm initial, final = 0.0726952 3.48336e-08 Force max component initial, final = 0.0430808 3.0641e-08 Final line search alpha, max atom move = 1 3.0641e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22607 | 0.22607 | 0.22607 | 0.0 | 86.68 Neigh | 0.0025694 | 0.0025694 | 0.0025694 | 0.0 | 0.99 Comm | 0.0075307 | 0.0075307 | 0.0075307 | 0.0 | 2.89 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.13 Other | | 0.02423 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 15085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15085 -330.48446 -330.48446 9.1982559 -34.068682 28.553908 33.109541 -330.48446 0 15100 -330.48448 -330.48448 -8.9250222 -13.596613 -1.2099026 -11.968551 -330.48448 0 15200 -330.48448 -330.48448 0.265531 0.34799065 0.68283146 -0.23422911 -330.48448 0 15300 -330.48448 -330.48448 -0.71575702 -0.94393803 -0.37889198 -0.82444106 -330.48448 0 15400 -330.48448 -330.48448 -0.013529277 0.041904895 -0.11385375 0.031361028 -330.48448 0 15500 -330.48448 -330.48448 0.0025248081 0.0021203429 -0.00025582227 0.0057099035 -330.48448 0 15600 -330.48448 -330.48448 1.894107e-05 2.2175371e-05 1.8393747e-05 1.6254093e-05 -330.48448 0 15700 -330.48448 -330.48448 -7.8427083e-08 -6.1299471e-08 -1.1500512e-07 -5.8976657e-08 -330.48448 0 15783 -330.48448 -330.48448 3.932763e-09 -1.2782485e-09 5.362109e-09 7.7144285e-09 -330.48448 0 Loop time of 0.526752 on 1 procs for 698 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 = -330.484463067 -330.484480057 -330.484480057 Force two-norm initial, final = 0.0699882 1.31741e-11 Force max component initial, final = 0.0421873 9.55261e-12 Final line search alpha, max atom move = 1 9.55261e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 85.86 Neigh | 0.0051014 | 0.0051014 | 0.0051014 | 0.0 | 0.97 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 2.99 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.13 Other | | 0.05276 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 15783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15783 -330.47839 -330.47839 8.5910135 -33.206324 27.221011 31.758353 -330.47839 0 15800 -330.4784 -330.4784 0.14275157 0.13068725 0.8863518 -0.58878434 -330.4784 0 15900 -330.47841 -330.47841 0.13364721 -0.0083133795 -0.01213015 0.42138517 -330.47841 0 16000 -330.47841 -330.47841 0.047244492 0.07358168 0.051288092 0.016863705 -330.47841 0 16100 -330.47841 -330.47841 0.0028883087 0.0096971157 0.0057065944 -0.006738784 -330.47841 0 16126 -330.47841 -330.47841 0.0068116558 0.0038270001 -0.0016489182 0.018256886 -330.47841 0 Loop time of 0.24574 on 1 procs for 343 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 = -330.47838933 -330.478405235 -330.478405235 Force two-norm initial, final = 0.0674729 2.41735e-05 Force max component initial, final = 0.0411198 2.26073e-05 Final line search alpha, max atom move = 1 2.26073e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.212 | 0.212 | 0.212 | 0.0 | 86.27 Neigh | 0.0020218 | 0.0020218 | 0.0020218 | 0.0 | 0.82 Comm | 0.0073297 | 0.0073297 | 0.0073297 | 0.0 | 2.98 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.14 Other | | 0.02398 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 16126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16126 -330.47228 -330.47228 9.3635744 -32.091694 26.952274 33.230143 -330.47228 0 16200 -330.47229 -330.47229 0.23951813 0.20885393 0.13102136 0.3786791 -330.47229 0 16300 -330.47229 -330.47229 0.032605579 0.047956906 -0.012157324 0.062017156 -330.47229 0 16400 -330.47229 -330.47229 0.024344675 0.0024183303 0.0031359161 0.067479779 -330.47229 0 16500 -330.47229 -330.47229 -0.0011792865 -0.0012744622 -0.0013029621 -0.00096043516 -330.47229 0 16546 -330.47229 -330.47229 0.00038283526 0.00059984331 0.00031393787 0.00023472461 -330.47229 0 Loop time of 0.297601 on 1 procs for 420 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 = -330.472277444 -330.472293955 -330.472293955 Force two-norm initial, final = 0.0676556 9.25338e-07 Force max component initial, final = 0.0411497 7.42841e-07 Final line search alpha, max atom move = 1 7.42841e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25759 | 0.25759 | 0.25759 | 0.0 | 86.55 Neigh | 0.0032535 | 0.0032535 | 0.0032535 | 0.0 | 1.09 Comm | 0.0086501 | 0.0086501 | 0.0086501 | 0.0 | 2.91 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.14 Other | | 0.02763 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 16546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16546 -330.46615 -330.46615 10.489755 -30.841407 26.959622 35.351048 -330.46615 0 16600 -330.46617 -330.46617 0.049744124 0.26653206 -0.20780602 0.090506333 -330.46617 0 16700 -330.46617 -330.46617 0.14922679 0.16327982 0.094835031 0.18956552 -330.46617 0 16800 -330.46617 -330.46617 0.059685356 0.015040916 -0.00017260576 0.16418776 -330.46617 0 16900 -330.46617 -330.46617 -0.073189908 -0.074452901 -0.073723395 -0.071393427 -330.46617 0 16988 -330.46617 -330.46617 0.00018629585 0.0001822496 0.00021156369 0.00016507427 -330.46617 0 Loop time of 0.335646 on 1 procs for 442 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 = -330.466148049 -330.466165741 -330.466165741 Force two-norm initial, final = 0.0685567 4.88794e-07 Force max component initial, final = 0.0437765 2.61983e-07 Final line search alpha, max atom move = 1 2.61983e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2908 | 0.2908 | 0.2908 | 0.0 | 86.64 Neigh | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.66 Comm | 0.0095842 | 0.0095842 | 0.0095842 | 0.0 | 2.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.13 Other | | 0.03253 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 16988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16988 -330.46002 -330.46002 11.44997 -29.489299 26.811722 37.027488 -330.46002 0 17000 -330.46004 -330.46004 -1.8669665 -3.8736395 2.5340685 -4.2613285 -330.46004 0 17100 -330.46004 -330.46004 0.050916105 -0.042099941 0.10913044 0.085717813 -330.46004 0 17200 -330.46004 -330.46004 0.044263287 0.082694962 -0.026243746 0.076338646 -330.46004 0 17300 -330.46004 -330.46004 0.085109342 0.21463809 -0.096309562 0.1369995 -330.46004 0 17400 -330.46004 -330.46004 -0.0070020029 -0.010678259 0.0014453499 -0.0117731 -330.46004 0 17500 -330.46004 -330.46004 0.008483895 0.01517108 0.011156978 -0.00087637297 -330.46004 0 17600 -330.46004 -330.46004 -8.2631682e-07 1.6101578e-05 -3.4545051e-05 1.5964523e-05 -330.46004 0 17700 -330.46004 -330.46004 -9.2366231e-09 4.8940377e-07 4.3126313e-07 -9.4837677e-07 -330.46004 0 17800 -330.46004 -330.46004 4.8658633e-09 3.8202218e-09 -2.2869531e-09 1.3064321e-08 -330.46004 0 17818 -330.46004 -330.46004 5.1902716e-09 2.7191425e-09 8.8957658e-09 3.9559066e-09 -330.46004 0 Loop time of 0.611912 on 1 procs for 830 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 = -330.460021295 -330.460039946 -330.460039946 Force two-norm initial, final = 0.0690416 2.006e-11 Force max component initial, final = 0.045853 1.10159e-11 Final line search alpha, max atom move = 1 1.10159e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52927 | 0.52927 | 0.52927 | 0.0 | 86.49 Neigh | 0.0032568 | 0.0032568 | 0.0032568 | 0.0 | 0.53 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 2.98 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.13 Other | | 0.06018 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 17818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17818 -330.45392 -330.45392 11.789241 -28.063944 26.158621 37.273046 -330.45392 0 17900 -330.45394 -330.45394 -0.16221743 -0.8060695 0.41735394 -0.097936736 -330.45394 0 18000 -330.45394 -330.45394 -0.04527769 0.0032379966 -0.038349839 -0.10072123 -330.45394 0 18100 -330.45394 -330.45394 -0.011423883 -0.0049377856 -0.0040153375 -0.025318526 -330.45394 0 18200 -330.45394 -330.45394 0.00075151116 -0.02177583 0.018481238 0.0055491254 -330.45394 0 18300 -330.45394 -330.45394 -4.2120749e-06 -5.3017201e-05 3.9680542e-05 7.004347e-07 -330.45394 0 18400 -330.45394 -330.45394 1.4820593e-08 -7.8907279e-08 7.7840466e-08 4.5528591e-08 -330.45394 0 18493 -330.45394 -330.45394 -6.8465181e-10 -3.20249e-09 -3.1829628e-10 1.4668309e-09 -330.45394 0 Loop time of 0.492582 on 1 procs for 675 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 = -330.453917051 -330.453935973 -330.453935973 Force two-norm initial, final = 0.0679636 4.77118e-12 Force max component initial, final = 0.0461576 3.96604e-12 Final line search alpha, max atom move = 1 3.96604e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42789 | 0.42789 | 0.42789 | 0.0 | 86.87 Neigh | 0.0023699 | 0.0023699 | 0.0023699 | 0.0 | 0.48 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 2.90 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.14 Other | | 0.04723 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 18493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18493 -330.44786 -330.44786 11.749468 -26.534498 25.189299 36.593604 -330.44786 0 18500 -330.44787 -330.44787 3.2005666 2.3310032 4.8430988 2.4275978 -330.44787 0 18600 -330.44787 -330.44787 0.045200897 0.74748868 -0.090991931 -0.52089405 -330.44787 0 18700 -330.44787 -330.44787 0.21703106 0.28999919 0.15945205 0.20164196 -330.44787 0 18800 -330.44787 -330.44787 0.0069703109 0.023004281 -0.00039666198 -0.0016966866 -330.44787 0 18900 -330.44787 -330.44787 0.00034836151 -0.023334944 0.011235795 0.013144233 -330.44787 0 19000 -330.44787 -330.44787 2.8017659e-07 -1.3597111e-06 1.9172009e-06 2.8303991e-07 -330.44787 0 19100 -330.44787 -330.44787 2.5115361e-07 2.0000693e-07 2.8404946e-07 2.6940445e-07 -330.44787 0 19107 -330.44787 -330.44787 -1.6893337e-08 -7.4274038e-08 2.5026714e-07 -2.2667312e-07 -330.44787 0 Loop time of 0.428041 on 1 procs for 614 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 = -330.447855032 -330.447873268 -330.447873268 Force two-norm initial, final = 0.0658067 4.29623e-10 Force max component initial, final = 0.0453167 3.09922e-10 Final line search alpha, max atom move = 1 3.09922e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37135 | 0.37135 | 0.37135 | 0.0 | 86.76 Neigh | 0.0030937 | 0.0030937 | 0.0030937 | 0.0 | 0.72 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.13 Other | | 0.04064 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 19107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19107 -330.44185 -330.44185 11.78343 -24.865999 24.26053 35.95576 -330.44185 0 19200 -330.44187 -330.44187 -0.68020643 -0.42116044 -0.34923678 -1.2702221 -330.44187 0 19300 -330.44187 -330.44187 -0.024637032 -0.62482536 0.19305558 0.35785868 -330.44187 0 19400 -330.44187 -330.44187 -0.056121671 0.2680846 -0.26854766 -0.16790195 -330.44187 0 19500 -330.44187 -330.44187 0.011403554 0.011684627 0.011399453 0.011126583 -330.44187 0 19600 -330.44187 -330.44187 -1.1356912e-06 9.2318775e-06 -1.5184448e-06 -1.1120506e-05 -330.44187 0 19700 -330.44187 -330.44187 -6.7802638e-09 2.083184e-07 -2.6912401e-07 4.0464822e-08 -330.44187 0 19705 -330.44187 -330.44187 -2.4451629e-07 7.3964571e-07 -9.8813048e-07 -4.850641e-07 -330.44187 0 Loop time of 0.43425 on 1 procs for 598 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 = -330.441853825 -330.441871332 -330.441871332 Force two-norm initial, final = 0.0636472 1.65922e-09 Force max component initial, final = 0.0445273 1.22368e-09 Final line search alpha, max atom move = 1 1.22368e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37584 | 0.37584 | 0.37584 | 0.0 | 86.55 Neigh | 0.004029 | 0.004029 | 0.004029 | 0.0 | 0.93 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.14 Other | | 0.04124 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 19705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19705 -330.43593 -330.43593 11.886725 -23.058505 23.368411 35.350268 -330.43593 0 19800 -330.43595 -330.43595 -0.037808578 -0.080766192 -0.0063512677 -0.026308274 -330.43595 0 19900 -330.43595 -330.43595 -0.018076766 -0.020671374 -0.0041906733 -0.02936825 -330.43595 0 20000 -330.43595 -330.43595 -0.0045978137 -0.0051815477 -0.0083868387 -0.00022505463 -330.43595 0 20100 -330.43595 -330.43595 -0.0011615646 -0.0011836766 -0.0010490267 -0.0012519906 -330.43595 0 20200 -330.43595 -330.43595 -5.231832e-08 -4.0018302e-07 1.1102789e-06 -8.6705082e-07 -330.43595 0 20221 -330.43595 -330.43595 2.7809142e-07 3.4157894e-07 2.4179677e-07 2.5089855e-07 -330.43595 0 Loop time of 0.376514 on 1 procs for 516 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 = -330.435932298 -330.435949147 -330.435949147 Force two-norm initial, final = 0.0614863 6.35746e-10 Force max component initial, final = 0.043778 4.23031e-10 Final line search alpha, max atom move = 1 4.23031e-10 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32531 | 0.32531 | 0.32531 | 0.0 | 86.40 Neigh | 0.003865 | 0.003865 | 0.003865 | 0.0 | 1.03 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 2.92 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.13 Other | | 0.03578 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 20221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20221 -330.43011 -330.43011 12.013895 -21.117448 22.477147 34.681985 -330.43011 0 20300 -330.43013 -330.43013 -0.085164262 -0.042381815 -0.070329107 -0.14278186 -330.43013 0 20400 -330.43013 -330.43013 -0.15604128 -0.1671547 -0.25264576 -0.048323395 -330.43013 0 20500 -330.43013 -330.43013 0.0015639712 0.0045215124 -0.0055693874 0.0057397886 -330.43013 0 20600 -330.43013 -330.43013 -0.0019517175 -0.0014750308 -0.0022051542 -0.0021749675 -330.43013 0 20700 -330.43013 -330.43013 1.5114541e-07 2.3579987e-07 1.7989608e-07 3.7740274e-08 -330.43013 0 20793 -330.43013 -330.43013 7.0935633e-09 7.5825251e-09 7.4613037e-09 6.236861e-09 -330.43013 0 Loop time of 0.395531 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430109104 -330.430125279 -330.430125279 Force two-norm initial, final = 0.0592272 1.55035e-11 Force max component initial, final = 0.0429508 9.39073e-12 Final line search alpha, max atom move = 1 9.39073e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34374 | 0.34374 | 0.34374 | 0.0 | 86.91 Neigh | 0.0032322 | 0.0032322 | 0.0032322 | 0.0 | 0.82 Comm | 0.011271 | 0.011271 | 0.011271 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.13 Other | | 0.03667 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 20793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20793 -330.4244 -330.4244 12.105582 -19.051813 21.540997 33.827562 -330.4244 0 20800 -330.42441 -330.42441 -4.273325 -5.7153398 -2.8132068 -4.2914283 -330.42441 0 20900 -330.42442 -330.42442 -0.030517301 -0.14201207 -0.10277631 0.15323648 -330.42442 0 21000 -330.42442 -330.42442 -0.00075268391 -0.00073678119 -0.00061493059 -0.00090633994 -330.42442 0 21073 -330.42442 -330.42442 -0.00010357551 -7.527551e-05 -8.3396869e-05 -0.00015205416 -330.42442 0 Loop time of 0.191347 on 1 procs for 280 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 = -330.424402513 -330.424417887 -330.424417887 Force two-norm initial, final = 0.0567373 2.34979e-07 Force max component initial, final = 0.0418932 1.88307e-07 Final line search alpha, max atom move = 1 1.88307e-07 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16452 | 0.16452 | 0.16452 | 0.0 | 85.98 Neigh | 0.0034761 | 0.0034761 | 0.0034761 | 0.0 | 1.82 Comm | 0.0055974 | 0.0055974 | 0.0055974 | 0.0 | 2.93 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.14 Other | | 0.01745 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21073 -330.41883 -330.41883 12.251036 -16.870589 20.633423 32.990274 -330.41883 0 21100 -330.41884 -330.41884 -0.59038136 -1.3077555 0.35519348 -0.81858203 -330.41884 0 21200 -330.41884 -330.41884 -0.027011272 -0.058908722 -0.019729521 -0.0023955731 -330.41884 0 21297 -330.41884 -330.41884 -0.0017867936 0.003192041 -0.0033480711 -0.0052043507 -330.41884 0 Loop time of 0.183069 on 1 procs for 224 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 = -330.418830178 -330.418844724 -330.418844724 Force two-norm initial, final = 0.0542801 8.77641e-06 Force max component initial, final = 0.0408568 6.44525e-06 Final line search alpha, max atom move = 1 6.44525e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15593 | 0.15593 | 0.15593 | 0.0 | 85.18 Neigh | 0.0034511 | 0.0034511 | 0.0034511 | 0.0 | 1.89 Comm | 0.005456 | 0.005456 | 0.005456 | 0.0 | 2.98 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.13 Other | | 0.01796 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21297 -330.41341 -330.41341 12.405468 -14.601842 19.724417 32.093828 -330.41341 0 21300 -330.41341 -330.41341 13.396189 10.097154 8.6076117 21.4838 -330.41341 0 21400 -330.41342 -330.41342 0.24673053 0.23610822 0.16748015 0.33660321 -330.41342 0 21500 -330.41342 -330.41342 -0.062742229 -0.027311694 -0.084474587 -0.076440406 -330.41342 0 21600 -330.41342 -330.41342 0.0037975034 -0.013198064 0.0064576164 0.018132958 -330.41342 0 21700 -330.41342 -330.41342 5.8613817e-06 -8.7369401e-06 1.5959228e-05 1.0361858e-05 -330.41342 0 21800 -330.41342 -330.41342 4.2333529e-08 -3.6576346e-08 4.9287946e-08 1.1428899e-07 -330.41342 0 21807 -330.41342 -330.41342 8.6196873e-08 1.079825e-07 1.0737477e-07 4.323335e-08 -330.41342 0 Loop time of 0.36265 on 1 procs for 510 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 = -330.41340934 -330.413423071 -330.413423071 Force two-norm initial, final = 0.0517941 1.96316e-10 Force max component initial, final = 0.039747 1.33737e-10 Final line search alpha, max atom move = 1 1.33737e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31511 | 0.31511 | 0.31511 | 0.0 | 86.89 Neigh | 0.0031636 | 0.0031636 | 0.0031636 | 0.0 | 0.87 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 2.89 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.12 Other | | 0.03335 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 21807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21807 -330.40816 -330.40816 12.549852 -12.2929 18.813907 31.128548 -330.40816 0 21900 -330.40817 -330.40817 -0.092673604 -0.2131927 0.087253767 -0.15208188 -330.40817 0 22000 -330.40817 -330.40817 -0.10677346 -0.10388891 -0.080811991 -0.13561949 -330.40817 0 22100 -330.40817 -330.40817 -0.22584371 -0.082979714 -0.3288212 -0.26573022 -330.40817 0 22200 -330.40817 -330.40817 -0.00023658855 -0.0046411518 0.0095621642 -0.0056307781 -330.40817 0 22300 -330.40817 -330.40817 -2.0000202e-05 0.00012978372 5.7784505e-05 -0.00024756883 -330.40817 0 22400 -330.40817 -330.40817 -1.901671e-06 -7.1377191e-06 -3.4264593e-05 3.5697299e-05 -330.40817 0 22414 -330.40817 -330.40817 -6.552996e-06 2.3063661e-05 1.8527755e-06 -4.4575425e-05 -330.40817 0 Loop time of 0.418193 on 1 procs for 607 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 = -330.408156778 -330.408169695 -330.408169695 Force two-norm initial, final = 0.0493054 6.22915e-08 Force max component initial, final = 0.038552 5.52052e-08 Final line search alpha, max atom move = 1 5.52052e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36419 | 0.36419 | 0.36419 | 0.0 | 87.09 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.47 Comm | 0.012726 | 0.012726 | 0.012726 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.03862 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 22414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22414 -330.40309 -330.40309 12.616564 -9.968535 17.850573 29.967655 -330.40309 0 22500 -330.4031 -330.4031 -0.18708052 -0.23013809 -0.13168103 -0.19942245 -330.4031 0 22600 -330.4031 -330.4031 -0.11217614 -0.090271272 -0.16802153 -0.078235628 -330.4031 0 22700 -330.4031 -330.4031 -0.0052706595 -0.0047404957 0.0014025898 -0.012474073 -330.4031 0 22800 -330.4031 -330.4031 -0.0085317958 -0.0085338724 -0.0088012342 -0.0082602808 -330.4031 0 22900 -330.4031 -330.4031 1.5752942e-05 1.3836555e-05 1.034496e-05 2.3077312e-05 -330.4031 0 22918 -330.4031 -330.4031 -2.9076784e-08 1.6729917e-06 8.7161373e-07 -2.6318358e-06 -330.4031 0 Loop time of 0.360346 on 1 procs for 504 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 = -330.403088777 -330.403100783 -330.403100783 Force two-norm initial, final = 0.0466713 5.75947e-09 Force max component initial, final = 0.0371147 3.25949e-09 Final line search alpha, max atom move = 1 3.25949e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31144 | 0.31144 | 0.31144 | 0.0 | 86.43 Neigh | 0.0029209 | 0.0029209 | 0.0029209 | 0.0 | 0.81 Comm | 0.010616 | 0.010616 | 0.010616 | 0.0 | 2.95 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.13 Other | | 0.03483 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 22918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22918 -330.39822 -330.39822 12.619423 -7.6736877 16.857988 28.673969 -330.39822 0 23000 -330.39823 -330.39823 0.010178705 -0.022388816 0.052422543 0.00050238724 -330.39823 0 23100 -330.39823 -330.39823 0.055587297 0.052818634 0.057465798 0.056477458 -330.39823 0 23200 -330.39823 -330.39823 0.028502115 0.030424917 0.025423762 0.029657667 -330.39823 0 23300 -330.39823 -330.39823 0.00066580892 -0.0023255 0.0028324607 0.0014904661 -330.39823 0 23400 -330.39823 -330.39823 3.7314109e-08 3.5128071e-06 -6.3006983e-06 2.8998335e-06 -330.39823 0 23500 -330.39823 -330.39823 3.0098131e-08 7.4220483e-09 5.1967118e-08 3.0905226e-08 -330.39823 0 23520 -330.39823 -330.39823 5.9688464e-08 7.2322975e-08 1.7476855e-08 8.9265562e-08 -330.39823 0 Loop time of 0.427684 on 1 procs for 602 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 = -330.398220805 -330.39823186 -330.39823186 Force two-norm initial, final = 0.0439953 1.44657e-10 Force max component initial, final = 0.0355129 1.10555e-10 Final line search alpha, max atom move = 1 1.10555e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37165 | 0.37165 | 0.37165 | 0.0 | 86.90 Neigh | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.68 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.90 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.15 Other | | 0.03999 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 23520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23520 -330.39357 -330.39357 12.541031 -5.4661094 15.837055 27.252148 -330.39357 0 23600 -330.39358 -330.39358 -0.11980187 -0.1343278 -0.18686252 -0.038215304 -330.39358 0 23700 -330.39358 -330.39358 -0.1994419 0.024540321 -0.075340246 -0.54752578 -330.39358 0 23800 -330.39358 -330.39358 -0.046563087 -0.045318245 -0.084279907 -0.010091108 -330.39358 0 23900 -330.39358 -330.39358 -3.6478699e-05 0.00048129148 -0.00096563719 0.00037490961 -330.39358 0 23975 -330.39358 -330.39358 4.4766069e-08 -1.9702479e-06 2.4655663e-06 -3.6102017e-07 -330.39358 0 Loop time of 0.360866 on 1 procs for 455 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.393567605 -330.393577679 -330.393577679 Force two-norm initial, final = 0.0413033 4.00469e-09 Force max component initial, final = 0.0337524 3.05368e-09 Final line search alpha, max atom move = 1 3.05368e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.311 | 0.311 | 0.311 | 0.0 | 86.18 Neigh | 0.0025809 | 0.0025809 | 0.0025809 | 0.0 | 0.72 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 3.03 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.14 Other | | 0.0358 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 23975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23975 -330.38914 -330.38914 12.364497 -3.3951598 14.786759 25.701891 -330.38914 0 24000 -330.38915 -330.38915 0.29790453 1.8929946 -0.039546557 -0.95973448 -330.38915 0 24100 -330.38915 -330.38915 -0.035306825 -0.096263538 0.10057093 -0.11022787 -330.38915 0 24200 -330.38915 -330.38915 -0.012104317 -0.014641641 -0.0086511868 -0.013020122 -330.38915 0 24300 -330.38915 -330.38915 -0.00023756774 -0.00052102386 0.00012161981 -0.00031329915 -330.38915 0 24400 -330.38915 -330.38915 -2.139318e-08 -2.3211228e-08 -3.5247163e-08 -5.7211506e-09 -330.38915 0 24417 -330.38915 -330.38915 4.9448235e-09 5.7077357e-09 -5.9765201e-10 9.7243869e-09 -330.38915 0 Loop time of 0.334574 on 1 procs for 442 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389143058 -330.389152132 -330.389152132 Force two-norm initial, final = 0.0386015 3.10384e-11 Force max component initial, final = 0.0318328 1.2044e-11 Final line search alpha, max atom move = 1 1.2044e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28976 | 0.28976 | 0.28976 | 0.0 | 86.61 Neigh | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.58 Comm | 0.0097082 | 0.0097082 | 0.0097082 | 0.0 | 2.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03266 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 24417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24417 -330.38496 -330.38496 12.072154 -1.5082135 13.704869 24.019807 -330.38496 0 24500 -330.38497 -330.38497 0.012390715 0.0066250834 0.10407403 -0.07352697 -330.38497 0 24600 -330.38497 -330.38497 -0.088953205 -0.069995624 -0.16750464 -0.029359349 -330.38497 0 24700 -330.38497 -330.38497 0.0052568425 -0.021563518 -0.0034177575 0.040751803 -330.38497 0 24800 -330.38497 -330.38497 -1.5061232e-05 -6.6633843e-05 -0.00054011523 0.00056156538 -330.38497 0 24900 -330.38497 -330.38497 -4.6839282e-07 -3.2035425e-06 -1.190298e-05 1.3701344e-05 -330.38497 0 25000 -330.38497 -330.38497 -1.9296481e-07 -1.5284355e-07 -1.7322803e-07 -2.5282286e-07 -330.38497 0 25056 -330.38497 -330.38497 -2.6147399e-08 1.3080763e-07 -1.2743997e-07 -8.1809853e-08 -330.38497 0 Loop time of 0.469384 on 1 procs for 639 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 = -330.384960057 -330.384968122 -330.384968122 Force two-norm initial, final = 0.0358811 2.48984e-10 Force max component initial, final = 0.0297498 1.62015e-10 Final line search alpha, max atom move = 1 1.62015e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40725 | 0.40725 | 0.40725 | 0.0 | 86.76 Neigh | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.75 Comm | 0.013711 | 0.013711 | 0.013711 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04419 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 25056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25056 -330.38103 -330.38103 11.648795 0.15112642 12.590081 22.205177 -330.38103 0 25100 -330.38104 -330.38104 -0.17200677 0.44121174 1.1463764 -2.1036085 -330.38104 0 25200 -330.38104 -330.38104 0.00065552411 -0.0079253286 -0.002845697 0.012737598 -330.38104 0 25271 -330.38104 -330.38104 0.0078292703 0.0054352682 0.010085505 0.0079670375 -330.38104 0 Loop time of 0.158894 on 1 procs for 215 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 = -330.381030398 -330.381037452 -330.381037452 Force two-norm initial, final = 0.0331256 1.73438e-05 Force max component initial, final = 0.0275026 1.24917e-05 Final line search alpha, max atom move = 1 1.24917e-05 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13779 | 0.13779 | 0.13779 | 0.0 | 86.72 Neigh | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.96 Comm | 0.0045342 | 0.0045342 | 0.0045342 | 0.0 | 2.85 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.14 Other | | 0.01479 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 25271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25271 -330.37736 -330.37736 11.08916 1.5486629 11.451754 20.267062 -330.37736 0 25300 -330.37737 -330.37737 -0.47564869 -1.3043142 -0.40091905 0.27828719 -330.37737 0 25400 -330.37737 -330.37737 0.0098894524 0.037422944 -0.098454234 0.090699648 -330.37737 0 25500 -330.37737 -330.37737 -0.00028962518 9.2241408e-05 -0.00042837291 -0.00053274404 -330.37737 0 25512 -330.37737 -330.37737 -0.00087210896 -0.0033740658 5.5957889e-06 0.00075214308 -330.37737 0 Loop time of 0.172363 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 = -330.377364684 -330.377370739 -330.377370739 Force two-norm initial, final = 0.0303253 4.30412e-06 Force max component initial, final = 0.0251024 4.17911e-06 Final line search alpha, max atom move = 1 4.17911e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14718 | 0.14718 | 0.14718 | 0.0 | 85.39 Neigh | 0.0040879 | 0.0040879 | 0.0040879 | 0.0 | 2.37 Comm | 0.0050688 | 0.0050688 | 0.0050688 | 0.0 | 2.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.03 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.13 Other | | 0.01576 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25512 -330.37397 -330.37397 10.357643 2.633355 10.25812 18.181454 -330.37397 0 25600 -330.37398 -330.37398 -0.071839535 -0.13644262 0.021078204 -0.10015419 -330.37398 0 25700 -330.37398 -330.37398 -0.23556371 -0.33647848 -0.13467961 -0.23553304 -330.37398 0 25800 -330.37398 -330.37398 -0.033441216 -0.027084137 -0.05287345 -0.02036606 -330.37398 0 25900 -330.37398 -330.37398 -0.00010878194 -0.0010688223 -0.0026379379 0.0033804143 -330.37398 0 26000 -330.37398 -330.37398 8.0688354e-07 0.0020251972 -0.0018490498 -0.00017372681 -330.37398 0 26100 -330.37398 -330.37398 1.0075802e-06 1.0966487e-06 1.0216132e-06 9.0447881e-07 -330.37398 0 26200 -330.37398 -330.37398 1.6512709e-08 3.0851124e-08 -9.1866525e-09 2.7873657e-08 -330.37398 0 26237 -330.37398 -330.37398 3.7473924e-09 -7.8174148e-09 2.64988e-09 1.6409712e-08 -330.37398 0 Loop time of 0.53502 on 1 procs for 725 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 = -330.373972266 -330.373977351 -330.373977351 Force two-norm initial, final = 0.0274031 2.42215e-11 Force max component initial, final = 0.0225195 2.0325e-11 Final line search alpha, max atom move = 1 2.0325e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46395 | 0.46395 | 0.46395 | 0.0 | 86.72 Neigh | 0.0039558 | 0.0039558 | 0.0039558 | 0.0 | 0.74 Comm | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.13 Other | | 0.05076 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 10 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 : 26237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26237 -330.37086 -330.37086 9.4750875 3.4102303 9.0399864 15.975046 -330.37086 0 26300 -330.37087 -330.37087 -0.27773227 -0.895244 0.26843096 -0.20638377 -330.37087 0 26400 -330.37087 -330.37087 -0.00050170396 0.010820201 0.0068221891 -0.019147501 -330.37087 0 26500 -330.37087 -330.37087 -0.00023052803 -0.00023883426 -0.00015842895 -0.00029432088 -330.37087 0 26600 -330.37087 -330.37087 -1.6895585e-05 -2.1778324e-05 -3.2568689e-05 3.6602591e-06 -330.37087 0 26700 -330.37087 -330.37087 2.2098957e-11 -1.6042773e-09 -4.2029922e-09 5.8735664e-09 -330.37087 0 26770 -330.37087 -330.37087 1.4144504e-09 2.6531059e-09 -8.4378829e-10 2.4340337e-09 -330.37087 0 Loop time of 0.419909 on 1 procs for 533 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 = -330.370861232 -330.370865386 -330.370865386 Force two-norm initial, final = 0.024372 6.04768e-12 Force max component initial, final = 0.0197868 3.28618e-12 Final line search alpha, max atom move = 1 3.28618e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36281 | 0.36281 | 0.36281 | 0.0 | 86.40 Neigh | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.81 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.13 Other | | 0.04032 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 8 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 : 26770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26770 -330.36804 -330.36804 8.4297633 3.8532343 7.7880886 13.647967 -330.36804 0 26800 -330.36804 -330.36804 0.0048320127 0.054415416 0.071713297 -0.11163267 -330.36804 0 26900 -330.36804 -330.36804 -0.048870721 -0.04291141 -0.052260154 -0.0514406 -330.36804 0 27000 -330.36804 -330.36804 -3.7612259e-05 1.6369213e-05 1.7141978e-05 -0.00014634797 -330.36804 0 27033 -330.36804 -330.36804 0.0005040707 0.00025944742 0.00057602873 0.00067673594 -330.36804 0 Loop time of 0.211757 on 1 procs for 263 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 = -330.368038412 -330.368041696 -330.368041696 Force two-norm initial, final = 0.0211912 1.14901e-06 Force max component initial, final = 0.0169046 8.3822e-07 Final line search alpha, max atom move = 1 8.3822e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18114 | 0.18114 | 0.18114 | 0.0 | 85.54 Neigh | 0.0036199 | 0.0036199 | 0.0036199 | 0.0 | 1.71 Comm | 0.0061302 | 0.0061302 | 0.0061302 | 0.0 | 2.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.12 Other | | 0.02056 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 10 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 : 27033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27033 -330.36551 -330.36551 7.2261638 3.9682924 6.5038621 11.206337 -330.36551 0 27100 -330.36551 -330.36551 -0.0087065057 0.023188212 -0.08963449 0.04032676 -330.36551 0 27200 -330.36551 -330.36551 -0.00061171389 0.00012542329 -0.0003246207 -0.0016359443 -330.36551 0 27300 -330.36551 -330.36551 -0.0005028557 -0.00047017506 -0.00026113958 -0.00077725245 -330.36551 0 27400 -330.36551 -330.36551 3.7050148e-05 2.8149131e-05 4.9565773e-05 3.3435539e-05 -330.36551 0 27500 -330.36551 -330.36551 -4.3856397e-08 3.9198156e-08 -1.2470781e-07 -4.6059539e-08 -330.36551 0 27553 -330.36551 -330.36551 -3.4043221e-09 -4.7645533e-09 -1.7455819e-09 -3.702831e-09 -330.36551 0 Loop time of 0.390989 on 1 procs for 520 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 = -330.365509449 -330.36551194 -330.36551194 Force two-norm initial, final = 0.0178415 9.61526e-12 Force max component initial, final = 0.0138805 5.90154e-12 Final line search alpha, max atom move = 1 5.90154e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34022 | 0.34022 | 0.34022 | 0.0 | 87.02 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.41 Comm | 0.01129 | 0.01129 | 0.01129 | 0.0 | 2.89 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03732 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 27553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27553 -330.36328 -330.36328 5.8733249 3.769362 5.1890608 8.661552 -330.36328 0 27600 -330.36328 -330.36328 0.034011483 -0.0019158214 0.079446235 0.024504035 -330.36328 0 27634 -330.36328 -330.36328 0.0086524392 0.045180236 -0.011230076 -0.0079928425 -330.36328 0 Loop time of 0.055162 on 1 procs for 81 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363278884 -330.363280673 -330.363280673 Force two-norm initial, final = 0.0143218 8.10614e-05 Force max component initial, final = 0.0107285 5.59621e-05 Final line search alpha, max atom move = 1 5.59621e-05 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04736 | 0.04736 | 0.04736 | 0.0 | 85.86 Neigh | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 2.37 Comm | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 2.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.03 Modify | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.13 Other | | 0.004818 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 27634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27634 -330.36135 -330.36135 4.3946734 3.3290309 3.836616 6.0183734 -330.36135 0 27700 -330.36135 -330.36135 0.15583314 -0.29169595 0.54108142 0.21811394 -330.36135 0 27800 -330.36135 -330.36135 0.076003918 0.22684412 0.016208767 -0.015041133 -330.36135 0 27900 -330.36135 -330.36135 0.0020843671 0.00097490296 0.0062645586 -0.00098636023 -330.36135 0 28000 -330.36135 -330.36135 6.033073e-05 6.4149837e-05 5.6058605e-05 6.0783747e-05 -330.36135 0 28001 -330.36135 -330.36135 -2.1373756e-05 -1.8468722e-05 -2.4677197e-05 -2.0975349e-05 -330.36135 0 Loop time of 0.256769 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361350275 -330.361351492 -330.361351492 Force two-norm initial, final = 0.0106633 8.96557e-08 Force max component initial, final = 0.00745463 3.05665e-08 Final line search alpha, max atom move = 1 3.05665e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22425 | 0.22425 | 0.22425 | 0.0 | 87.34 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.24 Comm | 0.0074053 | 0.0074053 | 0.0074053 | 0.0 | 2.88 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.13 Other | | 0.02406 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 28001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28001 -330.35973 -330.35973 2.7826585 2.5487705 2.483787 3.3154179 -330.35973 0 28100 -330.35973 -330.35973 0.063522202 0.10014495 0.0048118923 0.085609767 -330.35973 0 28200 -330.35973 -330.35973 0.0025508123 0.0025808237 0.0025072762 0.0025643369 -330.35973 0 28300 -330.35973 -330.35973 0.00024325217 3.7651284e-06 0.00043137392 0.00029461745 -330.35973 0 28400 -330.35973 -330.35973 -5.853301e-07 -5.2369419e-05 5.0654258e-05 -4.0829865e-08 -330.35973 0 28440 -330.35973 -330.35973 -3.0136807e-07 -2.7298367e-07 -3.1571819e-07 -3.1540235e-07 -330.35973 0 Loop time of 0.315825 on 1 procs for 439 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 = -330.359726347 -330.359727111 -330.359727111 Force two-norm initial, final = 0.00694815 6.49219e-10 Force max component initial, final = 0.00410665 3.91066e-10 Final line search alpha, max atom move = 1 3.91066e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27611 | 0.27611 | 0.27611 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090294 | 0.0090294 | 0.0090294 | 0.0 | 2.86 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.14 Other | | 0.03019 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28440 -330.35841 -330.35841 1.0862662 1.6110788 1.1019656 0.54575421 -330.35841 0 28500 -330.35841 -330.35841 -0.1270035 -0.1900583 -0.4137592 0.22280699 -330.35841 0 28600 -330.35841 -330.35841 -0.0067338207 0.0081429664 -0.011996606 -0.016347822 -330.35841 0 28700 -330.35841 -330.35841 -0.00041073154 -0.00043322871 -0.00052613624 -0.00027282968 -330.35841 0 28758 -330.35841 -330.35841 -0.00023631719 -0.00076794623 -0.00024051563 0.0002995103 -330.35841 0 Loop time of 0.233871 on 1 procs for 318 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 = -330.358409082 -330.358409544 -330.358409544 Force two-norm initial, final = 0.00366855 1.0686e-06 Force max component initial, final = 0.00199557 9.51219e-07 Final line search alpha, max atom move = 1 9.51219e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20452 | 0.20452 | 0.20452 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066595 | 0.0066595 | 0.0066595 | 0.0 | 2.85 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.14 Other | | 0.02231 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28758 -330.3574 -330.3574 -0.68314477 0.51993628 -0.29467088 -2.2746997 -330.3574 0 28800 -330.3574 -330.3574 -0.0064939987 -0.15370587 0.026866968 0.10735691 -330.3574 0 28900 -330.3574 -330.3574 0.082499297 0.031574176 0.16996088 0.045962833 -330.3574 0 29000 -330.3574 -330.3574 -0.026033379 0.0093605359 -0.036172805 -0.051287868 -330.3574 0 29100 -330.3574 -330.3574 -0.0053148863 -0.006634511 -0.0050783454 -0.0042318026 -330.3574 0 29200 -330.3574 -330.3574 7.4536018e-06 3.9266472e-06 7.2318486e-07 1.7710973e-05 -330.3574 0 29258 -330.3574 -330.3574 1.069706e-07 1.8202772e-07 2.2915435e-07 -9.0270269e-08 -330.3574 0 Loop time of 0.37052 on 1 procs for 500 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 = -330.357399894 -330.357400211 -330.357400211 Force two-norm initial, final = 0.00357537 3.98461e-10 Force max component initial, final = 0.00281757 2.83843e-10 Final line search alpha, max atom move = 1 2.83843e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32299 | 0.32299 | 0.32299 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010626 | 0.010626 | 0.010626 | 0.0 | 2.87 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.13 Other | | 0.03632 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29258 -330.3567 -330.3567 -2.4964329 -0.66307465 -1.6989948 -5.1272294 -330.3567 0 29300 -330.3567 -330.3567 -0.636316 -0.3091936 -0.98921981 -0.6105346 -330.3567 0 29400 -330.3567 -330.3567 0.01759912 0.003085034 0.0019424607 0.047769864 -330.3567 0 29500 -330.3567 -330.3567 0.00033626566 0.0053930896 -0.0030080089 -0.0013762837 -330.3567 0 29600 -330.3567 -330.3567 0.007248365 0.008919604 0.0020103885 0.010815102 -330.3567 0 29691 -330.3567 -330.3567 5.1161446e-08 8.3276421e-06 -5.0634305e-06 -3.1107272e-06 -330.3567 0 Loop time of 0.307498 on 1 procs for 433 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 = -330.35669971 -330.356700051 -330.356700051 Force two-norm initial, final = 0.00699588 2.83614e-08 Force max component initial, final = 0.00635087 1.0315e-08 Final line search alpha, max atom move = 1 1.0315e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2696 | 0.2696 | 0.2696 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087423 | 0.0087423 | 0.0087423 | 0.0 | 2.84 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.14 Other | | 0.02867 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29691 -330.35631 -330.35631 -4.3272552 -1.878397 -3.1073429 -7.9960257 -330.35631 0 29700 -330.35631 -330.35631 -0.1191445 -0.35180613 -0.26662781 0.26100045 -330.35631 0 29800 -330.35631 -330.35631 -0.17630644 -0.3591427 -0.10249768 -0.067278936 -330.35631 0 29900 -330.35631 -330.35631 -0.07892459 -0.060638811 -0.064868953 -0.11126601 -330.35631 0 30000 -330.35631 -330.35631 -0.040710917 -0.14230129 -0.020333052 0.040501588 -330.35631 0 30100 -330.35631 -330.35631 4.776316e-05 -0.0002924196 -0.0017117391 0.0021474482 -330.35631 0 30200 -330.35631 -330.35631 0.00011486072 0.00012557548 0.00016821374 5.079294e-05 -330.35631 0 30300 -330.35631 -330.35631 -1.1744894e-08 1.4910507e-07 -2.1235904e-07 2.8019283e-08 -330.35631 0 30369 -330.35631 -330.35631 -2.4502172e-08 -1.67734e-08 -3.1006938e-08 -2.5726177e-08 -330.35631 0 Loop time of 0.526394 on 1 procs for 678 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 = -330.356309045 -330.35630958 -330.35630958 Force two-norm initial, final = 0.0110976 5.43303e-11 Force max component initial, final = 0.0099043 3.84066e-11 Final line search alpha, max atom move = 1 3.84066e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4564 | 0.4564 | 0.4564 | 0.0 | 86.70 Neigh | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.36 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 2.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Other | | 0.05213 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 30369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30369 -330.35623 -330.35623 -6.1457494 -3.0620348 -4.5134905 -10.861723 -330.35623 0 30400 -330.35623 -330.35623 0.22755497 0.23802095 0.23536105 0.20928291 -330.35623 0 30500 -330.35623 -330.35623 0.0010099229 0.015117055 0.0095501408 -0.021637427 -330.35623 0 30600 -330.35623 -330.35623 0.00020629163 -6.5603816e-05 0.000576068 0.00010841071 -330.35623 0 30700 -330.35623 -330.35623 2.721743e-08 -6.603426e-08 6.5358098e-08 8.2328453e-08 -330.35623 0 30800 -330.35623 -330.35623 -3.7520251e-08 -4.025803e-08 -2.6239777e-08 -4.6062947e-08 -330.35623 0 Loop time of 0.309551 on 1 procs for 431 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 = -330.356228011 -330.356228911 -330.356228911 Force two-norm initial, final = 0.0153273 1.03993e-10 Force max component initial, final = 0.0134538 5.70558e-11 Final line search alpha, max atom move = 1 5.70558e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26993 | 0.26993 | 0.26993 | 0.0 | 87.20 Neigh | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.42 Comm | 0.0090427 | 0.0090427 | 0.0090427 | 0.0 | 2.92 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.13 Other | | 0.02882 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 30800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30800 -330.35646 -330.35646 -7.9231758 -4.1512841 -5.9119985 -13.706245 -330.35646 0 30900 -330.35646 -330.35646 -0.45683465 -0.17026556 -0.85129577 -0.34894263 -330.35646 0 31000 -330.35646 -330.35646 0.075471623 0.037393183 -0.093061904 0.28208359 -330.35646 0 31100 -330.35646 -330.35646 -0.058703758 -0.1124006 0.023067933 -0.086778606 -330.35646 0 31200 -330.35646 -330.35646 -4.4325157e-05 -3.1689189e-05 -0.00013955765 3.827137e-05 -330.35646 0 31259 -330.35646 -330.35646 -8.0489857e-05 -0.00015383354 -0.0001254282 3.7792167e-05 -330.35646 0 Loop time of 0.321008 on 1 procs for 459 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 = -330.356456297 -330.356457728 -330.356457728 Force two-norm initial, final = 0.0195468 2.64531e-07 Force max component initial, final = 0.0169771 1.90543e-07 Final line search alpha, max atom move = 1 1.90543e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27979 | 0.27979 | 0.27979 | 0.0 | 87.16 Neigh | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.40 Comm | 0.0095444 | 0.0095444 | 0.0095444 | 0.0 | 2.97 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.12 Other | | 0.02993 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 31259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31259 -330.35699 -330.35699 -9.6337038 -5.0883272 -7.298474 -16.51431 -330.35699 0 31300 -330.357 -330.357 -0.5442232 -0.53118277 -1.0669998 -0.034487081 -330.357 0 31400 -330.357 -330.357 -0.16115267 0.11719094 -0.59308677 -0.0075621908 -330.357 0 31500 -330.357 -330.357 -0.05756376 -0.014435816 -0.25252283 0.094267371 -330.357 0 31600 -330.357 -330.357 -0.042922665 -0.064476646 -0.11441358 0.050122233 -330.357 0 31700 -330.357 -330.357 1.2607078e-06 -5.1162908e-06 1.0604176e-06 7.8379966e-06 -330.357 0 31725 -330.357 -330.357 -2.230356e-05 -1.9810469e-05 -2.2232694e-05 -2.4867518e-05 -330.357 0 Loop time of 0.345267 on 1 procs for 466 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356993104 -330.356995221 -330.356995221 Force two-norm initial, final = 0.023688 5.60942e-08 Force max component initial, final = 0.0204551 3.08017e-08 Final line search alpha, max atom move = 1 3.08017e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30037 | 0.30037 | 0.30037 | 0.0 | 87.00 Neigh | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.47 Comm | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 2.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.0329 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 31725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31725 -330.35784 -330.35784 -11.251823 -5.8198382 -8.6669724 -19.268659 -330.35784 0 31800 -330.35784 -330.35784 -0.03575877 -0.17578074 0.040838262 0.027666166 -330.35784 0 31900 -330.35784 -330.35784 -0.036499721 0.032902616 0.16482619 -0.30722797 -330.35784 0 32000 -330.35784 -330.35784 0.15216296 0.11968764 0.1371289 0.19967235 -330.35784 0 32100 -330.35784 -330.35784 0.028257423 -0.013947323 -0.023264222 0.12198381 -330.35784 0 32189 -330.35784 -330.35784 -0.0019413098 -0.0017176697 -0.001686338 -0.0024199216 -330.35784 0 Loop time of 0.374272 on 1 procs for 464 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 = -330.357837041 -330.357839989 -330.357839989 Force two-norm initial, final = 0.0277013 4.97095e-06 Force max component initial, final = 0.0238665 2.99736e-06 Final line search alpha, max atom move = 1 2.99736e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3244 | 0.3244 | 0.3244 | 0.0 | 86.68 Neigh | 0.0021801 | 0.0021801 | 0.0021801 | 0.0 | 0.58 Comm | 0.011022 | 0.011022 | 0.011022 | 0.0 | 2.94 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.13 Other | | 0.03611 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 32189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32189 -330.35899 -330.35899 -12.764081 -6.3065011 -10.017213 -21.968528 -330.35899 0 32200 -330.35899 -330.35899 -5.1014579 -7.4488517 -0.78809315 -7.067429 -330.35899 0 32300 -330.35899 -330.35899 0.24100039 0.47321865 0.3813023 -0.13151977 -330.35899 0 32400 -330.35899 -330.35899 0.23260911 0.78532569 0.041848449 -0.12934681 -330.35899 0 32500 -330.35899 -330.35899 0.086474123 0.16204044 -0.06234909 0.15973101 -330.35899 0 32600 -330.35899 -330.35899 0.0038134444 0.0010373596 0.04011754 -0.029714567 -330.35899 0 32673 -330.35899 -330.35899 -0.0014529797 -0.001211037 -0.0011331431 -0.0020147589 -330.35899 0 Loop time of 0.363202 on 1 procs for 484 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358986029 -330.358989935 -330.358989935 Force two-norm initial, final = 0.0315726 4.26149e-06 Force max component initial, final = 0.0272103 2.49549e-06 Final line search alpha, max atom move = 1 2.49549e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31427 | 0.31427 | 0.31427 | 0.0 | 86.53 Neigh | 0.0034833 | 0.0034833 | 0.0034833 | 0.0 | 0.96 Comm | 0.010534 | 0.010534 | 0.010534 | 0.0 | 2.90 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.14 Other | | 0.03433 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 32673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32673 -330.36044 -330.36044 -14.147983 -6.5089726 -11.340495 -24.594482 -330.36044 0 32700 -330.36044 -330.36044 0.43417262 -0.64343953 2.0827068 -0.13674942 -330.36044 0 32800 -330.36044 -330.36044 0.053858847 0.27321427 -0.29824668 0.18660894 -330.36044 0 32900 -330.36044 -330.36044 0.053671323 -0.14199303 0.24426225 0.058744743 -330.36044 0 33000 -330.36044 -330.36044 0.0085926497 0.0021941116 -0.040769575 0.064353413 -330.36044 0 33022 -330.36044 -330.36044 0.0041154612 0.001722255 0.0016515502 0.0089725784 -330.36044 0 Loop time of 0.250741 on 1 procs for 349 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 = -330.360437171 -330.360442151 -330.360442151 Force two-norm initial, final = 0.0352713 1.43539e-05 Force max component initial, final = 0.0304625 1.11133e-05 Final line search alpha, max atom move = 1 1.11133e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21595 | 0.21595 | 0.21595 | 0.0 | 86.12 Neigh | 0.0038874 | 0.0038874 | 0.0038874 | 0.0 | 1.55 Comm | 0.0073926 | 0.0073926 | 0.0073926 | 0.0 | 2.95 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.13 Other | | 0.02312 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 33022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33022 -330.36219 -330.36219 -15.390418 -6.4027955 -12.635497 -27.13296 -330.36219 0 33100 -330.36219 -330.36219 0.56169745 -0.25819021 1.7055934 0.23768919 -330.36219 0 33200 -330.36219 -330.36219 0.089191441 0.0058367064 -0.14190091 0.40363853 -330.36219 0 33300 -330.36219 -330.36219 0.2508703 0.41548786 0.2316625 0.10546053 -330.36219 0 33400 -330.36219 -330.36219 -0.01253679 -0.012100967 -0.012364909 -0.013144493 -330.36219 0 33500 -330.36219 -330.36219 1.9306796e-05 2.2172177e-05 1.5179173e-05 2.0569037e-05 -330.36219 0 33600 -330.36219 -330.36219 -3.7816128e-07 -5.1151722e-07 -1.429196e-07 -4.8004703e-07 -330.36219 0 33700 -330.36219 -330.36219 -1.0629627e-08 -1.2010191e-08 -1.0381703e-08 -9.4969889e-09 -330.36219 0 33703 -330.36219 -330.36219 -1.1301404e-09 2.4088078e-09 1.5232017e-09 -7.3224307e-09 -330.36219 0 Loop time of 0.532166 on 1 procs for 681 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 = -330.36218665 -330.362192799 -330.362192799 Force two-norm initial, final = 0.0387885 1.06674e-11 Force max component initial, final = 0.0336061 9.06936e-12 Final line search alpha, max atom move = 1 9.06936e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46114 | 0.46114 | 0.46114 | 0.0 | 86.65 Neigh | 0.0032508 | 0.0032508 | 0.0032508 | 0.0 | 0.61 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 2.89 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.13 Other | | 0.05156 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 33703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33703 -330.36423 -330.36423 -16.497346 -5.9822009 -13.905653 -29.604184 -330.36423 0 33800 -330.36424 -330.36424 -0.39161919 -0.26219972 0.27920495 -1.1918628 -330.36424 0 33900 -330.36424 -330.36424 -0.16124544 -0.16738706 0.06367496 -0.38002421 -330.36424 0 34000 -330.36424 -330.36424 0.0070300367 0.14510942 0.020374081 -0.14439339 -330.36424 0 34100 -330.36424 -330.36424 0.027762794 -0.03465918 0.078866999 0.039080562 -330.36424 0 34200 -330.36424 -330.36424 7.506433e-05 -0.00074323945 0.00056493395 0.00040349849 -330.36424 0 34300 -330.36424 -330.36424 2.7175034e-06 -5.1155938e-06 4.63124e-06 8.6368639e-06 -330.36424 0 34400 -330.36424 -330.36424 2.1841493e-06 2.075653e-06 2.4712766e-06 2.0055183e-06 -330.36424 0 34494 -330.36424 -330.36424 5.0620372e-08 3.6799964e-09 8.1283294e-08 6.6897825e-08 -330.36424 0 Loop time of 0.582342 on 1 procs for 791 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 = -330.364229603 -330.364237002 -330.364237002 Force two-norm initial, final = 0.042164 1.3344e-10 Force max component initial, final = 0.0366664 1.00672e-10 Final line search alpha, max atom move = 1 1.00672e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50602 | 0.50602 | 0.50602 | 0.0 | 86.89 Neigh | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 0.60 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.13 Other | | 0.05503 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 11 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 : 34494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34494 -330.36656 -330.36656 -17.454856 -5.2413854 -15.145312 -31.977872 -330.36656 0 34500 -330.36657 -330.36657 -17.804127 -19.543011 -11.464042 -22.405329 -330.36657 0 34600 -330.36657 -330.36657 -0.39133752 0.16859535 0.14409575 -1.4867037 -330.36657 0 34700 -330.36657 -330.36657 -0.039992781 -0.04438366 -0.45242612 0.37683143 -330.36657 0 34800 -330.36657 -330.36657 -0.17813862 -0.24824584 -0.10287946 -0.18329056 -330.36657 0 34900 -330.36657 -330.36657 0.001059556 0.0018766326 0.00066061247 0.0006414229 -330.36657 0 35000 -330.36657 -330.36657 -5.3324626e-07 5.39576e-06 -1.9227213e-05 1.2231714e-05 -330.36657 0 35100 -330.36657 -330.36657 -6.6648483e-07 -9.0900109e-07 -1.5306902e-07 -9.3738437e-07 -330.36657 0 35135 -330.36657 -330.36657 1.6019915e-09 -2.2136858e-09 -1.2253755e-08 1.9273415e-08 -330.36657 0 Loop time of 0.483556 on 1 procs for 641 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 = -330.366560055 -330.366568765 -330.366568765 Force two-norm initial, final = 0.0453839 8.93163e-11 Force max component initial, final = 0.0396057 2.53481e-11 Final line search alpha, max atom move = 1 2.53481e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41861 | 0.41861 | 0.41861 | 0.0 | 86.57 Neigh | 0.0041864 | 0.0041864 | 0.0041864 | 0.0 | 0.87 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 2.89 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.13 Other | | 0.04598 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 10 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 : 35135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35135 -330.36917 -330.36917 -18.268702 -4.1941117 -16.354685 -34.25731 -330.36917 0 35200 -330.36918 -330.36918 0.22404527 0.9883672 0.081764684 -0.39799607 -330.36918 0 35300 -330.36918 -330.36918 -0.11808433 0.088493377 0.067026845 -0.50977321 -330.36918 0 35400 -330.36918 -330.36918 0.012201688 0.033795641 -0.074662055 0.077471478 -330.36918 0 35500 -330.36918 -330.36918 -0.0074553847 -0.0055887927 -0.0049320989 -0.011845262 -330.36918 0 35600 -330.36918 -330.36918 -2.6452824e-06 7.003241e-05 -8.8594666e-05 1.0626408e-05 -330.36918 0 35666 -330.36918 -330.36918 -1.3845544e-09 2.5297138e-08 6.2919179e-08 -9.2369981e-08 -330.36918 0 Loop time of 0.38956 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 = -330.36917087 -330.36918094 -330.36918094 Force two-norm initial, final = 0.0484794 1.46804e-10 Force max component initial, final = 0.0424281 1.14402e-10 Final line search alpha, max atom move = 1 1.14402e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 86.43 Neigh | 0.0035167 | 0.0035167 | 0.0035167 | 0.0 | 0.90 Comm | 0.01131 | 0.01131 | 0.01131 | 0.0 | 2.90 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03743 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 35666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35666 -330.37205 -330.37205 -18.948892 -2.8642016 -17.535832 -36.446643 -330.37205 0 35700 -330.37206 -330.37206 0.50947619 1.544805 -1.0786435 1.0622671 -330.37206 0 35800 -330.37207 -330.37207 0.082965509 0.17184942 0.13079473 -0.053747623 -330.37207 0 35900 -330.37207 -330.37207 -0.22905015 -0.25111363 -0.26973655 -0.16630028 -330.37207 0 36000 -330.37207 -330.37207 -0.024172455 -0.066253921 -0.086418449 0.080155005 -330.37207 0 36100 -330.37207 -330.37207 0.021436176 0.025483583 0.02430795 0.014516996 -330.37207 0 36200 -330.37207 -330.37207 0.00097715415 0.00083153602 0.00055226386 0.0015476626 -330.37207 0 36300 -330.37207 -330.37207 7.2573765e-06 6.4385899e-06 6.45741e-06 8.8761296e-06 -330.37207 0 36400 -330.37207 -330.37207 -1.075258e-07 -5.5924135e-07 2.0373214e-07 3.2931812e-08 -330.37207 0 36500 -330.37207 -330.37207 5.9035829e-09 2.4767108e-08 -1.5196205e-10 -6.9043969e-09 -330.37207 0 36534 -330.37207 -330.37207 1.3056417e-08 1.999555e-08 -3.7362298e-09 2.290993e-08 -330.37207 0 Loop time of 0.643063 on 1 procs for 868 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 = -330.37205375 -330.372065218 -330.372065218 Force two-norm initial, final = 0.0514846 3.80641e-11 Force max component initial, final = 0.0451388 2.83738e-11 Final line search alpha, max atom move = 1 2.83738e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5585 | 0.5585 | 0.5585 | 0.0 | 86.85 Neigh | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.45 Comm | 0.018411 | 0.018411 | 0.018411 | 0.0 | 2.86 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.14 Other | | 0.06223 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 36534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36534 -330.3752 -330.3752 -19.5057 -1.2847216 -18.688857 -38.54352 -330.3752 0 36600 -330.37521 -330.37521 0.037058669 0.21333883 -0.088060747 -0.014102078 -330.37521 0 36700 -330.37521 -330.37521 -0.055097812 -0.065176896 0.0076678412 -0.10778438 -330.37521 0 36800 -330.37521 -330.37521 -0.003069565 -0.0024483675 -0.019676701 0.012916373 -330.37521 0 36858 -330.37521 -330.37521 -0.0017652833 0.0015387852 0.0040871981 -0.010921833 -330.37521 0 Loop time of 0.231328 on 1 procs for 324 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 = -330.375199281 -330.375212173 -330.375212173 Force two-norm initial, final = 0.0544239 1.47471e-05 Force max component initial, final = 0.0477349 1.35264e-05 Final line search alpha, max atom move = 1 1.35264e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20143 | 0.20143 | 0.20143 | 0.0 | 87.08 Neigh | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.64 Comm | 0.0066366 | 0.0066366 | 0.0066366 | 0.0 | 2.87 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.13 Other | | 0.02144 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 36858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36858 -330.3786 -330.3786 -19.957568 0.50568447 -19.812792 -40.565595 -330.3786 0 36900 -330.37861 -330.37861 -1.5159831 2.7115445 -8.7301806 1.4706869 -330.37861 0 37000 -330.37861 -330.37861 -0.20089806 0.1793539 -0.21085063 -0.57119745 -330.37861 0 37100 -330.37861 -330.37861 -0.65207423 -0.63266843 -0.6445081 -0.67904618 -330.37861 0 37200 -330.37861 -330.37861 -0.11562457 -0.24057903 -0.14535803 0.039063341 -330.37861 0 37300 -330.37861 -330.37861 -0.0002654606 -0.0002391618 0.001361707 -0.001918927 -330.37861 0 37400 -330.37861 -330.37861 0.00072176174 0.00097232828 0.00055306984 0.0006398871 -330.37861 0 37431 -330.37861 -330.37861 -1.2823442e-05 -0.00028309635 7.3643371e-05 0.00017098265 -330.37861 0 Loop time of 0.441524 on 1 procs for 573 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 = -330.378596995 -330.378611336 -330.378611336 Force two-norm initial, final = 0.0573376 4.21534e-07 Force max component initial, final = 0.0502382 3.5059e-07 Final line search alpha, max atom move = 1 3.5059e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3836 | 0.3836 | 0.3836 | 0.0 | 86.88 Neigh | 0.002322 | 0.002322 | 0.002322 | 0.0 | 0.53 Comm | 0.012713 | 0.012713 | 0.012713 | 0.0 | 2.88 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.13 Other | | 0.0422 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 37431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37431 -330.38224 -330.38224 -20.314929 2.4571779 -20.920912 -42.481051 -330.38224 0 37500 -330.38225 -330.38225 -0.7529812 0.8606372 -1.4951385 -1.6244423 -330.38225 0 37600 -330.38225 -330.38225 -0.94300762 -1.6670351 -1.3552608 0.19327305 -330.38225 0 37700 -330.38225 -330.38225 -0.40410753 -0.54375922 0.1221791 -0.79074246 -330.38225 0 37800 -330.38225 -330.38225 -0.0079005766 -0.0082964048 -0.0032692017 -0.012136123 -330.38225 0 37900 -330.38225 -330.38225 7.0207312e-05 6.5349768e-05 -0.00040491052 0.00055018268 -330.38225 0 38000 -330.38225 -330.38225 1.0620075e-05 4.2289775e-05 -6.3591393e-05 5.3161842e-05 -330.38225 0 38100 -330.38225 -330.38225 4.8513316e-06 6.1373239e-05 1.9437719e-05 -6.6256962e-05 -330.38225 0 38200 -330.38225 -330.38225 1.4775828e-08 -2.3000936e-07 2.9691931e-07 -2.2582467e-08 -330.38225 0 38219 -330.38225 -330.38225 -9.9888833e-10 -2.5553276e-09 -1.8281718e-09 1.3868345e-09 -330.38225 0 Loop time of 0.571595 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 = -330.382235509 -330.382251301 -330.382251301 Force two-norm initial, final = 0.0602127 5.51213e-12 Force max component initial, final = 0.0526094 3.16447e-12 Final line search alpha, max atom move = 1 3.16447e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 87.11 Neigh | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.23 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.90 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.14 Other | | 0.05485 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 38219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38219 -330.3861 -330.3861 -20.601528 4.5285082 -22.004376 -44.328715 -330.3861 0 38300 -330.38612 -330.38612 0.23072252 0.11517006 0.151657 0.42534049 -330.38612 0 38400 -330.38612 -330.38612 0.017113044 -0.18209708 -0.15237083 0.38580704 -330.38612 0 38500 -330.38612 -330.38612 1.8027116e-05 0.00044325589 -0.00026139214 -0.0001277824 -330.38612 0 38557 -330.38612 -330.38612 2.1651714e-05 2.7292696e-05 2.9335603e-05 8.326844e-06 -330.38612 0 Loop time of 0.242969 on 1 procs for 338 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 = -330.38610259 -330.386119845 -330.386119845 Force two-norm initial, final = 0.0630927 5.68395e-08 Force max component initial, final = 0.0548965 3.63286e-08 Final line search alpha, max atom move = 1 3.63286e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20919 | 0.20919 | 0.20919 | 0.0 | 86.10 Neigh | 0.0035095 | 0.0035095 | 0.0035095 | 0.0 | 1.44 Comm | 0.0072176 | 0.0072176 | 0.0072176 | 0.0 | 2.97 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.14 Other | | 0.02268 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 38557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38557 -330.39019 -330.39019 -20.832556 6.6683479 -23.068204 -46.097811 -330.39019 0 38600 -330.3902 -330.3902 0.04635977 -0.58814899 0.35125991 0.37596839 -330.3902 0 38700 -330.3902 -330.3902 0.17202187 0.18162827 -0.1969493 0.53138665 -330.3902 0 38800 -330.3902 -330.3902 0.0073883332 0.040544419 -0.010986777 -0.0073926426 -330.3902 0 38900 -330.3902 -330.3902 0.018036967 0.017918613 0.02501713 0.011175157 -330.3902 0 39000 -330.3902 -330.3902 -9.7445717e-05 -0.00010807293 -8.7318045e-05 -9.6946179e-05 -330.3902 0 39100 -330.3902 -330.3902 7.2265427e-08 2.0134462e-08 6.9471941e-08 1.2718988e-07 -330.3902 0 39179 -330.3902 -330.3902 -1.6921139e-09 -1.3406749e-09 1.0101023e-09 -4.7457692e-09 -330.3902 0 Loop time of 0.466434 on 1 procs for 622 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 = -330.390185338 -330.390204058 -330.390204058 Force two-norm initial, final = 0.065966 9.39898e-12 Force max component initial, final = 0.0570862 5.87709e-12 Final line search alpha, max atom move = 1 5.87709e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40099 | 0.40099 | 0.40099 | 0.0 | 85.97 Neigh | 0.0063283 | 0.0063283 | 0.0063283 | 0.0 | 1.36 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 2.96 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Other | | 0.04465 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 39179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39179 -330.39447 -330.39447 -21.030602 8.8203211 -24.1163 -47.795826 -330.39447 0 39200 -330.39449 -330.39449 4.6164202 5.7886324 -1.2504589 9.3110872 -330.39449 0 39300 -330.39449 -330.39449 -0.11268252 -0.12962996 -0.26168497 0.05326738 -330.39449 0 39400 -330.39449 -330.39449 -0.0035649651 -0.0053076087 -0.011435826 0.0060485393 -330.39449 0 39500 -330.39449 -330.39449 -0.00048206957 -0.00059630298 -0.00037329674 -0.00047660899 -330.39449 0 39600 -330.39449 -330.39449 8.9364548e-11 -2.9091251e-08 1.0378177e-08 1.8981168e-08 -330.39449 0 39634 -330.39449 -330.39449 -2.4246587e-08 3.0736547e-08 5.0392681e-08 -1.5386899e-07 -330.39449 0 Loop time of 0.314781 on 1 procs for 455 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 = -330.394470251 -330.394490435 -330.394490435 Force two-norm initial, final = 0.0688311 2.05203e-10 Force max component initial, final = 0.0591878 1.90545e-10 Final line search alpha, max atom move = 1 1.90545e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2719 | 0.2719 | 0.2719 | 0.0 | 86.38 Neigh | 0.00455 | 0.00455 | 0.00455 | 0.0 | 1.45 Comm | 0.009172 | 0.009172 | 0.009172 | 0.0 | 2.91 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.03 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.13 Other | | 0.02868 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 39634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39634 -330.39894 -330.39894 -21.207389 10.945245 -25.14874 -49.418672 -330.39894 0 39700 -330.39896 -330.39896 1.1608278 -0.4488011 0.35733029 3.5739541 -330.39896 0 39800 -330.39896 -330.39896 0.040433351 0.099746588 -0.117474 0.13902746 -330.39896 0 39900 -330.39896 -330.39896 0.01052261 -0.03954834 0.027373597 0.043742574 -330.39896 0 40000 -330.39896 -330.39896 0.00036451176 -0.0011069585 -0.0012942258 0.0034947196 -330.39896 0 40100 -330.39896 -330.39896 1.5142979e-05 6.45831e-05 -3.9373457e-05 2.0219294e-05 -330.39896 0 40200 -330.39896 -330.39896 2.6999058e-09 3.708034e-09 -1.0875388e-08 1.5267072e-08 -330.39896 0 40239 -330.39896 -330.39896 3.9268963e-09 4.4418047e-09 -2.6401105e-09 9.9789947e-09 -330.39896 0 Loop time of 0.440924 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 = -330.398943323 -330.398964961 -330.398964961 Force two-norm initial, final = 0.0716676 2.07994e-11 Force max component initial, final = 0.0611962 1.23574e-11 Final line search alpha, max atom move = 1 1.23574e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 86.64 Neigh | 0.0046144 | 0.0046144 | 0.0046144 | 0.0 | 1.05 Comm | 0.01267 | 0.01267 | 0.01267 | 0.0 | 2.87 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.12 Other | | 0.04097 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 40239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40239 -330.40359 -330.40359 -21.372879 13.012932 -26.166688 -50.964882 -330.40359 0 40300 -330.40361 -330.40361 -4.2040046 -2.5529885 -6.1987336 -3.8602917 -330.40361 0 40400 -330.40361 -330.40361 0.070329056 0.052081125 0.084219582 0.07468646 -330.40361 0 40415 -330.40361 -330.40361 -0.044387375 -0.029722295 -0.020826708 -0.082613122 -330.40361 0 Loop time of 0.124526 on 1 procs for 176 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 = -330.403590132 -330.403613185 -330.403613185 Force two-norm initial, final = 0.0744569 0.000145723 Force max component initial, final = 0.0631096 0.000102301 Final line search alpha, max atom move = 1 0.000102301 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10449 | 0.10449 | 0.10449 | 0.0 | 83.91 Neigh | 0.0050998 | 0.0050998 | 0.0050998 | 0.0 | 4.10 Comm | 0.0038025 | 0.0038025 | 0.0038025 | 0.0 | 3.05 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.12 Other | | 0.01095 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 40415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40415 -330.4084 -330.4084 -21.583625 14.959926 -27.192984 -52.517818 -330.4084 0 40500 -330.40842 -330.40842 -0.63299266 -2.9999053 0.46498508 0.63594226 -330.40842 0 40600 -330.40842 -330.40842 -0.10462459 0.043838735 0.38143332 -0.73914583 -330.40842 0 40700 -330.40842 -330.40842 -0.086821308 0.16518679 -0.23438795 -0.19126276 -330.40842 0 40800 -330.40842 -330.40842 -0.13745743 -0.18603326 -0.10485249 -0.12148655 -330.40842 0 40900 -330.40842 -330.40842 0.00052099651 0.0007098151 0.00026454695 0.00058862748 -330.40842 0 41000 -330.40842 -330.40842 -2.7583103e-08 -8.0037675e-08 -2.5180237e-07 2.4909073e-07 -330.40842 0 41100 -330.40842 -330.40842 -1.72656e-08 -7.7663692e-08 5.5495213e-08 -2.9628321e-08 -330.40842 0 41116 -330.40842 -330.40842 2.0973876e-09 -8.9972948e-09 1.7270314e-08 -1.9808558e-09 -330.40842 0 Loop time of 0.53483 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.408396172 -330.408420384 -330.408420384 Force two-norm initial, final = 0.077272 2.79427e-11 Force max component initial, final = 0.0650313 2.13851e-11 Final line search alpha, max atom move = 1 2.13851e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 86.28 Neigh | 0.0058594 | 0.0058594 | 0.0058594 | 0.0 | 1.10 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 2.91 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.13 Other | | 0.05114 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 41116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41116 -330.41335 -330.41335 -21.703464 16.849656 -28.157718 -53.802332 -330.41335 0 41200 -330.41337 -330.41337 0.10090465 0.30213275 -0.3833345 0.38391571 -330.41337 0 41300 -330.41337 -330.41337 0.049863156 0.24434286 0.025095821 -0.11984921 -330.41337 0 41400 -330.41337 -330.41337 0.11875534 -0.023687175 -0.026217088 0.40617029 -330.41337 0 41500 -330.41337 -330.41337 -0.12001546 -0.1314818 -0.13088545 -0.097679151 -330.41337 0 41600 -330.41337 -330.41337 2.7175096e-05 -0.0002966638 0.00075837807 -0.00038018898 -330.41337 0 41700 -330.41337 -330.41337 2.4845779e-07 1.1482254e-07 -1.2836044e-05 1.3466595e-05 -330.41337 0 41800 -330.41337 -330.41337 9.7111993e-07 -1.0403041e-07 2.404449e-06 6.1294114e-07 -330.41337 0 41825 -330.41337 -330.41337 6.2003285e-09 2.8549103e-08 -2.0181982e-08 1.0233865e-08 -330.41337 0 Loop time of 0.557141 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 = -330.413345513 -330.413371355 -330.413371355 Force two-norm initial, final = 0.0797847 8.28132e-11 Force max component initial, final = 0.0666205 3.5349e-11 Final line search alpha, max atom move = 1 3.5349e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47856 | 0.47856 | 0.47856 | 0.0 | 85.90 Neigh | 0.0069242 | 0.0069242 | 0.0069242 | 0.0 | 1.24 Comm | 0.016685 | 0.016685 | 0.016685 | 0.0 | 2.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.13 Other | | 0.05413 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 41825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41825 -330.41842 -330.41842 -21.87081 18.587091 -29.127807 -55.071714 -330.41842 0 41900 -330.41845 -330.41845 -3.4564415 -2.9129487 -3.2193208 -4.237055 -330.41845 0 42000 -330.41845 -330.41845 -0.03366712 -0.026772557 -0.04969264 -0.024536165 -330.41845 0 42033 -330.41845 -330.41845 0.033237938 0.031035241 0.044192213 0.02448636 -330.41845 0 Loop time of 0.159721 on 1 procs for 208 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41842349 -330.418450632 -330.418450632 Force two-norm initial, final = 0.082266 8.48998e-05 Force max component initial, final = 0.0681908 5.47192e-05 Final line search alpha, max atom move = 1 5.47192e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13504 | 0.13504 | 0.13504 | 0.0 | 84.55 Neigh | 0.0046413 | 0.0046413 | 0.0046413 | 0.0 | 2.91 Comm | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 2.97 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.13 Other | | 0.01505 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 42033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42033 -330.42361 -330.42361 -21.999272 20.23022 -30.032495 -56.195539 -330.42361 0 42100 -330.42364 -330.42364 -0.27658824 -2.6823026 1.7978058 0.054731998 -330.42364 0 42200 -330.42364 -330.42364 0.078569632 0.28712543 0.18442419 -0.23584073 -330.42364 0 42300 -330.42364 -330.42364 0.026451667 0.07142276 -0.008644695 0.016576937 -330.42364 0 42400 -330.42364 -330.42364 -0.0041576558 0.0085578028 -0.0057009409 -0.015329829 -330.42364 0 42500 -330.42364 -330.42364 -9.588731e-05 -0.00014685792 -0.00014010597 -6.9804122e-07 -330.42364 0 42600 -330.42364 -330.42364 -7.8227087e-07 -4.4132971e-07 -1.0075876e-06 -8.9789534e-07 -330.42364 0 42700 -330.42364 -330.42364 -8.1393513e-09 -7.9634102e-09 -8.7819627e-09 -7.6726811e-09 -330.42364 0 42755 -330.42364 -330.42364 -3.8818745e-09 -1.5431938e-08 3.9826893e-10 3.388046e-09 -330.42364 0 Loop time of 0.517703 on 1 procs for 722 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423613967 -330.423642376 -330.423642376 Force two-norm initial, final = 0.0845516 2.02939e-11 Force max component initial, final = 0.0695809 1.91066e-11 Final line search alpha, max atom move = 1 1.91066e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45103 | 0.45103 | 0.45103 | 0.0 | 87.12 Neigh | 0.0026407 | 0.0026407 | 0.0026407 | 0.0 | 0.51 Comm | 0.014681 | 0.014681 | 0.014681 | 0.0 | 2.84 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.14 Other | | 0.04849 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 42755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42755 -330.4289 -330.4289 -22.152778 21.691148 -30.979401 -57.17008 -330.4289 0 42800 -330.42893 -330.42893 -11.834254 -23.76516 -10.613514 -1.1240881 -330.42893 0 42900 -330.42893 -330.42893 -0.35369933 0.56957152 -1.0430243 -0.58764522 -330.42893 0 43000 -330.42893 -330.42893 -0.17328511 0.18394064 -0.053752445 -0.65004352 -330.42893 0 43100 -330.42893 -330.42893 -0.12159635 -0.20554804 0.12164756 -0.28088858 -330.42893 0 43200 -330.42893 -330.42893 -0.0097204192 -0.040415656 -0.018801096 0.030055494 -330.42893 0 43300 -330.42893 -330.42893 -0.0034688909 -0.0021482798 -0.0046585608 -0.0035998321 -330.42893 0 43362 -330.42893 -330.42893 0.0007528532 -0.0013712522 0.0037556009 -0.0001257891 -330.42893 0 Loop time of 0.435561 on 1 procs for 607 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 = -330.428900901 -330.428930355 -330.428930355 Force two-norm initial, final = 0.0866438 5.35688e-06 Force max component initial, final = 0.070786 4.65003e-06 Final line search alpha, max atom move = 1 4.65003e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37603 | 0.37603 | 0.37603 | 0.0 | 86.33 Neigh | 0.0064456 | 0.0064456 | 0.0064456 | 0.0 | 1.48 Comm | 0.012693 | 0.012693 | 0.012693 | 0.0 | 2.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.13 Other | | 0.03969 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 43362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43362 -330.43427 -330.43427 -22.253083 23.065653 -31.853629 -57.971272 -330.43427 0 43400 -330.43429 -330.43429 0.1233884 3.590048 -0.78560342 -2.4342793 -330.43429 0 43500 -330.4343 -330.4343 0.20374735 0.25309762 0.184786 0.17335843 -330.4343 0 43600 -330.4343 -330.4343 -0.002496918 -0.0041678278 -0.0018235164 -0.0014994098 -330.4343 0 43700 -330.4343 -330.4343 -0.00022013031 -0.00016055684 -0.00030805759 -0.00019177649 -330.4343 0 43800 -330.4343 -330.4343 1.5245449e-08 2.3953827e-08 9.3632818e-09 1.2419238e-08 -330.4343 0 43847 -330.4343 -330.4343 -7.558464e-10 3.5680262e-09 -2.2613491e-09 -3.5742163e-09 -330.4343 0 Loop time of 0.360919 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434267516 -330.43429789 -330.43429789 Force two-norm initial, final = 0.0884999 1.66986e-11 Force max component initial, final = 0.0717765 4.42547e-12 Final line search alpha, max atom move = 1 4.42547e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30767 | 0.30767 | 0.30767 | 0.0 | 85.25 Neigh | 0.0085208 | 0.0085208 | 0.0085208 | 0.0 | 2.36 Comm | 0.010612 | 0.010612 | 0.010612 | 0.0 | 2.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.14 Other | | 0.03352 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 43847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43847 -330.4397 -330.4397 -22.342823 24.334201 -32.721226 -58.641444 -330.4397 0 43900 -330.43973 -330.43973 -2.3259813 -6.6167101 3.7817825 -4.1430164 -330.43973 0 44000 -330.43973 -330.43973 -0.30104346 0.25340125 -0.85884526 -0.29768637 -330.43973 0 44100 -330.43973 -330.43973 -0.13852694 0.083081537 -0.35796903 -0.14069331 -330.43973 0 44200 -330.43973 -330.43973 0.0043276093 0.19324852 0.43253855 -0.61280424 -330.43973 0 44300 -330.43973 -330.43973 -0.00041136768 0.0018710702 -0.0023235829 -0.00078159029 -330.43973 0 44400 -330.43973 -330.43973 -1.0555611e-05 -0.00013318741 -5.9008939e-06 0.00010742147 -330.43973 0 44500 -330.43973 -330.43973 -1.2528548e-06 2.860127e-06 -1.521203e-06 -5.0974884e-06 -330.43973 0 44600 -330.43973 -330.43973 3.7218415e-07 -6.7099703e-08 2.6998796e-07 9.1366419e-07 -330.43973 0 44660 -330.43973 -330.43973 1.4336999e-09 1.6179152e-09 1.185882e-09 1.4973026e-09 -330.43973 0 Loop time of 0.596742 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 = -330.439696655 -330.439727779 -330.439727779 Force two-norm initial, final = 0.0901879 5.20986e-12 Force max component initial, final = 0.0726046 2.00303e-12 Final line search alpha, max atom move = 1 2.00303e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51728 | 0.51728 | 0.51728 | 0.0 | 86.68 Neigh | 0.0050468 | 0.0050468 | 0.0050468 | 0.0 | 0.85 Comm | 0.01736 | 0.01736 | 0.01736 | 0.0 | 2.91 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.14 Other | | 0.05609 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 15 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 : 44660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44660 -330.44517 -330.44517 -22.405399 25.503555 -33.565352 -59.1544 -330.44517 0 44700 -330.4452 -330.4452 -0.64275066 -2.9299874 -3.6685851 4.6703204 -330.4452 0 44800 -330.4452 -330.4452 0.020231659 0.1383356 -0.59047302 0.51283239 -330.4452 0 44900 -330.4452 -330.4452 -0.00022288138 -0.021062518 0.03723532 -0.016841446 -330.4452 0 45000 -330.4452 -330.4452 -0.024750251 -0.069015233 -0.055607608 0.050372087 -330.4452 0 45100 -330.4452 -330.4452 -2.4206542e-06 -1.7468534e-05 1.2899515e-05 -2.692943e-06 -330.4452 0 45200 -330.4452 -330.4452 -2.9519893e-08 -8.9024008e-07 -3.000447e-07 1.1017251e-06 -330.4452 0 45251 -330.4452 -330.4452 -1.8438988e-09 -2.674109e-09 -9.1711703e-10 -1.9404705e-09 -330.4452 0 Loop time of 0.485221 on 1 procs for 591 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 = -330.445170492 -330.445202242 -330.445202242 Force two-norm initial, final = 0.0916717 8.96452e-12 Force max component initial, final = 0.0732381 3.31055e-12 Final line search alpha, max atom move = 1 3.31055e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41491 | 0.41491 | 0.41491 | 0.0 | 85.51 Neigh | 0.0076988 | 0.0076988 | 0.0076988 | 0.0 | 1.59 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 2.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.13 Other | | 0.04747 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 45251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45251 -330.45067 -330.45067 -22.503145 26.580369 -34.444039 -59.645766 -330.45067 0 45300 -330.4507 -330.4507 3.2344204 2.0194058 5.6240599 2.0597956 -330.4507 0 45400 -330.4507 -330.4507 -0.24771584 0.38354382 -1.5674298 0.44073848 -330.4507 0 45500 -330.4507 -330.4507 -0.091050281 -0.057512427 -0.70182668 0.48618826 -330.4507 0 45600 -330.4507 -330.4507 0.029907655 -0.20195988 0.36253389 -0.07085105 -330.4507 0 45678 -330.4507 -330.4507 -0.02793236 -0.02406251 -0.031480538 -0.028254033 -330.4507 0 Loop time of 0.358712 on 1 procs for 427 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 = -330.450670429 -330.450702735 -330.450702735 Force two-norm initial, final = 0.0931293 6.20604e-05 Force max component initial, final = 0.0738448 3.89746e-05 Final line search alpha, max atom move = 1 3.89746e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30491 | 0.30491 | 0.30491 | 0.0 | 85.00 Neigh | 0.0071046 | 0.0071046 | 0.0071046 | 0.0 | 1.98 Comm | 0.010831 | 0.010831 | 0.010831 | 0.0 | 3.02 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.14 Other | | 0.0353 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 45678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45678 -330.45618 -330.45618 -22.601254 27.557005 -35.345457 -60.015309 -330.45618 0 45700 -330.45621 -330.45621 -2.8794079 -4.082794 2.1799628 -6.7353923 -330.45621 0 45800 -330.45621 -330.45621 1.5173282 1.1029988 2.0368256 1.4121602 -330.45621 0 45900 -330.45621 -330.45621 0.44967776 0.29555259 0.18016935 0.87331135 -330.45621 0 46000 -330.45621 -330.45621 -0.020951812 -0.1604784 0.11354717 -0.015924214 -330.45621 0 46064 -330.45621 -330.45621 0.0027136224 0.023392207 -0.0021187143 -0.013132625 -330.45621 0 Loop time of 0.281625 on 1 procs for 386 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 = -330.456177213 -330.45620987 -330.45620987 Force two-norm initial, final = 0.0944427 5.96922e-05 Force max component initial, final = 0.0743007 2.89582e-05 Final line search alpha, max atom move = 1 2.89582e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23802 | 0.23802 | 0.23802 | 0.0 | 84.52 Neigh | 0.0097835 | 0.0097835 | 0.0097835 | 0.0 | 3.47 Comm | 0.0084314 | 0.0084314 | 0.0084314 | 0.0 | 2.99 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.12 Other | | 0.02499 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 46064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46064 -330.46167 -330.46167 -22.717274 28.527504 -36.26457 -60.414757 -330.46167 0 46100 -330.4617 -330.4617 1.60908 1.2704581 1.6892321 1.86755 -330.4617 0 46200 -330.4617 -330.4617 -0.092568486 -0.20703087 -0.042185351 -0.028489239 -330.4617 0 46252 -330.4617 -330.4617 -0.00024522789 -0.0022183498 9.0769411e-05 0.0013918967 -330.4617 0 Loop time of 0.15608 on 1 procs for 188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461670207 -330.461703341 -330.461703341 Force two-norm initial, final = 0.0958166 3.88166e-06 Force max component initial, final = 0.0747935 2.74612e-06 Final line search alpha, max atom move = 1 2.74612e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12772 | 0.12772 | 0.12772 | 0.0 | 81.83 Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 5.63 Comm | 0.0049491 | 0.0049491 | 0.0049491 | 0.0 | 3.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.12 Other | | 0.0144 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46252 -330.46713 -330.46713 -22.663407 29.388654 -37.076034 -60.302842 -330.46713 0 46300 -330.46716 -330.46716 0.074114114 -0.27490937 0.122615 0.37463671 -330.46716 0 46400 -330.46716 -330.46716 -0.022748217 0.045952378 -0.11161269 -0.0025843361 -330.46716 0 46500 -330.46716 -330.46716 0.00017789141 -0.0080973302 0.0095795989 -0.00094859447 -330.46716 0 46600 -330.46716 -330.46716 -0.0014395744 -0.010037385 0.0090881221 -0.0033694606 -330.46716 0 46700 -330.46716 -330.46716 5.1990256e-06 6.3861928e-06 4.2153313e-06 4.9955527e-06 -330.46716 0 46800 -330.46716 -330.46716 -1.4016107e-08 1.112917e-09 -4.591265e-08 2.751413e-09 -330.46716 0 46891 -330.46716 -330.46716 -2.7858073e-09 7.7657579e-10 -2.0839867e-09 -7.0500108e-09 -330.46716 0 Loop time of 0.469388 on 1 procs for 639 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 = -330.467128526 -330.467161741 -330.467161741 Force two-norm initial, final = 0.0965585 9.86517e-12 Force max component initial, final = 0.0746533 8.72794e-12 Final line search alpha, max atom move = 1 8.72794e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40497 | 0.40497 | 0.40497 | 0.0 | 86.28 Neigh | 0.0064185 | 0.0064185 | 0.0064185 | 0.0 | 1.37 Comm | 0.013839 | 0.013839 | 0.013839 | 0.0 | 2.95 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.13 Other | | 0.04348 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 18 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 : 46891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46891 -330.47253 -330.47253 -22.041678 30.295337 -37.47616 -58.94421 -330.47253 0 46900 -330.47255 -330.47255 1.009407 -6.5675848 11.450816 -1.8550102 -330.47255 0 47000 -330.47256 -330.47256 0.084529872 0.43300985 0.29013439 -0.46955463 -330.47256 0 47100 -330.47256 -330.47256 0.37515979 0.43838646 0.43576967 0.25132326 -330.47256 0 47200 -330.47256 -330.47256 0.15337503 0.17782645 0.28023905 0.0020596097 -330.47256 0 47300 -330.47256 -330.47256 0.00083323549 0.0030894846 0.0099604607 -0.010550239 -330.47256 0 47400 -330.47256 -330.47256 5.100084e-05 -1.8169897e-05 -3.1162468e-05 0.00020233489 -330.47256 0 47500 -330.47256 -330.47256 3.0190035e-05 2.9000465e-05 2.786315e-05 3.370649e-05 -330.47256 0 47600 -330.47256 -330.47256 -1.2509755e-08 2.7000875e-08 -1.0710965e-07 4.2579506e-08 -330.47256 0 47694 -330.47256 -330.47256 -5.1786992e-09 -6.4654514e-09 -7.912957e-09 -1.1576892e-09 -330.47256 0 Loop time of 0.59486 on 1 procs for 803 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 = -330.472529922 -330.472562406 -330.472562406 Force two-norm initial, final = 0.0958413 1.43995e-11 Force max component initial, final = 0.0729697 9.79584e-12 Final line search alpha, max atom move = 1 9.79584e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50792 | 0.50792 | 0.50792 | 0.0 | 85.39 Neigh | 0.013298 | 0.013298 | 0.013298 | 0.0 | 2.24 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 2.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05523 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 47694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47694 -330.47785 -330.47785 -20.751276 31.252102 -37.387636 -56.118293 -330.47785 0 47700 -330.47787 -330.47787 34.19858 38.686987 29.795567 34.113185 -330.47787 0 47800 -330.47788 -330.47788 -1.4465788 -1.6640891 -1.5118127 -1.1638345 -330.47788 0 47900 -330.47788 -330.47788 -0.074723029 -0.63593548 0.43669458 -0.024928179 -330.47788 0 48000 -330.47788 -330.47788 0.27000015 0.21611355 0.44732068 0.14656622 -330.47788 0 48100 -330.47788 -330.47788 -0.013366753 0.065213764 -0.086147995 -0.019166029 -330.47788 0 48200 -330.47788 -330.47788 -0.0039007671 -0.010283925 0.0088410682 -0.010259444 -330.47788 0 48300 -330.47788 -330.47788 -0.0069758142 0.0010641171 -0.041969716 0.019978157 -330.47788 0 48400 -330.47788 -330.47788 0.0058177365 0.0057913934 0.0058815756 0.0057802403 -330.47788 0 48417 -330.47788 -330.47788 0.0001659056 0.00025896473 0.00056217828 -0.0003234262 -330.47788 0 Loop time of 0.544755 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 = -330.477852155 -330.477882146 -330.477882146 Force two-norm initial, final = 0.0934611 1.2783e-06 Force max component initial, final = 0.0694698 6.95934e-07 Final line search alpha, max atom move = 1 6.95934e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46884 | 0.46884 | 0.46884 | 0.0 | 86.06 Neigh | 0.0075438 | 0.0075438 | 0.0075438 | 0.0 | 1.38 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.95 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.13 Other | | 0.05148 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48417 -330.48307 -330.48307 -18.845804 32.259109 -36.851929 -51.944593 -330.48307 0 48500 -330.4831 -330.4831 -0.11035599 -0.11836692 -0.13569595 -0.077005112 -330.4831 0 48600 -330.4831 -330.4831 0.0022278727 0.0020850796 0.0015370709 0.0030614678 -330.4831 0 48700 -330.4831 -330.4831 0.00019580293 0.00045632634 0.00018713924 -5.6056779e-05 -330.4831 0 48800 -330.4831 -330.4831 0.0004130956 0.00040830604 0.00040423856 0.00042674219 -330.4831 0 48815 -330.4831 -330.4831 -3.1371474e-07 5.224841e-05 3.6523979e-06 -5.6841952e-05 -330.4831 0 Loop time of 0.310369 on 1 procs for 398 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 = -330.483070956 -330.483097849 -330.483097849 Force two-norm initial, final = 0.0896631 9.63184e-08 Force max component initial, final = 0.0643017 7.03658e-08 Final line search alpha, max atom move = 1 7.03658e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26113 | 0.26113 | 0.26113 | 0.0 | 84.14 Neigh | 0.010399 | 0.010399 | 0.010399 | 0.0 | 3.35 Comm | 0.0092363 | 0.0092363 | 0.0092363 | 0.0 | 2.98 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.13 Other | | 0.02912 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 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 : 48815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48815 -330.48816 -330.48816 -17.729755 33.113235 -36.966 -49.336499 -330.48816 0 48900 -330.48819 -330.48819 0.01971839 -0.36018069 -0.3422099 0.76154576 -330.48819 0 49000 -330.48819 -330.48819 0.0081363599 0.013212213 0.0053181758 0.0058786906 -330.48819 0 49100 -330.48819 -330.48819 -0.0023487115 0.00054487879 -0.0030250738 -0.0045659394 -330.48819 0 49200 -330.48819 -330.48819 6.8310975e-05 0.000693943 0.0005015842 -0.00099059428 -330.48819 0 49245 -330.48819 -330.48819 -1.5383561e-06 -1.6474283e-06 -1.4841698e-06 -1.4834703e-06 -330.48819 0 Loop time of 0.329331 on 1 procs for 430 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 = -330.488162237 -330.488186396 -330.488186396 Force two-norm initial, final = 0.087783 3.53794e-09 Force max component initial, final = 0.0610719 2.03914e-09 Final line search alpha, max atom move = 1 2.03914e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27609 | 0.27609 | 0.27609 | 0.0 | 83.83 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 3.79 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 3.04 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.03026 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 49245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49245 -330.4931 -330.4931 -18.652258 33.59745 -38.696643 -50.857581 -330.4931 0 49300 -330.49312 -330.49312 -0.09807904 0.13704819 0.11749121 -0.54877652 -330.49312 0 49400 -330.49312 -330.49312 -0.16802452 -0.23725309 0.084175345 -0.3509958 -330.49312 0 49500 -330.49312 -330.49312 -0.082417658 -0.081223892 -0.12332448 -0.042704603 -330.49312 0 49600 -330.49312 -330.49312 -0.00098091571 -0.0054249421 -0.0010034387 0.0034856337 -330.49312 0 49700 -330.49312 -330.49312 -0.0016600024 -0.00098436134 -0.0024668582 -0.0015287877 -330.49312 0 49800 -330.49312 -330.49312 -4.4936397e-08 9.5001615e-07 -5.7610339e-07 -5.0872195e-07 -330.49312 0 49830 -330.49312 -330.49312 1.9095688e-08 3.8097446e-07 -3.9939458e-07 7.5707187e-08 -330.49312 0 Loop time of 0.418477 on 1 procs for 585 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 = -330.493096673 -330.493121458 -330.493121458 Force two-norm initial, final = 0.0905602 7.34506e-10 Force max component initial, final = 0.0629536 4.94394e-10 Final line search alpha, max atom move = 1 4.94394e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35884 | 0.35884 | 0.35884 | 0.0 | 85.75 Neigh | 0.0092824 | 0.0092824 | 0.0092824 | 0.0 | 2.22 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.89 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.13 Other | | 0.03763 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 49830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49830 -330.49785 -330.49785 -18.948174 34.12123 -39.980581 -50.985172 -330.49785 0 49900 -330.49787 -330.49787 2.28683 1.2846767 -0.6685806 6.2443938 -330.49787 0 50000 -330.49787 -330.49787 0.059884253 0.10617097 0.068506906 0.0049748848 -330.49787 0 50100 -330.49787 -330.49787 0.13550475 0.025728863 0.20634682 0.17443855 -330.49787 0 50200 -330.49787 -330.49787 -0.0017444235 -0.0018952145 0.010808241 -0.014146297 -330.49787 0 50254 -330.49787 -330.49787 -2.4080656e-05 0.00013342708 -0.00021976687 1.409782e-05 -330.49787 0 Loop time of 0.303482 on 1 procs for 424 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.497846318 -330.497871824 -330.497871824 Force two-norm initial, final = 0.091886 4.14844e-07 Force max component initial, final = 0.0631103 2.72035e-07 Final line search alpha, max atom move = 1 2.72035e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25837 | 0.25837 | 0.25837 | 0.0 | 85.13 Neigh | 0.0084324 | 0.0084324 | 0.0084324 | 0.0 | 2.78 Comm | 0.0088727 | 0.0088727 | 0.0088727 | 0.0 | 2.92 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.14 Other | | 0.02731 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 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 : 50254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50254 -330.50238 -330.50238 -17.683834 34.897809 -40.102737 -47.846575 -330.50238 0 50300 -330.5024 -330.5024 1.6709465 -0.41962008 2.1228999 3.3095596 -330.5024 0 50400 -330.50241 -330.50241 -0.026364146 1.253934 -1.3584206 0.025394216 -330.50241 0 50500 -330.50241 -330.50241 -0.71859129 -0.83341471 -0.80758039 -0.51477878 -330.50241 0 50600 -330.50241 -330.50241 -0.59113556 -0.62637312 -0.71300557 -0.43402799 -330.50241 0 50700 -330.50241 -330.50241 3.8244983e-05 -0.00010423276 -0.00014022199 0.0003591897 -330.50241 0 50800 -330.50241 -330.50241 -1.416181e-05 -2.0382422e-05 -1.6438139e-05 -5.6648672e-06 -330.50241 0 50892 -330.50241 -330.50241 8.5565792e-09 2.1118223e-10 -3.9649126e-09 2.9423468e-08 -330.50241 0 Loop time of 0.479781 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 = -330.502384192 -330.502406792 -330.502406792 Force two-norm initial, final = 0.0896321 8.76695e-11 Force max component initial, final = 0.0592241 3.6421e-11 Final line search alpha, max atom move = 1 3.6421e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41588 | 0.41588 | 0.41588 | 0.0 | 86.68 Neigh | 0.0044386 | 0.0044386 | 0.0044386 | 0.0 | 0.93 Comm | 0.013862 | 0.013862 | 0.013862 | 0.0 | 2.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.14 Other | | 0.04483 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 50892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50892 -330.50668 -330.50668 -17.219817 35.556448 -40.887457 -46.328442 -330.50668 0 50900 -330.50669 -330.50669 -17.085319 -22.226744 -11.971976 -17.057238 -330.50669 0 51000 -330.5067 -330.5067 -0.1139254 -1.696116 -0.51077639 1.8651162 -330.5067 0 51100 -330.5067 -330.5067 -0.21309681 -0.43005622 0.3472862 -0.5565204 -330.5067 0 51200 -330.5067 -330.5067 0.14158795 0.29161503 0.027018122 0.1061307 -330.5067 0 51300 -330.5067 -330.5067 -0.00039105533 -0.008254089 -0.00041424726 0.0074951703 -330.5067 0 51314 -330.5067 -330.5067 -0.00076968375 -0.02465076 0.0015190805 0.020822629 -330.5067 0 Loop time of 0.321871 on 1 procs for 422 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 = -330.506676854 -330.506697921 -330.506697921 Force two-norm initial, final = 0.0892787 4.01741e-05 Force max component initial, final = 0.057344 3.05096e-05 Final line search alpha, max atom move = 1 3.05096e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27792 | 0.27792 | 0.27792 | 0.0 | 86.35 Neigh | 0.0045524 | 0.0045524 | 0.0045524 | 0.0 | 1.41 Comm | 0.0092716 | 0.0092716 | 0.0092716 | 0.0 | 2.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.14 Other | | 0.02956 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51314 -330.51069 -330.51069 -17.664826 35.959435 -42.401778 -46.552134 -330.51069 0 51400 -330.51071 -330.51071 -1.5931397 -2.0880136 -1.9313076 -0.76009799 -330.51071 0 51500 -330.51071 -330.51071 -0.42717288 -0.10318423 -1.0002753 -0.1780591 -330.51071 0 51600 -330.51072 -330.51072 -0.27743605 -0.27925159 -0.13361976 -0.41943679 -330.51072 0 51700 -330.51072 -330.51072 0.25894743 0.17530906 0.76064813 -0.15911489 -330.51072 0 51800 -330.51072 -330.51072 0.33565502 0.1360524 0.65417274 0.21673992 -330.51072 0 51900 -330.51072 -330.51072 0.036488515 -0.0040898956 0.048512073 0.065043369 -330.51072 0 51924 -330.51072 -330.51072 0.029250295 0.021047227 0.069081097 -0.0023774388 -330.51072 0 Loop time of 0.522007 on 1 procs for 610 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 = -330.510693165 -330.510715224 -330.510715224 Force two-norm initial, final = 0.0909042 0.00010794 Force max component initial, final = 0.0576199 8.55071e-05 Final line search alpha, max atom move = 1 8.55071e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44812 | 0.44812 | 0.44812 | 0.0 | 85.84 Neigh | 0.0062418 | 0.0062418 | 0.0062418 | 0.0 | 1.20 Comm | 0.015355 | 0.015355 | 0.015355 | 0.0 | 2.94 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.13 Other | | 0.0515 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 51924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51924 -330.5144 -330.5144 -16.828074 36.529435 -42.898597 -44.115061 -330.5144 0 52000 -330.51442 -330.51442 -0.90571379 -0.58134658 0.49792171 -2.6337165 -330.51442 0 52100 -330.51442 -330.51442 0.19268861 0.073741328 0.28930264 0.21502185 -330.51442 0 52200 -330.51442 -330.51442 0.081137933 0.029299801 0.10264085 0.11147314 -330.51442 0 52247 -330.51442 -330.51442 -0.082476511 -0.0069105868 -0.11855554 -0.12196341 -330.51442 0 Loop time of 0.281374 on 1 procs for 323 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 = -330.514403253 -330.514424585 -330.514424585 Force two-norm initial, final = 0.0896325 0.000217161 Force max component initial, final = 0.0546025 0.00015096 Final line search alpha, max atom move = 1 0.00015096 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23825 | 0.23825 | 0.23825 | 0.0 | 84.67 Neigh | 0.0059257 | 0.0059257 | 0.0059257 | 0.0 | 2.11 Comm | 0.0084429 | 0.0084429 | 0.0084429 | 0.0 | 3.00 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.13 Other | | 0.02835 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52247 -330.51778 -330.51778 -13.870326 37.384301 -41.934103 -37.061176 -330.51778 0 52300 -330.51779 -330.51779 -0.68105181 -2.1562806 -0.25452619 0.36765139 -330.51779 0 52400 -330.51779 -330.51779 -0.44755956 -1.2081136 0.52599597 -0.66056109 -330.51779 0 52500 -330.51779 -330.51779 -0.41181757 -0.59197965 0.15705231 -0.80052538 -330.51779 0 52600 -330.51779 -330.51779 0.86524048 1.968997 -1.2639189 1.8906433 -330.51779 0 52700 -330.51779 -330.51779 0.054231254 0.064938094 0.052721336 0.045034331 -330.51779 0 52800 -330.51779 -330.51779 -1.3007232e-05 0.00023162999 1.7685824e-05 -0.00028833751 -330.51779 0 52900 -330.51779 -330.51779 -2.2457784e-06 -1.9532627e-06 -2.4114287e-06 -2.3726437e-06 -330.51779 0 53000 -330.51779 -330.51779 -1.3285566e-08 -1.0194604e-08 -3.6843795e-08 7.1817016e-09 -330.51779 0 53086 -330.51779 -330.51779 8.7794225e-09 1.1530543e-08 4.9150749e-09 9.8926491e-09 -330.51779 0 Loop time of 0.717768 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517777963 -330.51779381 -330.51779381 Force two-norm initial, final = 0.0840417 2.07769e-11 Force max component initial, final = 0.0519022 1.42704e-11 Final line search alpha, max atom move = 1 1.42704e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61967 | 0.61967 | 0.61967 | 0.0 | 86.33 Neigh | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.39 Comm | 0.021089 | 0.021089 | 0.021089 | 0.0 | 2.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.07311 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 53086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53086 -330.52078 -330.52078 -11.078248 38.16923 -40.957591 -30.446382 -330.52078 0 53100 -330.52079 -330.52079 -10.032194 -3.9036707 -15.448791 -10.744122 -330.52079 0 53200 -330.5208 -330.5208 0.075165556 0.084137781 0.03984021 0.10151868 -330.5208 0 53300 -330.5208 -330.5208 8.7131145e-05 0.00023728707 -0.00089422032 0.0009183267 -330.5208 0 53400 -330.5208 -330.5208 6.6708715e-05 4.7648714e-05 8.8583259e-05 6.3894172e-05 -330.5208 0 53423 -330.5208 -330.5208 -4.3154041e-06 -2.6047447e-05 -3.8698108e-06 1.6971046e-05 -330.5208 0 Loop time of 0.289496 on 1 procs for 337 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 = -330.520784286 -330.520795575 -330.520795575 Force two-norm initial, final = 0.079385 4.09416e-08 Force max component initial, final = 0.0506928 3.22364e-08 Final line search alpha, max atom move = 1 3.22364e-08 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 86.39 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.54 Comm | 0.0084586 | 0.0084586 | 0.0084586 | 0.0 | 2.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.13 Other | | 0.02895 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 53423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53423 -330.52339 -330.52339 -9.8640998 38.597316 -41.256571 -26.933044 -330.52339 0 53500 -330.5234 -330.5234 0.94135692 1.3810715 -1.2613263 2.7043256 -330.5234 0 53600 -330.5234 -330.5234 -0.30757957 -1.1133013 0.27222178 -0.081659178 -330.5234 0 53700 -330.5234 -330.5234 -0.36505545 -0.45486294 -0.47682187 -0.16348155 -330.5234 0 53800 -330.5234 -330.5234 -0.043735022 -0.19705479 -0.12667117 0.19252089 -330.5234 0 53900 -330.5234 -330.5234 -0.00044085748 -0.00095841755 0.00012402791 -0.00048818279 -330.5234 0 54000 -330.5234 -330.5234 -0.0003456311 -0.00060968714 0.0001561853 -0.00058339147 -330.5234 0 54100 -330.5234 -330.5234 -5.3992996e-05 -2.140145e-05 2.0326653e-05 -0.00016090419 -330.5234 0 54200 -330.5234 -330.5234 -5.3468938e-08 -7.6214301e-08 -4.5537093e-08 -3.865542e-08 -330.5234 0 54300 -330.5234 -330.5234 2.3404672e-08 4.1470676e-08 9.8560922e-09 1.8887248e-08 -330.5234 0 54331 -330.5234 -330.5234 3.7659217e-09 4.6882838e-09 1.9245207e-09 4.6849606e-09 -330.5234 0 Loop time of 0.73437 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523391294 -330.523401044 -330.523401044 Force two-norm initial, final = 0.0778924 9.54289e-12 Force max component initial, final = 0.0510623 5.80217e-12 Final line search alpha, max atom move = 1 5.80217e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63854 | 0.63854 | 0.63854 | 0.0 | 86.95 Neigh | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.21 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.14 Other | | 0.07208 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 54331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54331 -330.52557 -330.52557 -8.4103054 38.993559 -41.377146 -22.847329 -330.52557 0 54400 -330.52558 -330.52558 0.052107237 0.19537959 -0.52838984 0.48933197 -330.52558 0 54500 -330.52558 -330.52558 0.028683832 -0.22954908 0.0944143 0.22118627 -330.52558 0 54600 -330.52558 -330.52558 0.2898338 0.33026612 0.1592334 0.38000188 -330.52558 0 54700 -330.52558 -330.52558 0.010938645 0.13536251 -0.094644458 -0.0079021163 -330.52558 0 54800 -330.52558 -330.52558 0.0015627052 0.0020088523 0.0018432034 0.00083606003 -330.52558 0 54900 -330.52558 -330.52558 0.00028371703 0.0003616222 0.00026956031 0.00021996857 -330.52558 0 55000 -330.52558 -330.52558 5.764036e-09 1.1972628e-07 9.2440246e-08 -1.9487442e-07 -330.52558 0 55100 -330.52558 -330.52558 -1.1888465e-07 4.4069898e-09 1.000396e-07 -4.6110055e-07 -330.52558 0 55120 -330.52558 -330.52558 1.6361144e-08 1.2901129e-08 1.9494988e-08 1.6687316e-08 -330.52558 0 Loop time of 0.652172 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 = -330.525570415 -330.525578661 -330.525578661 Force two-norm initial, final = 0.0761781 3.88143e-11 Force max component initial, final = 0.051211 2.41292e-11 Final line search alpha, max atom move = 1 2.41292e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56415 | 0.56415 | 0.56415 | 0.0 | 86.50 Neigh | 0.0022776 | 0.0022776 | 0.0022776 | 0.0 | 0.35 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 2.93 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.06559 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 55120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55120 -330.52729 -330.52729 -6.5530853 39.391324 -41.188265 -17.862315 -330.52729 0 55200 -330.5273 -330.5273 0.48920967 -0.23600708 1.0633264 0.64030971 -330.5273 0 55300 -330.5273 -330.5273 0.13433489 0.30072171 0.2343381 -0.13205515 -330.5273 0 55400 -330.5273 -330.5273 0.13300466 0.24657814 0.18596603 -0.033530207 -330.5273 0 55500 -330.5273 -330.5273 0.15142844 0.1785233 0.1677115 0.10805052 -330.5273 0 55600 -330.5273 -330.5273 0.00042190416 -0.0010779016 0.00025374542 0.0020898686 -330.5273 0 55700 -330.5273 -330.5273 0.002603297 0.0046342026 0.0048336136 -0.001657925 -330.5273 0 55800 -330.5273 -330.5273 -5.6937196e-05 -5.7782497e-05 1.7302248e-06 -0.00011475931 -330.5273 0 55898 -330.5273 -330.5273 -4.94535e-08 -8.0927928e-08 -7.6349574e-08 8.917003e-09 -330.5273 0 Loop time of 0.645641 on 1 procs for 778 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 = -330.527292197 -330.527298729 -330.527298729 Force two-norm initial, final = 0.074157 1.39069e-10 Force max component initial, final = 0.0509768 1.00154e-10 Final line search alpha, max atom move = 1 1.00154e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56066 | 0.56066 | 0.56066 | 0.0 | 86.84 Neigh | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.11 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.14 Other | | 0.0645 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 55898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55898 -330.52853 -330.52853 -4.676913 39.707776 -40.976568 -12.761947 -330.52853 0 55900 -330.52853 -330.52853 -1.72231 -0.81101368 -3.8062877 -0.54962867 -330.52853 0 56000 -330.52853 -330.52853 -0.0012058857 -0.025705426 -0.053863003 0.075950771 -330.52853 0 56100 -330.52853 -330.52853 0.0068342015 0.0048435622 0.0096081701 0.0060508723 -330.52853 0 56200 -330.52853 -330.52853 -0.00016553713 -0.0014355717 0.0012414635 -0.00030250317 -330.52853 0 56300 -330.52853 -330.52853 2.3095215e-07 -1.6481219e-07 7.1589145e-07 1.4177718e-07 -330.52853 0 56360 -330.52853 -330.52853 1.2460109e-07 1.0252002e-07 1.7371593e-07 9.7567305e-08 -330.52853 0 Loop time of 0.466832 on 1 procs for 462 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528527767 -330.528533019 -330.528533019 Force two-norm initial, final = 0.0725201 2.77798e-10 Force max component initial, final = 0.0507145 2.15009e-10 Final line search alpha, max atom move = 1 2.15009e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41217 | 0.41217 | 0.41217 | 0.0 | 88.29 Neigh | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.21 Comm | 0.01114 | 0.01114 | 0.01114 | 0.0 | 2.39 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.04188 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 56360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56360 -330.52925 -330.52925 -2.7186411 39.951739 -40.68681 -7.4208531 -330.52925 0 56400 -330.52925 -330.52925 -0.033286387 -0.012499296 -0.077889077 -0.0094707889 -330.52925 0 56500 -330.52925 -330.52925 -0.54212186 -0.81988176 -0.585328 -0.22115582 -330.52925 0 56600 -330.52925 -330.52925 -0.38006652 -0.54633263 -0.29128089 -0.30258604 -330.52925 0 56700 -330.52925 -330.52925 -0.18106987 -0.22672852 -0.12395757 -0.19252353 -330.52925 0 56800 -330.52925 -330.52925 -0.00012261632 0.0038315936 0.0016482093 -0.0058476518 -330.52925 0 56900 -330.52925 -330.52925 -3.3808446e-05 0.0021930952 -0.0013303613 -0.00096415924 -330.52925 0 57000 -330.52925 -330.52925 2.2653589e-07 5.2280458e-06 -4.5167743e-07 -4.0967607e-06 -330.52925 0 57100 -330.52925 -330.52925 -1.2917819e-07 3.8023426e-07 -4.9782092e-07 -2.6994792e-07 -330.52925 0 57200 -330.52925 -330.52925 -1.6997623e-08 1.1780487e-07 -2.7725519e-08 -1.4107222e-07 -330.52925 0 57283 -330.52925 -330.52925 2.9815391e-09 1.6237057e-09 3.2845942e-09 4.0363173e-09 -330.52925 0 Loop time of 0.83855 on 1 procs for 923 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529250191 -330.529254569 -330.529254569 Force two-norm initial, final = 0.0712677 8.13811e-12 Force max component initial, final = 0.0503556 4.99553e-12 Final line search alpha, max atom move = 1 4.99553e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71875 | 0.71875 | 0.71875 | 0.0 | 85.71 Neigh | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.16 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 4.28 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.08158 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 57283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57283 -330.52943 -330.52943 -0.68672837 40.11906 -40.319667 -1.8595779 -330.52943 0 57300 -330.52944 -330.52944 3.7982211 3.913517 1.6440283 5.8371179 -330.52944 0 57400 -330.52944 -330.52944 -0.021267463 -0.066827298 0.025271537 -0.022246629 -330.52944 0 57500 -330.52944 -330.52944 0.057503988 0.029451021 0.040893982 0.10216696 -330.52944 0 57576 -330.52944 -330.52944 0.0017588434 0.0029144498 -0.00044408987 0.0028061703 -330.52944 0 Loop time of 0.195768 on 1 procs for 293 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529434129 -330.529438112 -330.529438112 Force two-norm initial, final = 0.0705075 8.16883e-06 Force max component initial, final = 0.0499011 3.60682e-06 Final line search alpha, max atom move = 1 3.60682e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17249 | 0.17249 | 0.17249 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054655 | 0.0054655 | 0.0054655 | 0.0 | 2.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.14 Other | | 0.0175 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 57576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57576 -330.52917 -330.52917 0.81838865 -38.002701 38.102472 2.3553943 -330.52917 0 57600 -330.52917 -330.52917 0.17071381 0.09585903 -0.067674145 0.48395655 -330.52917 0 57700 -330.52917 -330.52917 0.012826682 0.013630231 0.034428621 -0.0095788069 -330.52917 0 57800 -330.52917 -330.52917 0.029896674 0.022532719 0.04646705 0.020690251 -330.52917 0 57900 -330.52917 -330.52917 0.00015093242 8.1867611e-05 0.00041753844 -4.6608782e-05 -330.52917 0 58000 -330.52917 -330.52917 -7.0935755e-08 1.3392228e-06 6.8051935e-07 -2.2325494e-06 -330.52917 0 58100 -330.52917 -330.52917 -3.597802e-09 -4.7370327e-09 -3.6796999e-09 -2.3766732e-09 -330.52917 0 58140 -330.52917 -330.52917 2.0450097e-09 3.006267e-09 3.3334971e-10 2.7954124e-09 -330.52917 0 Loop time of 0.4085 on 1 procs for 564 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 = -330.529167949 -330.529171226 -330.529171226 Force two-norm initial, final = 0.0667276 6.50049e-12 Force max component initial, final = 0.047157 3.72086e-12 Final line search alpha, max atom move = 1 3.72086e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35752 | 0.35752 | 0.35752 | 0.0 | 87.52 Neigh | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.16 Comm | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.79 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.03828 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 58140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58140 -330.52837 -330.52837 2.2992192 -38.213188 38.367663 6.7431828 -330.52837 0 58200 -330.52838 -330.52838 -0.034474351 -0.68209398 0.32428733 0.25438359 -330.52838 0 58300 -330.52838 -330.52838 0.19792985 0.02712341 0.3190852 0.24758095 -330.52838 0 58400 -330.52838 -330.52838 -0.0060416628 0.074245648 0.017155264 -0.1095259 -330.52838 0 58500 -330.52838 -330.52838 -0.08501144 -0.11991045 -0.11240924 -0.022714629 -330.52838 0 58600 -330.52838 -330.52838 -4.572808e-06 -1.3393337e-05 5.2148445e-07 -8.4657155e-07 -330.52838 0 58655 -330.52838 -330.52838 1.2725346e-05 1.6909645e-05 9.0027646e-06 1.2263627e-05 -330.52838 0 Loop time of 0.384623 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528373348 -330.528377007 -330.528377007 Force two-norm initial, final = 0.0676256 2.82896e-08 Force max component initial, final = 0.0474852 2.09292e-08 Final line search alpha, max atom move = 1 2.09292e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33463 | 0.33463 | 0.33463 | 0.0 | 87.00 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.41 Comm | 0.011026 | 0.011026 | 0.011026 | 0.0 | 2.87 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.13 Other | | 0.03677 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 58655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58655 -330.52707 -330.52707 3.7199733 -38.346962 38.5629 10.943982 -330.52707 0 58700 -330.52708 -330.52708 0.5772826 0.59647981 0.49536122 0.64000677 -330.52708 0 58800 -330.52708 -330.52708 0.39131671 0.51122675 0.23781169 0.42491169 -330.52708 0 58826 -330.52708 -330.52708 -0.00015391188 -0.01337782 -0.017070534 0.029986618 -330.52708 0 Loop time of 0.130566 on 1 procs for 171 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 = -330.527074738 -330.527079135 -330.527079135 Force two-norm initial, final = 0.0688004 6.80548e-05 Force max component initial, final = 0.047727 3.71124e-05 Final line search alpha, max atom move = 1 3.71124e-05 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11241 | 0.11241 | 0.11241 | 0.0 | 86.10 Neigh | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 1.24 Comm | 0.0037963 | 0.0037963 | 0.0037963 | 0.0 | 2.91 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.14 Other | | 0.01252 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 58826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58826 -330.5253 -330.5253 5.0730628 -38.42352 38.671888 14.97082 -330.5253 0 58900 -330.5253 -330.5253 -0.3609083 -0.66474474 -0.38247284 -0.035507332 -330.5253 0 59000 -330.5253 -330.5253 -0.29219073 -0.25922649 -0.79020593 0.17286024 -330.5253 0 59100 -330.5253 -330.5253 -0.1012806 -0.23999874 -0.054501007 -0.0093420563 -330.5253 0 59200 -330.5253 -330.5253 0.021392467 0.15113634 -0.19982478 0.11286585 -330.5253 0 59300 -330.5253 -330.5253 7.3804426e-06 0.00012032942 4.2174489e-05 -0.00014036258 -330.5253 0 59380 -330.5253 -330.5253 9.588104e-09 2.9654772e-08 -5.0070269e-08 4.9179809e-08 -330.5253 0 Loop time of 0.406841 on 1 procs for 554 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 = -330.525297144 -330.525302611 -330.525302611 Force two-norm initial, final = 0.0701889 3.71356e-10 Force max component initial, final = 0.047862 9.17055e-11 Final line search alpha, max atom move = 1 9.17055e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35519 | 0.35519 | 0.35519 | 0.0 | 87.30 Neigh | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.16 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 2.85 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.13 Other | | 0.03879 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 59380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59380 -330.52307 -330.52307 6.3537423 -38.40259 38.743266 18.72055 -330.52307 0 59400 -330.52307 -330.52307 2.5642311 2.6284611 3.6418307 1.4224017 -330.52307 0 59500 -330.52307 -330.52307 0.35131063 0.33007576 0.20309195 0.52076417 -330.52307 0 59600 -330.52307 -330.52307 0.019114276 0.0089738186 0.015496307 0.032872703 -330.52307 0 59700 -330.52307 -330.52307 0.014556062 0.019940301 0.022281812 0.0014460723 -330.52307 0 59800 -330.52307 -330.52307 0.0029994836 0.0027521136 0.0030776922 0.003168645 -330.52307 0 59900 -330.52307 -330.52307 1.3241417e-06 4.3729316e-05 -3.2126101e-06 -3.6544281e-05 -330.52307 0 60000 -330.52307 -330.52307 1.3399359e-07 -1.9589122e-07 -3.6085812e-07 9.587301e-07 -330.52307 0 60047 -330.52307 -330.52307 -2.9523463e-08 -3.8637144e-07 -6.9055495e-08 3.6685654e-07 -330.52307 0 Loop time of 0.453248 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523066812 -330.523073512 -330.523073512 Force two-norm initial, final = 0.0716903 6.83788e-10 Force max component initial, final = 0.0479506 4.78223e-10 Final line search alpha, max atom move = 1 4.78223e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39815 | 0.39815 | 0.39815 | 0.0 | 87.84 Neigh | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.15 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 2.83 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.13 Other | | 0.04092 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 60047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60047 -330.52041 -330.52041 7.5591198 -38.328382 38.729241 22.2765 -330.52041 0 60100 -330.52042 -330.52042 -0.03221453 -0.575683 0.40105556 0.077983852 -330.52042 0 60200 -330.52042 -330.52042 0.09786843 0.04698672 0.18742788 0.059190686 -330.52042 0 60300 -330.52042 -330.52042 0.062049698 0.062220128 0.13012388 -0.0061949122 -330.52042 0 60400 -330.52042 -330.52042 0.013868038 -0.3374084 0.036614662 0.34239785 -330.52042 0 60463 -330.52042 -330.52042 0.0026951454 -0.00067870643 0.0026577422 0.0061064005 -330.52042 0 Loop time of 0.315579 on 1 procs for 416 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520410643 -330.520418791 -330.520418791 Force two-norm initial, final = 0.0732679 1.19895e-05 Force max component initial, final = 0.0479336 7.55755e-06 Final line search alpha, max atom move = 1 7.55755e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27247 | 0.27247 | 0.27247 | 0.0 | 86.34 Neigh | 0.0032098 | 0.0032098 | 0.0032098 | 0.0 | 1.02 Comm | 0.0093026 | 0.0093026 | 0.0093026 | 0.0 | 2.95 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.03013 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 60463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60463 -330.51736 -330.51736 8.7523123 -38.179413 38.699403 25.736947 -330.51736 0 60500 -330.51737 -330.51737 0.66079029 -0.18275683 0.85487522 1.3102525 -330.51737 0 60600 -330.51737 -330.51737 0.26573804 0.040895676 0.16245097 0.59386748 -330.51737 0 60700 -330.51737 -330.51737 0.060344529 0.18178983 -0.078621273 0.077865032 -330.51737 0 60800 -330.51737 -330.51737 0.098506985 0.23170229 0.094576897 -0.030758235 -330.51737 0 60900 -330.51737 -330.51737 0.0016404097 0.00056127611 0.0021249822 0.0022349706 -330.51737 0 61000 -330.51737 -330.51737 3.2393155e-08 4.5623477e-08 -1.6874852e-07 2.2030451e-07 -330.51737 0 61100 -330.51737 -330.51737 4.0468221e-08 5.2397416e-08 7.4055941e-09 6.1601655e-08 -330.51737 0 61170 -330.51737 -330.51737 1.960078e-09 1.1347453e-08 -1.2444707e-09 -4.2227482e-09 -330.51737 0 Loop time of 0.52426 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 = -330.517356144 -330.517365959 -330.517365959 Force two-norm initial, final = 0.0749667 1.62346e-11 Force max component initial, final = 0.047897 1.40453e-11 Final line search alpha, max atom move = 1 1.40453e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45736 | 0.45736 | 0.45736 | 0.0 | 87.24 Neigh | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.25 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 2.87 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.13 Other | | 0.04974 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 61170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61170 -330.51393 -330.51393 9.5036867 -38.027519 38.322513 28.216065 -330.51393 0 61200 -330.51394 -330.51394 0.21696556 0.1485033 -3.3620013 3.8643946 -330.51394 0 61300 -330.51394 -330.51394 0.19302158 0.17433041 0.12095223 0.28378208 -330.51394 0 61400 -330.51394 -330.51394 0.015948217 0.014485558 0.010659713 0.022699381 -330.51394 0 61500 -330.51394 -330.51394 0.02745203 0.024084405 0.031697974 0.026573709 -330.51394 0 61589 -330.51394 -330.51394 2.9088723e-05 3.0923237e-05 0.0004543078 -0.00039796487 -330.51394 0 Loop time of 0.283635 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.51393191 -330.513943034 -330.513943034 Force two-norm initial, final = 0.0759999 7.59373e-07 Force max component initial, final = 0.0474309 5.62267e-07 Final line search alpha, max atom move = 1 5.62267e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24701 | 0.24701 | 0.24701 | 0.0 | 87.09 Neigh | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 1.00 Comm | 0.0081358 | 0.0081358 | 0.0081358 | 0.0 | 2.87 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.12 Other | | 0.02526 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 61589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61589 -330.51017 -330.51017 10.210169 -37.807935 37.912095 30.526347 -330.51017 0 61600 -330.51018 -330.51018 -2.3366389 -12.388204 10.218264 -4.8399762 -330.51018 0 61700 -330.51018 -330.51018 -0.0054919298 -0.030430919 0.022922429 -0.008967299 -330.51018 0 61800 -330.51018 -330.51018 8.4369914e-05 0.0027194138 -0.0021105183 -0.00035578575 -330.51018 0 61900 -330.51018 -330.51018 7.9596831e-05 0.0011205982 -0.0007180719 -0.00016373581 -330.51018 0 62000 -330.51018 -330.51018 4.7435397e-07 -1.4940558e-07 4.8022744e-06 -3.2298069e-06 -330.51018 0 62076 -330.51018 -330.51018 7.8074573e-08 9.5320336e-08 7.2240967e-08 6.6662415e-08 -330.51018 0 Loop time of 0.385548 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510166967 -330.510179197 -330.510179197 Force two-norm initial, final = 0.0769691 1.69623e-10 Force max component initial, final = 0.0469234 1.17985e-10 Final line search alpha, max atom move = 1 1.17985e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33355 | 0.33355 | 0.33355 | 0.0 | 86.51 Neigh | 0.0021746 | 0.0021746 | 0.0021746 | 0.0 | 0.56 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 2.94 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.13 Other | | 0.03789 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 62076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62076 -330.50609 -330.50609 12.589405 -37.262365 38.805594 36.224984 -330.50609 0 62100 -330.5061 -330.5061 1.5953619 -3.5829677 2.2688301 6.1002234 -330.5061 0 62200 -330.5061 -330.5061 0.11630306 0.079552366 0.043199362 0.22615746 -330.5061 0 62300 -330.5061 -330.5061 0.47832877 0.1501405 0.55229622 0.73254959 -330.5061 0 62400 -330.5061 -330.5061 0.39843622 0.64564983 0.07034937 0.47930947 -330.5061 0 62500 -330.5061 -330.5061 0.079039712 0.11026429 0.083151372 0.043703476 -330.5061 0 62600 -330.5061 -330.5061 0.023255682 0.058635226 0.0287498 -0.017617982 -330.5061 0 62700 -330.5061 -330.5061 0.0067155229 -0.0036230285 -0.022347277 0.046116874 -330.5061 0 62800 -330.5061 -330.5061 0.0010293499 3.0796394e-05 -4.1529787e-05 0.003098783 -330.5061 0 62900 -330.5061 -330.5061 1.9702803e-05 -8.4482734e-06 8.9282409e-05 -2.1725727e-05 -330.5061 0 63000 -330.5061 -330.5061 2.3215896e-07 2.7349354e-06 1.4466147e-06 -3.4850732e-06 -330.5061 0 63092 -330.5061 -330.5061 6.1452547e-09 -4.5136019e-09 1.0511071e-10 2.2844255e-08 -330.5061 0 Loop time of 0.883095 on 1 procs for 1016 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 = -330.506086825 -330.506102617 -330.506102617 Force two-norm initial, final = 0.0812237 4.5494e-11 Force max component initial, final = 0.0480298 2.82739e-11 Final line search alpha, max atom move = 1 2.82739e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76331 | 0.76331 | 0.76331 | 0.0 | 86.44 Neigh | 0.0028696 | 0.0028696 | 0.0028696 | 0.0 | 0.32 Comm | 0.025973 | 0.025973 | 0.025973 | 0.0 | 2.94 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.13 Other | | 0.08955 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 63092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63092 -330.50172 -330.50172 14.95708 -36.675538 39.695325 41.851452 -330.50172 0 63100 -330.50173 -330.50173 -0.20633864 1.6412601 -1.9984486 -0.26182749 -330.50173 0 63200 -330.50174 -330.50174 -0.0078294879 0.16382271 -0.14290552 -0.044405654 -330.50174 0 63300 -330.50174 -330.50174 0.00038738302 8.450271e-06 0.00017422622 0.00097947257 -330.50174 0 63400 -330.50174 -330.50174 -2.3957529e-05 -1.7635878e-05 -2.4283968e-05 -2.9952742e-05 -330.50174 0 63500 -330.50174 -330.50174 -1.0693467e-08 -3.1342116e-07 2.6901451e-07 1.2326248e-08 -330.50174 0 63547 -330.50174 -330.50174 9.6987073e-09 1.8690577e-08 -6.9492991e-10 1.1100475e-08 -330.50174 0 Loop time of 0.380333 on 1 procs for 455 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 = -330.501717906 -330.501738169 -330.501738169 Force two-norm initial, final = 0.0858509 3.02427e-11 Force max component initial, final = 0.0518003 2.31353e-11 Final line search alpha, max atom move = 1 2.31353e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3271 | 0.3271 | 0.3271 | 0.0 | 86.00 Neigh | 0.0036008 | 0.0036008 | 0.0036008 | 0.0 | 0.95 Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 2.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.13 Other | | 0.03779 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 63547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63547 -330.49709 -330.49709 14.698763 -36.409328 38.543369 41.962248 -330.49709 0 63600 -330.49711 -330.49711 -0.23552385 -0.65784649 0.0793849 -0.12810995 -330.49711 0 63700 -330.49711 -330.49711 -0.59592513 -0.94566153 -0.46590139 -0.37621247 -330.49711 0 63800 -330.49711 -330.49711 -0.26404431 -0.40891056 -0.061797436 -0.32142494 -330.49711 0 63900 -330.49711 -330.49711 0.023827067 0.11938303 0.38988357 -0.4377854 -330.49711 0 64000 -330.49711 -330.49711 0.0001615618 -0.0016263703 0.00047335046 0.0016377052 -330.49711 0 64100 -330.49711 -330.49711 6.8390573e-06 3.8031543e-06 4.3981137e-06 1.2315904e-05 -330.49711 0 64200 -330.49711 -330.49711 3.0979679e-06 3.3809055e-06 3.4311021e-06 2.481896e-06 -330.49711 0 64300 -330.49711 -330.49711 -1.4988792e-07 2.6413891e-08 1.4974223e-07 -6.2581988e-07 -330.49711 0 64400 -330.49711 -330.49711 -9.3485257e-10 -4.95133e-10 -2.8380945e-09 5.2866977e-10 -330.49711 0 64406 -330.49711 -330.49711 -5.5557715e-09 -7.6630558e-09 -6.3606703e-09 -2.6435885e-09 -330.49711 0 Loop time of 0.708834 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 = -330.497091155 -330.49711258 -330.49711258 Force two-norm initial, final = 0.0849415 1.31922e-11 Force max component initial, final = 0.0519381 9.48551e-12 Final line search alpha, max atom move = 1 9.48551e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61365 | 0.61365 | 0.61365 | 0.0 | 86.57 Neigh | 0.0032794 | 0.0032794 | 0.0032794 | 0.0 | 0.46 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 2.92 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.13 Other | | 0.07009 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 64406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64406 -330.49224 -330.49224 13.888693 -36.105714 36.963574 40.80822 -330.49224 0 64500 -330.49226 -330.49226 0.079239429 -0.10233468 0.38596965 -0.045916686 -330.49226 0 64600 -330.49226 -330.49226 -0.29407629 -0.43578732 -0.091181068 -0.35526047 -330.49226 0 64700 -330.49226 -330.49226 0.32375486 0.31810235 0.25513927 0.39802296 -330.49226 0 64800 -330.49226 -330.49226 0.0090164463 0.011713533 0.006862782 0.0084730237 -330.49226 0 64900 -330.49226 -330.49226 0.0011244894 0.0015159877 0.0013628996 0.00049458085 -330.49226 0 64958 -330.49226 -330.49226 5.2300682e-07 -5.5044912e-06 -2.8629285e-06 9.9364401e-06 -330.49226 0 Loop time of 0.470434 on 1 procs for 552 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 = -330.492235583 -330.492255456 -330.492255456 Force two-norm initial, final = 0.0826387 1.83972e-08 Force max component initial, final = 0.0505104 1.22986e-08 Final line search alpha, max atom move = 1 1.22986e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40427 | 0.40427 | 0.40427 | 0.0 | 85.94 Neigh | 0.0051489 | 0.0051489 | 0.0051489 | 0.0 | 1.09 Comm | 0.01387 | 0.01387 | 0.01387 | 0.0 | 2.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.13 Other | | 0.04642 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 64958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64958 -330.48717 -330.48717 14.364516 -35.538213 36.401795 42.229965 -330.48717 0 65000 -330.48719 -330.48719 -0.78161331 -0.56668852 -0.99332142 -0.78482997 -330.48719 0 65100 -330.48719 -330.48719 -0.047378905 -0.2338325 0.049292609 0.042403173 -330.48719 0 65200 -330.48719 -330.48719 0.0033781874 -0.072227382 0.052546699 0.029815246 -330.48719 0 65300 -330.48719 -330.48719 0.0043064124 -0.01406278 0.01601392 0.010968097 -330.48719 0 65400 -330.48719 -330.48719 8.2721708e-06 7.940044e-06 7.4274226e-06 9.4490458e-06 -330.48719 0 65500 -330.48719 -330.48719 6.7795788e-09 6.14554e-08 6.1063035e-09 -4.7222967e-08 -330.48719 0 65568 -330.48719 -330.48719 2.1026276e-10 9.7152382e-10 1.9197972e-09 -2.2605328e-09 -330.48719 0 Loop time of 0.50327 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 = -330.48717383 -330.487194482 -330.487194482 Force two-norm initial, final = 0.083084 4.83479e-12 Force max component initial, final = 0.052271 2.79796e-12 Final line search alpha, max atom move = 1 2.79796e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43134 | 0.43134 | 0.43134 | 0.0 | 85.71 Neigh | 0.0068948 | 0.0068948 | 0.0068948 | 0.0 | 1.37 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.14 Other | | 0.04929 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65568 -330.48193 -330.48193 14.876991 -34.947471 35.886699 43.691743 -330.48193 0 65600 -330.48195 -330.48195 -1.3632427 -0.3899243 -3.1541863 -0.54561756 -330.48195 0 65700 -330.48196 -330.48196 -0.030310838 -0.0070011605 -0.079188736 -0.0047426184 -330.48196 0 65800 -330.48196 -330.48196 -0.018296858 -0.015970081 -0.010820837 -0.028099655 -330.48196 0 65900 -330.48196 -330.48196 -0.0067226456 -0.0087071974 -0.010682996 -0.00077774377 -330.48196 0 66000 -330.48196 -330.48196 -4.0336848e-05 -0.00057495746 0.00048010298 -2.6156055e-05 -330.48196 0 66003 -330.48196 -330.48196 3.6398344e-06 -4.0391708e-05 -5.4863603e-05 0.00010617481 -330.48196 0 Loop time of 0.34666 on 1 procs for 435 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 = -330.4819339 -330.481956136 -330.481956136 Force two-norm initial, final = 0.0836264 2.16021e-07 Force max component initial, final = 0.0540811 1.31419e-07 Final line search alpha, max atom move = 1 1.31419e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29755 | 0.29755 | 0.29755 | 0.0 | 85.83 Neigh | 0.0050139 | 0.0050139 | 0.0050139 | 0.0 | 1.45 Comm | 0.010165 | 0.010165 | 0.010165 | 0.0 | 2.93 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.15 Other | | 0.03334 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 66003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66003 -330.47654 -330.47654 14.838549 -34.410081 34.96028 43.965448 -330.47654 0 66100 -330.47657 -330.47657 -0.19760678 -0.049941731 0.060376797 -0.60325541 -330.47657 0 66200 -330.47657 -330.47657 -0.098826906 -0.01523494 -0.090251159 -0.19099462 -330.47657 0 66300 -330.47657 -330.47657 -0.13212515 -0.16770835 -0.067074806 -0.16159229 -330.47657 0 66400 -330.47657 -330.47657 -0.002520889 -0.034421576 0.04935474 -0.022495831 -330.47657 0 66500 -330.47657 -330.47657 -1.078291e-05 3.2289803e-05 -3.5271706e-06 -6.1111361e-05 -330.47657 0 66600 -330.47657 -330.47657 -1.2481233e-07 4.4771236e-07 -8.8713758e-08 -7.3343559e-07 -330.47657 0 66624 -330.47657 -330.47657 -3.6960641e-07 -3.2992868e-07 -6.4087041e-07 -1.3802013e-07 -330.47657 0 Loop time of 0.544011 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 = -330.476542987 -330.47656545 -330.47656545 Force two-norm initial, final = 0.0828597 9.70681e-10 Force max component initial, final = 0.0544207 7.9326e-10 Final line search alpha, max atom move = 1 7.9326e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4702 | 0.4702 | 0.4702 | 0.0 | 86.43 Neigh | 0.0019419 | 0.0019419 | 0.0019419 | 0.0 | 0.36 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 2.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.14 Other | | 0.05504 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 66624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66624 -330.47103 -330.47103 14.07102 -33.886826 33.474626 42.625261 -330.47103 0 66700 -330.47105 -330.47105 0.015162465 2.6397941 -0.86866646 -1.7256402 -330.47105 0 66800 -330.47105 -330.47105 0.00093198242 -0.021740731 0.028436772 -0.0039000946 -330.47105 0 66900 -330.47105 -330.47105 -0.0015365504 0.015801485 -0.014007437 -0.0064036986 -330.47105 0 67000 -330.47105 -330.47105 0.00024512795 0.00015224628 0.00031038638 0.00027275119 -330.47105 0 67100 -330.47105 -330.47105 2.2263241e-08 2.2598526e-08 1.8730659e-08 2.5460536e-08 -330.47105 0 67168 -330.47105 -330.47105 -4.4386545e-09 -4.5877559e-09 -4.7032824e-09 -4.0249252e-09 -330.47105 0 Loop time of 0.474386 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471027076 -330.471048439 -330.471048439 Force two-norm initial, final = 0.0804072 1.02458e-11 Force max component initial, final = 0.0527626 5.82175e-12 Final line search alpha, max atom move = 1 5.82175e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40507 | 0.40507 | 0.40507 | 0.0 | 85.39 Neigh | 0.0057392 | 0.0057392 | 0.0057392 | 0.0 | 1.21 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 3.02 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.15 Other | | 0.04843 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 67168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67168 -330.46541 -330.46541 13.80367 -33.210354 32.392743 42.228622 -330.46541 0 67200 -330.46543 -330.46543 1.5934777 1.6889094 3.7687865 -0.6772628 -330.46543 0 67300 -330.46543 -330.46543 0.45784962 1.15773 0.28185162 -0.0660327 -330.46543 0 67400 -330.46543 -330.46543 0.12987465 0.0020914477 0.21898936 0.16854315 -330.46543 0 67404 -330.46543 -330.46543 0.042810328 0.053190873 0.022012576 0.053227533 -330.46543 0 Loop time of 0.181567 on 1 procs for 236 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 = -330.465410332 -330.465431114 -330.465431114 Force two-norm initial, final = 0.078971 0.000136261 Force max component initial, final = 0.0522724 6.5886e-05 Final line search alpha, max atom move = 1 6.5886e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15374 | 0.15374 | 0.15374 | 0.0 | 84.68 Neigh | 0.0051594 | 0.0051594 | 0.0051594 | 0.0 | 2.84 Comm | 0.0054889 | 0.0054889 | 0.0054889 | 0.0 | 3.02 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.13 Other | | 0.01689 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 67404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67404 -330.45971 -330.45971 15.088349 -32.230302 32.530595 44.964753 -330.45971 0 67500 -330.45974 -330.45974 -0.12203923 -0.45786721 0.087216632 0.0045328888 -330.45974 0 67600 -330.45974 -330.45974 -0.028081224 -0.049085672 0.027029819 -0.062187818 -330.45974 0 67700 -330.45974 -330.45974 -0.01070679 -0.018006215 -0.0021039766 -0.012010177 -330.45974 0 67800 -330.45974 -330.45974 -0.00054653325 -0.00054946441 -0.00056311148 -0.00052702385 -330.45974 0 67900 -330.45974 -330.45974 -1.5720908e-07 1.5397985e-07 -3.3500887e-08 -5.9210621e-07 -330.45974 0 68000 -330.45974 -330.45974 1.8128812e-08 2.9582758e-08 1.3495069e-08 1.130861e-08 -330.45974 0 68001 -330.45974 -330.45974 -2.3448859e-09 2.640941e-09 -1.7578601e-09 -7.9177387e-09 -330.45974 0 Loop time of 0.496773 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 = -330.459714145 -330.459736914 -330.459736914 Force two-norm initial, final = 0.0808862 1.23145e-11 Force max component initial, final = 0.0556601 9.80085e-12 Final line search alpha, max atom move = 1 9.80085e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42913 | 0.42913 | 0.42913 | 0.0 | 86.38 Neigh | 0.0032744 | 0.0032744 | 0.0032744 | 0.0 | 0.66 Comm | 0.014519 | 0.014519 | 0.014519 | 0.0 | 2.92 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.14 Other | | 0.04907 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 68001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68001 -330.45396 -330.45396 16.350452 -31.279404 32.678723 47.652035 -330.45396 0 68100 -330.45399 -330.45399 -0.092829756 -0.11903751 -0.038403568 -0.12104819 -330.45399 0 68200 -330.45399 -330.45399 -0.0085553669 -0.0061574444 0.0053736382 -0.024882294 -330.45399 0 68300 -330.45399 -330.45399 -0.018580703 -0.0092130327 -0.073466959 0.026937882 -330.45399 0 68348 -330.45399 -330.45399 -0.013932547 -0.0088133865 0.0096396928 -0.042623948 -330.45399 0 Loop time of 0.291337 on 1 procs for 347 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.453961838 -330.453986255 -330.453986255 Force two-norm initial, final = 0.0829158 5.59693e-05 Force max component initial, final = 0.0589875 5.27622e-05 Final line search alpha, max atom move = 1 5.27622e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24864 | 0.24864 | 0.24864 | 0.0 | 85.34 Neigh | 0.004827 | 0.004827 | 0.004827 | 0.0 | 1.66 Comm | 0.0087805 | 0.0087805 | 0.0087805 | 0.0 | 3.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.13 Other | | 0.02867 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 68348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68348 -330.44817 -330.44817 17.166631 -30.262769 32.490062 49.2726 -330.44817 0 68400 -330.4482 -330.4482 -0.62066245 -2.2050215 -2.6070624 2.9500965 -330.4482 0 68500 -330.4482 -330.4482 0.00045412436 0.0042253656 0.0041169492 -0.0069799417 -330.4482 0 68600 -330.4482 -330.4482 0.00018547518 0.00031694979 0.00024668497 -7.2092084e-06 -330.4482 0 68676 -330.4482 -330.4482 2.1646113e-07 -9.6860445e-06 3.745727e-06 6.5897009e-06 -330.4482 0 Loop time of 0.274447 on 1 procs for 328 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 = -330.448173545 -330.448199449 -330.448199449 Force two-norm initial, final = 0.0837969 1.54024e-08 Force max component initial, final = 0.0609945 1.19911e-08 Final line search alpha, max atom move = 1 1.19911e-08 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23255 | 0.23255 | 0.23255 | 0.0 | 84.73 Neigh | 0.0060987 | 0.0060987 | 0.0060987 | 0.0 | 2.22 Comm | 0.0082705 | 0.0082705 | 0.0082705 | 0.0 | 3.01 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.13 Other | | 0.0271 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 68676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68676 -330.44237 -330.44237 17.315769 -29.208948 31.736431 49.419825 -330.44237 0 68700 -330.44239 -330.44239 1.3122682 2.1759082 -0.011226235 1.7721227 -330.44239 0 68800 -330.4424 -330.4424 -0.027600714 -0.092532689 0.011052711 -0.0013221653 -330.4424 0 68900 -330.4424 -330.4424 -0.023296278 -0.013812792 -0.01277667 -0.043299371 -330.4424 0 69000 -330.4424 -330.4424 -0.055183739 -0.092452622 -0.03260283 -0.040495766 -330.4424 0 69100 -330.4424 -330.4424 0.0058701535 0.0075769796 0.0074158654 0.0026176154 -330.4424 0 69147 -330.4424 -330.4424 -5.1163278e-06 0.00027918537 -0.00016778466 -0.00012674969 -330.4424 0 Loop time of 0.377771 on 1 procs for 471 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 = -330.442370607 -330.442396653 -330.442396653 Force two-norm initial, final = 0.0829283 4.35678e-07 Force max component initial, final = 0.0611778 3.4563e-07 Final line search alpha, max atom move = 1 3.4563e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32648 | 0.32648 | 0.32648 | 0.0 | 86.42 Neigh | 0.0027208 | 0.0027208 | 0.0027208 | 0.0 | 0.72 Comm | 0.010995 | 0.010995 | 0.010995 | 0.0 | 2.91 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.14 Other | | 0.03696 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 69147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69147 -330.43657 -330.43657 17.14492 -28.091802 30.749403 48.77716 -330.43657 0 69200 -330.4366 -330.4366 -0.37895152 0.95540359 -0.82138699 -1.2708711 -330.4366 0 69300 -330.4366 -330.4366 -0.35105563 -0.48630193 -0.70050545 0.13364051 -330.4366 0 69400 -330.4366 -330.4366 -0.19920497 -0.27759608 -0.19961824 -0.12040059 -330.4366 0 69500 -330.4366 -330.4366 0.15746863 0.30091356 0.84570868 -0.67421635 -330.4366 0 69513 -330.4366 -330.4366 -0.014354665 0.0018289346 -0.020100018 -0.024792912 -330.4366 0 Loop time of 0.299051 on 1 procs for 366 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 = -330.436572785 -330.436598087 -330.436598087 Force two-norm initial, final = 0.0811287 6.81163e-05 Force max component initial, final = 0.0603833 3.06915e-05 Final line search alpha, max atom move = 1 3.06915e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25711 | 0.25711 | 0.25711 | 0.0 | 85.97 Neigh | 0.0034251 | 0.0034251 | 0.0034251 | 0.0 | 1.15 Comm | 0.0088663 | 0.0088663 | 0.0088663 | 0.0 | 2.96 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.13 Other | | 0.0292 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 69513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69513 -330.4308 -330.4308 17.096871 -26.855458 29.846912 48.299158 -330.4308 0 69600 -330.43082 -330.43082 0.63595163 0.5549755 0.53013505 0.82274432 -330.43082 0 69700 -330.43082 -330.43082 -0.041451571 -0.10378473 -0.21612124 0.19555126 -330.43082 0 69800 -330.43082 -330.43082 0.010466328 0.026234413 0.17737734 -0.17221277 -330.43082 0 69900 -330.43082 -330.43082 0.0060836551 0.041890955 -0.010699844 -0.012940145 -330.43082 0 69971 -330.43082 -330.43082 -0.00025432048 -0.001383139 -0.00011480488 0.00073498239 -330.43082 0 Loop time of 0.350188 on 1 procs for 458 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 = -330.430798779 -330.430823483 -330.430823483 Force two-norm initial, final = 0.0794929 2.19918e-06 Force max component initial, final = 0.0597925 1.71237e-06 Final line search alpha, max atom move = 1 1.71237e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30254 | 0.30254 | 0.30254 | 0.0 | 86.39 Neigh | 0.0035012 | 0.0035012 | 0.0035012 | 0.0 | 1.00 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 2.91 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.13 Other | | 0.03344 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 69971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69971 -330.42507 -330.42507 17.086174 -25.509626 28.984425 47.783722 -330.42507 0 70000 -330.42509 -330.42509 4.6053611 5.82419 -0.097837416 8.0897308 -330.42509 0 70100 -330.42509 -330.42509 -0.028480039 -0.035220392 -0.02396412 -0.026255605 -330.42509 0 70200 -330.42509 -330.42509 -0.00053081079 -0.00045876284 -0.0004964228 -0.00063724673 -330.42509 0 70300 -330.42509 -330.42509 -8.4935035e-06 2.5052016e-05 -2.8841633e-05 -2.1690893e-05 -330.42509 0 70400 -330.42509 -330.42509 1.1445558e-08 1.5773936e-08 7.1389472e-09 1.1423791e-08 -330.42509 0 70427 -330.42509 -330.42509 2.7349474e-08 2.7771984e-08 2.557694e-08 2.8699499e-08 -330.42509 0 Loop time of 0.361471 on 1 procs for 456 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4250678 -330.425091894 -330.425091894 Force two-norm initial, final = 0.0778048 6.11006e-11 Force max component initial, final = 0.0591554 3.55288e-11 Final line search alpha, max atom move = 1 3.55288e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31074 | 0.31074 | 0.31074 | 0.0 | 85.97 Neigh | 0.0048738 | 0.0048738 | 0.0048738 | 0.0 | 1.35 Comm | 0.010656 | 0.010656 | 0.010656 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.13 Other | | 0.03463 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 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 : 70427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70427 -330.4194 -330.4194 17.061551 -24.038905 28.091945 47.131613 -330.4194 0 70500 -330.41942 -330.41942 1.3990981 -0.93882794 0.75213361 4.3839886 -330.41942 0 70600 -330.41942 -330.41942 0.61609192 0.11187418 0.39839156 1.33801 -330.41942 0 70700 -330.41942 -330.41942 0.11657369 -0.053958825 0.12998017 0.27369972 -330.41942 0 70800 -330.41942 -330.41942 0.00017582954 0.0026188853 0.00081583478 -0.0029072315 -330.41942 0 70878 -330.41942 -330.41942 -1.3097003e-05 9.3721268e-05 -8.8106891e-05 -4.4905385e-05 -330.41942 0 Loop time of 0.37088 on 1 procs for 451 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 = -330.419398419 -330.419421803 -330.419421803 Force two-norm initial, final = 0.0759185 2.23971e-07 Force max component initial, final = 0.0583491 1.16033e-07 Final line search alpha, max atom move = 1 1.16033e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31797 | 0.31797 | 0.31797 | 0.0 | 85.73 Neigh | 0.0051782 | 0.0051782 | 0.0051782 | 0.0 | 1.40 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.97 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.03615 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 70878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70878 -330.41381 -330.41381 17.065718 -22.440582 27.208791 46.428945 -330.41381 0 70900 -330.41383 -330.41383 -0.083965794 0.07563096 -0.64175795 0.31422961 -330.41383 0 71000 -330.41383 -330.41383 0.085400846 -0.022987599 0.18113569 0.098054443 -330.41383 0 71100 -330.41383 -330.41383 -0.0024201205 -0.00057146761 -0.0014403238 -0.0052485701 -330.41383 0 71152 -330.41383 -330.41383 -5.2982204e-05 2.5976152e-05 2.5715924e-05 -0.00021063869 -330.41383 0 Loop time of 0.243653 on 1 procs for 274 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413808691 -330.413831239 -330.413831239 Force two-norm initial, final = 0.0739483 3.08585e-07 Force max component initial, final = 0.0574801 2.60771e-07 Final line search alpha, max atom move = 1 2.60771e-07 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20773 | 0.20773 | 0.20773 | 0.0 | 85.26 Neigh | 0.0030811 | 0.0030811 | 0.0030811 | 0.0 | 1.26 Comm | 0.0073807 | 0.0073807 | 0.0073807 | 0.0 | 3.03 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.14 Other | | 0.02507 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 71152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71152 -330.40832 -330.40832 17.088183 -20.712804 26.324912 45.652442 -330.40832 0 71200 -330.40834 -330.40834 -0.13458561 -0.064058115 -0.20474938 -0.13494933 -330.40834 0 71287 -330.40834 -330.40834 -0.02734318 -0.05103762 -0.02392506 -0.0070668595 -330.40834 0 Loop time of 0.125752 on 1 procs for 135 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 = -330.408316112 -330.408337817 -330.408337817 Force two-norm initial, final = 0.0718711 7.42295e-05 Force max component initial, final = 0.0565197 6.31899e-05 Final line search alpha, max atom move = 1 6.31899e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10354 | 0.10354 | 0.10354 | 0.0 | 82.34 Neigh | 0.0058663 | 0.0058663 | 0.0058663 | 0.0 | 4.66 Comm | 0.003902 | 0.003902 | 0.003902 | 0.0 | 3.10 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.13 Other | | 0.01226 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 71287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71287 -330.40294 -330.40294 17.09954 -18.906929 25.412937 44.792612 -330.40294 0 71300 -330.40296 -330.40296 -1.4919626 -0.77137865 -1.845844 -1.8586652 -330.40296 0 71400 -330.40296 -330.40296 0.018911199 0.057058117 0.023297159 -0.023621678 -330.40296 0 71500 -330.40296 -330.40296 0.0020046106 0.0016071478 0.0028236002 0.0015830838 -330.40296 0 71600 -330.40296 -330.40296 0.00018370599 0.00040762753 0.00014252955 9.6089562e-07 -330.40296 0 71700 -330.40296 -330.40296 1.5479504e-07 -1.0857415e-07 6.7723426e-07 -1.0427498e-07 -330.40296 0 71800 -330.40296 -330.40296 1.1750813e-08 2.3086663e-08 -6.5467273e-09 1.8712503e-08 -330.40296 0 71812 -330.40296 -330.40296 -3.9964077e-09 -4.8625897e-09 -1.0414692e-09 -6.085164e-09 -330.40296 0 Loop time of 0.442636 on 1 procs for 525 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402937904 -330.402958737 -330.402958737 Force two-norm initial, final = 0.0696919 1.00885e-11 Force max component initial, final = 0.0554561 7.53371e-12 Final line search alpha, max atom move = 1 7.53371e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3801 | 0.3801 | 0.3801 | 0.0 | 85.87 Neigh | 0.0048234 | 0.0048234 | 0.0048234 | 0.0 | 1.09 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 2.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.13 Other | | 0.04382 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 71812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71812 -330.39769 -330.39769 17.117569 -16.878556 24.494126 43.737137 -330.39769 0 71900 -330.39771 -330.39771 -0.49904183 -0.73924604 -0.27614341 -0.48173604 -330.39771 0 72000 -330.39771 -330.39771 -0.16693235 -0.25695963 -0.059132806 -0.18470461 -330.39771 0 72100 -330.39771 -330.39771 -0.07984971 -0.12024387 -0.044754169 -0.074551091 -330.39771 0 72200 -330.39771 -330.39771 0.00058993197 0.0026824152 -0.00064830407 -0.00026431524 -330.39771 0 72300 -330.39771 -330.39771 5.9585683e-05 0.00020933271 0.00011947636 -0.00015005202 -330.39771 0 72400 -330.39771 -330.39771 -5.2694078e-08 -1.0488722e-07 -1.6149527e-08 -3.7045488e-08 -330.39771 0 72497 -330.39771 -330.39771 7.5123121e-09 6.58627e-09 9.1030132e-09 6.8476531e-09 -330.39771 0 Loop time of 0.56552 on 1 procs for 685 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 = -330.397690984 -330.397710811 -330.397710811 Force two-norm initial, final = 0.0672509 1.64228e-11 Force max component initial, final = 0.0541503 1.12703e-11 Final line search alpha, max atom move = 1 1.12703e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48704 | 0.48704 | 0.48704 | 0.0 | 86.12 Neigh | 0.0051911 | 0.0051911 | 0.0051911 | 0.0 | 0.92 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 2.94 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.13 Other | | 0.05584 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 72497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72497 -330.39259 -330.39259 17.101158 -14.7889 23.530644 42.561731 -330.39259 0 72500 -330.39259 -330.39259 14.241496 11.635438 10.39368 20.695369 -330.39259 0 72600 -330.39261 -330.39261 0.18374301 0.34121151 0.055185539 0.154832 -330.39261 0 72700 -330.39261 -330.39261 0.20548585 0.11059446 0.55027801 -0.044414915 -330.39261 0 72800 -330.39261 -330.39261 0.050280832 -0.013605996 0.071317295 0.093131196 -330.39261 0 72900 -330.39261 -330.39261 -0.0015092384 -0.0010191821 -0.0017616256 -0.0017469075 -330.39261 0 73000 -330.39261 -330.39261 -1.5158115e-05 -0.00027515599 -7.2331101e-05 0.00030201275 -330.39261 0 73100 -330.39261 -330.39261 4.0865249e-07 4.0967004e-07 4.4083462e-07 3.754528e-07 -330.39261 0 73137 -330.39261 -330.39261 1.2192946e-06 1.7363812e-06 7.7209167e-07 1.1494107e-06 -330.39261 0 Loop time of 0.522303 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 = -330.392591737 -330.392610481 -330.392610481 Force two-norm initial, final = 0.0646853 2.75297e-09 Force max component initial, final = 0.0526959 2.14991e-09 Final line search alpha, max atom move = 1 2.14991e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 86.57 Neigh | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 0.50 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.05149 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 73137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73137 -330.38766 -330.38766 17.070307 -12.615426 22.547057 41.279288 -330.38766 0 73200 -330.38767 -330.38767 0.89485769 1.1898188 1.5233962 -0.02864199 -330.38767 0 73300 -330.38767 -330.38767 0.030988099 -0.23342997 0.02357803 0.30281623 -330.38767 0 73400 -330.38767 -330.38767 0.072136943 0.091515841 0.073415392 0.051479597 -330.38767 0 73500 -330.38767 -330.38767 0.022668894 0.050783264 0.035747294 -0.018523875 -330.38767 0 73600 -330.38767 -330.38767 4.0153369e-06 4.5249459e-05 -3.2315461e-05 -8.8798636e-07 -330.38767 0 73700 -330.38767 -330.38767 8.7932309e-10 1.3215672e-08 -8.4031657e-09 -2.1745372e-09 -330.38767 0 73786 -330.38767 -330.38767 2.1596967e-09 1.02845e-08 -1.8133998e-10 -3.6240704e-09 -330.38767 0 Loop time of 0.562723 on 1 procs for 649 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 = -330.387656162 -330.387673775 -330.387673775 Force two-norm initial, final = 0.0620241 1.41257e-11 Force max component initial, final = 0.0511089 1.2734e-11 Final line search alpha, max atom move = 1 1.2734e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48376 | 0.48376 | 0.48376 | 0.0 | 85.97 Neigh | 0.0043852 | 0.0043852 | 0.0043852 | 0.0 | 0.78 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.13 Other | | 0.05705 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 73786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73786 -330.3829 -330.3829 17.015619 -10.392511 21.543949 39.895419 -330.3829 0 73800 -330.38291 -330.38291 4.705582 7.8172359 1.8645115 4.4349987 -330.38291 0 73900 -330.38292 -330.38292 0.72691297 0.61701007 0.65924547 0.90448338 -330.38292 0 74000 -330.38292 -330.38292 0.4365033 0.30635441 0.73246339 0.27069209 -330.38292 0 74100 -330.38292 -330.38292 0.11812429 0.017162038 0.23674503 0.10046581 -330.38292 0 74199 -330.38292 -330.38292 0.0049257512 0.003067509 0.0063301442 0.0053796005 -330.38292 0 Loop time of 0.327459 on 1 procs for 413 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 = -330.382899836 -330.382916279 -330.382916279 Force two-norm initial, final = 0.0592972 1.5991e-05 Force max component initial, final = 0.0493963 7.8377e-06 Final line search alpha, max atom move = 1 7.8377e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28192 | 0.28192 | 0.28192 | 0.0 | 86.09 Neigh | 0.0035946 | 0.0035946 | 0.0035946 | 0.0 | 1.10 Comm | 0.0096104 | 0.0096104 | 0.0096104 | 0.0 | 2.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03185 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 74199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74199 -330.37834 -330.37834 16.931957 -8.1494181 20.527343 38.417944 -330.37834 0 74200 -330.37834 -330.37834 -14.561963 -27.309304 -11.293586 -5.0829983 -330.37834 0 74300 -330.37835 -330.37835 0.041868745 0.23086256 -0.22193007 0.11667375 -330.37835 0 74400 -330.37835 -330.37835 -0.069310552 -0.05698687 -0.079448175 -0.071496612 -330.37835 0 74500 -330.37835 -330.37835 -0.0061717122 -0.0016764716 -0.016526127 -0.00031253788 -330.37835 0 74580 -330.37835 -330.37835 0.0092840681 0.0094468461 0.0090297813 0.0093755768 -330.37835 0 Loop time of 0.315021 on 1 procs for 381 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 = -330.378337817 -330.378353074 -330.378353074 Force two-norm initial, final = 0.056537 1.99315e-05 Force max component initial, final = 0.0475678 1.16971e-05 Final line search alpha, max atom move = 1 1.16971e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26955 | 0.26955 | 0.26955 | 0.0 | 85.57 Neigh | 0.0046279 | 0.0046279 | 0.0046279 | 0.0 | 1.47 Comm | 0.0092545 | 0.0092545 | 0.0092545 | 0.0 | 2.94 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.14 Other | | 0.03105 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 74580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74580 -330.37398 -330.37398 16.799381 -5.9280539 19.486071 36.840127 -330.37398 0 74600 -330.374 -330.374 -2.0790522 -3.7689178 -0.89810532 -1.5701336 -330.374 0 74700 -330.374 -330.374 1.2031874 2.8073359 0.12487935 0.67734705 -330.374 0 74800 -330.374 -330.374 0.026023577 0.051851518 0.15672919 -0.13050998 -330.374 0 74813 -330.374 -330.374 0.0066641325 0.10441866 -0.057460991 -0.026965267 -330.374 0 Loop time of 0.202534 on 1 procs for 233 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 = -330.373984591 -330.373998622 -330.373998622 Force two-norm initial, final = 0.0537473 0.000156731 Force max component initial, final = 0.0456149 0.000129293 Final line search alpha, max atom move = 1 0.000129293 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17123 | 0.17123 | 0.17123 | 0.0 | 84.54 Neigh | 0.0048501 | 0.0048501 | 0.0048501 | 0.0 | 2.39 Comm | 0.0060983 | 0.0060983 | 0.0060983 | 0.0 | 3.01 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.14 Other | | 0.02002 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 74813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74813 -330.36985 -330.36985 16.590783 -3.7001904 18.35234 35.120199 -330.36985 0 74900 -330.36987 -330.36987 -0.079517598 0.58334894 0.14451978 -0.96642151 -330.36987 0 75000 -330.36987 -330.36987 0.011310727 -0.059342235 0.012084447 0.08118997 -330.36987 0 75100 -330.36987 -330.36987 -0.00059494696 -0.025218438 -0.01299802 0.036431616 -330.36987 0 75200 -330.36987 -330.36987 0.00051581261 0.0094792182 -0.0046664806 -0.0032652997 -330.36987 0 75300 -330.36987 -330.36987 2.4421458e-07 2.416932e-06 1.3565405e-06 -3.0408288e-06 -330.36987 0 75400 -330.36987 -330.36987 -5.6661714e-09 -2.4379992e-08 -3.3906267e-09 1.0772104e-08 -330.36987 0 75468 -330.36987 -330.36987 1.7007622e-08 -9.7914453e-10 3.1862328e-08 2.0139682e-08 -330.36987 0 Loop time of 0.516391 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369853911 -330.369866691 -330.369866691 Force two-norm initial, final = 0.0508528 4.67392e-11 Force max component initial, final = 0.043486 3.94526e-11 Final line search alpha, max atom move = 1 3.94526e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44817 | 0.44817 | 0.44817 | 0.0 | 86.79 Neigh | 0.0026107 | 0.0026107 | 0.0026107 | 0.0 | 0.51 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 2.90 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.13 Other | | 0.04987 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75468 -330.36596 -330.36596 16.292106 -1.8028856 17.318142 33.361062 -330.36596 0 75500 -330.36597 -330.36597 1.5957488 0.54645278 2.377011 1.8637825 -330.36597 0 75600 -330.36597 -330.36597 -0.042455874 -0.020922651 -0.059223984 -0.047220987 -330.36597 0 75700 -330.36597 -330.36597 -0.088721712 -0.12435945 -0.088731262 -0.053074421 -330.36597 0 75800 -330.36597 -330.36597 -0.0095159695 -0.0020176916 -0.020495998 -0.0060342192 -330.36597 0 75900 -330.36597 -330.36597 3.3304313e-06 3.5041898e-05 2.4561937e-05 -4.9612541e-05 -330.36597 0 75902 -330.36597 -330.36597 0.00026324635 0.00020934397 0.00030616519 0.0002742299 -330.36597 0 Loop time of 0.346607 on 1 procs for 434 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 = -330.365958679 -330.365970247 -330.365970247 Force two-norm initial, final = 0.0481079 5.72187e-07 Force max component initial, final = 0.0413085 3.79106e-07 Final line search alpha, max atom move = 1 3.79106e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30001 | 0.30001 | 0.30001 | 0.0 | 86.56 Neigh | 0.0028186 | 0.0028186 | 0.0028186 | 0.0 | 0.81 Comm | 0.0099571 | 0.0099571 | 0.0099571 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.14 Other | | 0.03323 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75902 -330.36231 -330.36231 15.895751 0.020854823 16.199268 31.46713 -330.36231 0 76000 -330.36232 -330.36232 -0.078218302 -0.21844063 0.13323815 -0.14945243 -330.36232 0 76100 -330.36232 -330.36232 -0.025866227 -0.12287138 0.01235731 0.032915385 -330.36232 0 76200 -330.36232 -330.36232 -0.0084606416 0.0020593498 -0.017874549 -0.0095667255 -330.36232 0 76300 -330.36232 -330.36232 -0.00018208429 0.00025891843 9.5965569e-05 -0.00090113688 -330.36232 0 76400 -330.36232 -330.36232 2.0590466e-08 3.3373169e-08 2.6569591e-08 1.8286391e-09 -330.36232 0 76428 -330.36232 -330.36232 7.9128127e-09 4.7683203e-08 -2.2062833e-08 -1.881932e-09 -330.36232 0 Loop time of 0.415064 on 1 procs for 526 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362311005 -330.362321339 -330.362321339 Force two-norm initial, final = 0.0452642 6.88546e-11 Force max component initial, final = 0.038964 5.90447e-11 Final line search alpha, max atom move = 1 5.90447e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35839 | 0.35839 | 0.35839 | 0.0 | 86.35 Neigh | 0.003459 | 0.003459 | 0.003459 | 0.0 | 0.83 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 2.92 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.14 Other | | 0.04043 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 10 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 : 76428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76428 -330.35892 -330.35892 15.379997 1.6225181 15.051652 29.46582 -330.35892 0 76500 -330.35893 -330.35893 0.23326725 0.36294287 0.057557917 0.27930097 -330.35893 0 76600 -330.35893 -330.35893 0.050122641 0.13784055 -0.045443133 0.057970505 -330.35893 0 76700 -330.35893 -330.35893 0.0018224799 0.00057490467 0.0025472621 0.0023452728 -330.35893 0 76800 -330.35893 -330.35893 0.00060753863 0.00018507244 0.0010488026 0.00058874084 -330.35893 0 76853 -330.35893 -330.35893 2.0926755e-08 3.6388961e-08 1.7113954e-08 9.2773519e-09 -330.35893 0 Loop time of 0.327397 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358921872 -330.358930983 -330.358930983 Force two-norm initial, final = 0.0423798 9.9706e-11 Force max component initial, final = 0.0364865 4.506e-11 Final line search alpha, max atom move = 1 4.506e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28208 | 0.28208 | 0.28208 | 0.0 | 86.16 Neigh | 0.0036967 | 0.0036967 | 0.0036967 | 0.0 | 1.13 Comm | 0.009685 | 0.009685 | 0.009685 | 0.0 | 2.96 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.13 Other | | 0.03142 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76853 -330.3558 -330.3558 14.730344 2.9627103 13.873985 27.354336 -330.3558 0 76900 -330.35581 -330.35581 0.027761652 -0.21913776 -0.0016569319 0.30407964 -330.35581 0 77000 -330.35581 -330.35581 0.15785177 0.13021694 0.22231822 0.12102014 -330.35581 0 77100 -330.35581 -330.35581 0.020355443 -0.026246549 -0.010763924 0.098076802 -330.35581 0 77200 -330.35581 -330.35581 0.012482031 -0.019739779 0.061281186 -0.0040953154 -330.35581 0 77300 -330.35581 -330.35581 0.012650989 0.012283701 0.015592817 0.010076449 -330.35581 0 77400 -330.35581 -330.35581 0.00069221707 -0.00020080317 0.00032848184 0.0019489725 -330.35581 0 77500 -330.35581 -330.35581 4.5841593e-07 1.005234e-06 -7.8063483e-07 1.1506486e-06 -330.35581 0 77600 -330.35581 -330.35581 -2.2203431e-08 -1.1626806e-08 -4.0695459e-09 -5.0913941e-08 -330.35581 0 77660 -330.35581 -330.35581 5.3184308e-10 -7.1761418e-09 1.7583029e-09 7.0133681e-09 -330.35581 0 Loop time of 0.691514 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355801157 -330.355809065 -330.355809065 Force two-norm initial, final = 0.0394272 2.87247e-11 Force max component initial, final = 0.0338724 8.88623e-12 Final line search alpha, max atom move = 1 8.88623e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59592 | 0.59592 | 0.59592 | 0.0 | 86.18 Neigh | 0.0029254 | 0.0029254 | 0.0029254 | 0.0 | 0.42 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.99 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.14 Other | | 0.07089 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 77660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77660 -330.35296 -330.35296 13.936145 4.009679 12.665357 25.133397 -330.35296 0 77700 -330.35296 -330.35296 -2.37469 -5.8433761 -0.60004776 -0.68064616 -330.35296 0 77800 -330.35296 -330.35296 -0.019845228 -0.025248326 -0.0083113406 -0.025976018 -330.35296 0 77900 -330.35296 -330.35296 -0.015949877 -0.02158109 -0.017326606 -0.0089419344 -330.35296 0 78000 -330.35296 -330.35296 -0.0017105776 -0.0018233388 -1.0233377e-05 -0.0032981607 -330.35296 0 78100 -330.35296 -330.35296 -2.61785e-08 -9.6050917e-09 -5.0262668e-08 -1.8667742e-08 -330.35296 0 78160 -330.35296 -330.35296 -6.0683755e-09 5.5716805e-09 -1.1170748e-08 -1.2606059e-08 -330.35296 0 Loop time of 0.413713 on 1 procs for 500 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 = -330.352957542 -330.35296428 -330.35296428 Force two-norm initial, final = 0.0363769 2.94208e-11 Force max component initial, final = 0.0311227 1.56101e-11 Final line search alpha, max atom move = 1 1.56101e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35376 | 0.35376 | 0.35376 | 0.0 | 85.51 Neigh | 0.0056663 | 0.0056663 | 0.0056663 | 0.0 | 1.37 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 3.01 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.14 Other | | 0.04116 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 78160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78160 -330.3504 -330.3504 12.99092 4.7420919 11.425448 22.805221 -330.3504 0 78200 -330.3504 -330.3504 -0.3242188 -0.80791109 -0.1717228 0.0069774807 -330.3504 0 78300 -330.3504 -330.3504 0.026858464 0.053349806 0.010829174 0.016396411 -330.3504 0 78400 -330.3504 -330.3504 0.0010730006 0.0069436219 0.0018382978 -0.0055629181 -330.3504 0 78500 -330.3504 -330.3504 9.5718594e-05 0.00010640131 0.00011625327 6.4501198e-05 -330.3504 0 78600 -330.3504 -330.3504 -5.2154672e-08 -5.6777888e-08 -5.1192074e-08 -4.8494053e-08 -330.3504 0 78633 -330.3504 -330.3504 3.7377597e-09 4.6110792e-10 9.9362578e-10 9.7585455e-09 -330.3504 0 Loop time of 0.390901 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 = -330.350398492 -330.350404106 -330.350404106 Force two-norm initial, final = 0.0331993 2.11641e-11 Force max component initial, final = 0.0282401 1.20842e-11 Final line search alpha, max atom move = 1 1.20842e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33617 | 0.33617 | 0.33617 | 0.0 | 86.00 Neigh | 0.0047331 | 0.0047331 | 0.0047331 | 0.0 | 1.21 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 2.93 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.03 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.13 Other | | 0.03796 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 78633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78633 -330.34813 -330.34813 11.892714 5.1488924 10.15496 20.374289 -330.34813 0 78700 -330.34813 -330.34813 0.23390942 0.22488284 -0.23921713 0.71606254 -330.34813 0 78800 -330.34813 -330.34813 0.18368215 0.046848672 0.3220689 0.18212887 -330.34813 0 78900 -330.34813 -330.34813 0.074940156 0.0091565282 0.083432968 0.13223097 -330.34813 0 79000 -330.34813 -330.34813 -0.018402594 -0.015083114 -0.017357287 -0.022767382 -330.34813 0 79100 -330.34813 -330.34813 -2.4466512e-05 3.5455674e-06 -3.6488601e-05 -4.0456503e-05 -330.34813 0 79102 -330.34813 -330.34813 -2.3793382e-05 -1.6377392e-05 -3.0260494e-05 -2.4742261e-05 -330.34813 0 Loop time of 0.365422 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 = -330.348130266 -330.34813482 -330.34813482 Force two-norm initial, final = 0.0298686 1.29924e-07 Force max component initial, final = 0.0252301 3.74731e-08 Final line search alpha, max atom move = 1 3.74731e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31317 | 0.31317 | 0.31317 | 0.0 | 85.70 Neigh | 0.0058639 | 0.0058639 | 0.0058639 | 0.0 | 1.60 Comm | 0.010783 | 0.010783 | 0.010783 | 0.0 | 2.95 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03505 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 79102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79102 -330.34616 -330.34616 10.644363 5.2323949 8.8547335 17.845961 -330.34616 0 79200 -330.34616 -330.34616 -0.12511467 -0.1206605 -0.057808154 -0.19687537 -330.34616 0 79300 -330.34616 -330.34616 -0.052670471 -0.087702483 -0.067717638 -0.0025912931 -330.34616 0 79368 -330.34616 -330.34616 -0.027243489 0.023440159 -0.05834314 -0.046827485 -330.34616 0 Loop time of 0.21787 on 1 procs for 266 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 = -330.346157977 -330.346161549 -330.346161549 Force two-norm initial, final = 0.0263654 0.000100726 Force max component initial, final = 0.0220995 7.22499e-05 Final line search alpha, max atom move = 1 7.22499e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18617 | 0.18617 | 0.18617 | 0.0 | 85.45 Neigh | 0.0037341 | 0.0037341 | 0.0037341 | 0.0 | 1.71 Comm | 0.0064805 | 0.0064805 | 0.0064805 | 0.0 | 2.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.14 Other | | 0.02116 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 79368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79368 -330.34449 -330.34449 9.2287152 5.0306423 7.46985 15.185653 -330.34449 0 79400 -330.34449 -330.34449 -0.10927985 -1.8661513 -0.39198099 1.9302928 -330.34449 0 79500 -330.34449 -330.34449 0.19874605 0.081113231 0.21473581 0.30038912 -330.34449 0 79600 -330.34449 -330.34449 -0.0024624421 -0.0064987605 0.0133745 -0.014263066 -330.34449 0 79700 -330.34449 -330.34449 -0.0098103338 -0.0083107118 -0.009570606 -0.011549683 -330.34449 0 79732 -330.34449 -330.34449 0.00011761823 0.00057180868 -0.00040042751 0.00018147353 -330.34449 0 Loop time of 0.285656 on 1 procs for 364 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 = -330.344485649 -330.344488367 -330.344488367 Force two-norm initial, final = 0.0226181 9.71814e-07 Force max component initial, final = 0.0188053 7.08109e-07 Final line search alpha, max atom move = 1 7.08109e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24611 | 0.24611 | 0.24611 | 0.0 | 86.16 Neigh | 0.002892 | 0.002892 | 0.002892 | 0.0 | 1.01 Comm | 0.0083776 | 0.0083776 | 0.0083776 | 0.0 | 2.93 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.12 Other | | 0.02787 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 79732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79732 -330.34312 -330.34312 7.7395051 4.5003869 6.1765503 12.541578 -330.34312 0 79800 -330.34312 -330.34312 0.60676523 0.42257902 0.62170168 0.77601498 -330.34312 0 79900 -330.34312 -330.34312 0.18326272 0.10704945 0.1952858 0.2474529 -330.34312 0 80000 -330.34312 -330.34312 0.14675558 -0.024096098 0.28743072 0.17693211 -330.34312 0 80100 -330.34312 -330.34312 0.17870156 0.12933438 0.15194833 0.25482197 -330.34312 0 80200 -330.34312 -330.34312 5.7536749e-05 -2.1560546e-05 -0.00024627689 0.00044044768 -330.34312 0 80300 -330.34312 -330.34312 -5.7634844e-08 -6.6260182e-07 -1.2042755e-06 1.6939728e-06 -330.34312 0 80351 -330.34312 -330.34312 2.0791798e-07 1.2196031e-07 2.6691468e-07 2.3487895e-07 -330.34312 0 Loop time of 0.503757 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 = -330.343116472 -330.343118398 -330.343118398 Force two-norm initial, final = 0.0188343 4.96217e-10 Force max component initial, final = 0.0155311 3.30543e-10 Final line search alpha, max atom move = 1 3.30543e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43515 | 0.43515 | 0.43515 | 0.0 | 86.38 Neigh | 0.002584 | 0.002584 | 0.002584 | 0.0 | 0.51 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 2.92 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.05054 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 80351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80351 -330.34205 -330.34205 6.1140306 3.7473229 4.8058565 9.7889124 -330.34205 0 80400 -330.34205 -330.34205 0.5048239 0.42187715 0.47376199 0.61883256 -330.34205 0 80500 -330.34205 -330.34205 0.002583682 0.0026696834 0.0027235904 0.0023577723 -330.34205 0 80596 -330.34205 -330.34205 0.00032428415 0.00041254887 0.00021180969 0.00034849388 -330.34205 0 Loop time of 0.218509 on 1 procs for 245 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 = -330.342052662 -330.342053955 -330.342053955 Force two-norm initial, final = 0.0148315 7.25609e-07 Force max component initial, final = 0.0121224 5.10894e-07 Final line search alpha, max atom move = 1 5.10894e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18735 | 0.18735 | 0.18735 | 0.0 | 85.74 Neigh | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.83 Comm | 0.0066097 | 0.0066097 | 0.0066097 | 0.0 | 3.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.13 Other | | 0.0224 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 80596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80596 -330.3413 -330.3413 4.400958 2.7959269 3.4192505 6.9876965 -330.3413 0 80600 -330.3413 -330.3413 -1.3309531 -5.8613846 -7.6452631 9.5137883 -330.3413 0 80700 -330.3413 -330.3413 -0.15920099 -0.42321449 -0.18080959 0.12642111 -330.3413 0 80800 -330.3413 -330.3413 -0.057101562 -0.052630829 -0.082400738 -0.03627312 -330.3413 0 80900 -330.3413 -330.3413 -0.014187257 -0.014141664 -0.011331063 -0.017089043 -330.3413 0 81000 -330.3413 -330.3413 -0.00010047017 0.00012040076 -0.00043675195 1.4940696e-05 -330.3413 0 81100 -330.3413 -330.3413 -8.8717901e-08 -4.4477527e-08 -7.719345e-08 -1.4448273e-07 -330.3413 0 81162 -330.3413 -330.3413 -7.9847906e-08 -1.0243306e-07 6.5909357e-09 -1.4370159e-07 -330.3413 0 Loop time of 0.465449 on 1 procs for 566 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 = -330.341295856 -330.341296664 -330.341296664 Force two-norm initial, final = 0.0107156 2.20988e-10 Force max component initial, final = 0.00865348 1.77959e-10 Final line search alpha, max atom move = 1 1.77959e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40278 | 0.40278 | 0.40278 | 0.0 | 86.54 Neigh | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.43 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 2.93 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.13 Other | | 0.04631 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 81162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81162 -330.34085 -330.34085 2.6203475 1.6948397 2.0202414 4.1459613 -330.34085 0 81200 -330.34085 -330.34085 0.0057921132 0.012961628 0.0061814504 -0.0017667388 -330.34085 0 81300 -330.34085 -330.34085 -0.0010863349 -0.00010949667 -0.0019526475 -0.0011968604 -330.34085 0 81400 -330.34085 -330.34085 -0.0019131178 -0.0040756205 -0.0054141362 0.0037504032 -330.34085 0 81500 -330.34085 -330.34085 -0.0025263132 -0.0023895114 -0.0020147443 -0.003174684 -330.34085 0 81573 -330.34085 -330.34085 3.2989092e-07 -1.3767034e-05 1.9403123e-05 -4.6464162e-06 -330.34085 0 Loop time of 0.353548 on 1 procs for 411 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 = -330.340847095 -330.340847576 -330.340847576 Force two-norm initial, final = 0.00655654 4.56125e-08 Force max component initial, final = 0.00513433 2.40288e-08 Final line search alpha, max atom move = 1 2.40288e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30645 | 0.30645 | 0.30645 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 2.95 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.14 Other | | 0.03609 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 81573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81573 -330.34071 -330.34071 0.80149288 0.50484442 0.61558109 1.2840531 -330.34071 0 81600 -330.34071 -330.34071 0.63864176 0.72916415 1.1270218 0.059739384 -330.34071 0 81655 -330.34071 -330.34071 0.04221846 0.038504525 0.043628108 0.044522748 -330.34071 0 Loop time of 0.071619 on 1 procs for 82 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 = -330.340706946 -330.340707265 -330.340707265 Force two-norm initial, final = 0.00273442 9.84661e-05 Force max component initial, final = 0.00159017 5.51368e-05 Final line search alpha, max atom move = 1 5.51368e-05 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062126 | 0.062126 | 0.062126 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 2.91 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.03 Modify | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.14 Other | | 0.007285 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 81655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81655 -330.34088 -330.34088 -0.98662698 -0.6741191 -0.74692854 -1.5388333 -330.34088 0 81700 -330.34088 -330.34088 0.03950185 -0.014687295 0.016439683 0.11675316 -330.34088 0 81800 -330.34088 -330.34088 0.043548319 0.030506954 0.035409411 0.064728592 -330.34088 0 81900 -330.34088 -330.34088 0.027170737 0.037892401 0.024017849 0.019601961 -330.34088 0 82000 -330.34088 -330.34088 0.0014746948 0.0027002689 0.002542191 -0.00081837572 -330.34088 0 82100 -330.34088 -330.34088 7.4804444e-07 6.4608017e-07 8.7487974e-07 7.2317341e-07 -330.34088 0 82101 -330.34088 -330.34088 -4.2287567e-07 -7.1817301e-07 -1.0015182e-07 -4.5030217e-07 -330.34088 0 Loop time of 0.370574 on 1 procs for 446 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340875557 -330.340875895 -330.340875895 Force two-norm initial, final = 0.00304586 1.56922e-09 Force max component initial, final = 0.00190569 8.89383e-10 Final line search alpha, max atom move = 1 8.89383e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32228 | 0.32228 | 0.32228 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 2.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.13 Other | | 0.03698 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 82101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82101 -330.34135 -330.34135 -2.8409444 -1.8945623 -2.1920371 -4.4362339 -330.34135 0 82200 -330.34135 -330.34135 -0.0049320811 -0.056769182 -0.0053718842 0.047344823 -330.34135 0 82272 -330.34135 -330.34135 -0.0012450824 -0.0045193926 -0.0011667635 0.0019509088 -330.34135 0 Loop time of 0.134906 on 1 procs for 171 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 = -330.341352718 -330.341353229 -330.341353229 Force two-norm initial, final = 0.00702849 9.48758e-06 Force max component initial, final = 0.00549382 5.59679e-06 Final line search alpha, max atom move = 1 5.59679e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11748 | 0.11748 | 0.11748 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039573 | 0.0039573 | 0.0039573 | 0.0 | 2.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.13 Other | | 0.01327 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 82272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82272 -330.34214 -330.34214 -4.607873 -2.9829247 -3.5849774 -7.2557169 -330.34214 0 82300 -330.34214 -330.34214 0.3755509 0.62479699 0.76745398 -0.26559827 -330.34214 0 82400 -330.34214 -330.34214 -0.17479344 -0.2590303 0.070227297 -0.33557732 -330.34214 0 82500 -330.34214 -330.34214 -0.03283886 0.0035109753 -0.13843602 0.036408468 -330.34214 0 82600 -330.34214 -330.34214 0.064982568 0.062720987 0.030010654 0.10221606 -330.34214 0 82700 -330.34214 -330.34214 -0.0002592548 -0.00042507948 -0.00033822522 -1.4459708e-05 -330.34214 0 82782 -330.34214 -330.34214 -7.3390846e-09 -1.3150312e-08 -1.2796847e-08 3.9299057e-09 -330.34214 0 Loop time of 0.426864 on 1 procs for 510 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 = -330.342137758 -330.342138611 -330.342138611 Force two-norm initial, final = 0.0111677 4.05083e-11 Force max component initial, final = 0.00898543 1.62852e-11 Final line search alpha, max atom move = 1 1.62852e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36948 | 0.36948 | 0.36948 | 0.0 | 86.56 Neigh | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.34 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 2.94 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.14 Other | | 0.04269 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 82782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82782 -330.34323 -330.34323 -6.2993514 -3.9066346 -4.9607869 -10.030633 -330.34323 0 82800 -330.34323 -330.34323 0.13639044 -1.571131 1.3041155 0.67618682 -330.34323 0 82900 -330.34323 -330.34323 -0.21624368 0.049304555 0.031960753 -0.72999635 -330.34323 0 83000 -330.34323 -330.34323 0.093180567 0.13896239 0.08881693 0.051762384 -330.34323 0 83100 -330.34323 -330.34323 0.008078347 -0.069698438 0.0362036 0.057729879 -330.34323 0 83200 -330.34323 -330.34323 6.7506767e-06 -0.00010494827 6.8967963e-05 5.6232335e-05 -330.34323 0 83300 -330.34323 -330.34323 9.4313872e-09 1.8177506e-09 2.2170394e-08 4.306017e-09 -330.34323 0 83311 -330.34323 -330.34323 2.4869303e-08 -6.3190393e-09 4.6210874e-08 3.4716076e-08 -330.34323 0 Loop time of 0.420704 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 = -330.343229541 -330.343230899 -330.343230899 Force two-norm initial, final = 0.0152408 7.31433e-11 Force max component initial, final = 0.0124218 5.72265e-11 Final line search alpha, max atom move = 1 5.72265e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36442 | 0.36442 | 0.36442 | 0.0 | 86.62 Neigh | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.34 Comm | 0.012343 | 0.012343 | 0.012343 | 0.0 | 2.93 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.13 Other | | 0.04182 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 83311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83311 -330.34463 -330.34463 -7.8954348 -4.6272948 -6.3180904 -12.740919 -330.34463 0 83400 -330.34463 -330.34463 -0.038993935 -0.45506305 0.81759925 -0.47951801 -330.34463 0 83500 -330.34463 -330.34463 -0.045430555 0.1359983 -0.05138629 -0.22090368 -330.34463 0 83600 -330.34463 -330.34463 -0.015412032 -0.10128094 -0.074360316 0.12940516 -330.34463 0 83700 -330.34463 -330.34463 0.0042516106 -0.0043738728 0.016675381 0.00045332342 -330.34463 0 83800 -330.34463 -330.34463 0.00013042252 8.6807443e-05 0.00016982756 0.00013463257 -330.34463 0 83900 -330.34463 -330.34463 -5.4158591e-08 -4.2853619e-07 -7.1451316e-08 3.3751173e-07 -330.34463 0 83959 -330.34463 -330.34463 -2.1968664e-09 -1.8940095e-09 -2.4638233e-09 -2.2327664e-09 -330.34463 0 Loop time of 0.557616 on 1 procs for 648 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 = -330.344626358 -330.344628361 -330.344628361 Force two-norm initial, final = 0.0191787 5.43748e-12 Force max component initial, final = 0.0157781 3.05112e-12 Final line search alpha, max atom move = 1 3.05112e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48137 | 0.48137 | 0.48137 | 0.0 | 86.33 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.35 Comm | 0.016435 | 0.016435 | 0.016435 | 0.0 | 2.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.14 Other | | 0.05697 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 83959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83959 -330.34633 -330.34633 -9.3774008 -5.0978881 -7.6528144 -15.3815 -330.34633 0 84000 -330.34633 -330.34633 0.32786551 -0.11726079 0.29045816 0.81039917 -330.34633 0 84100 -330.34633 -330.34633 0.35263278 0.7524573 -0.11741491 0.42285596 -330.34633 0 84200 -330.34633 -330.34633 0.073905069 0.10156569 0.16590196 -0.045752453 -330.34633 0 84300 -330.34633 -330.34633 0.021648779 -0.028824128 0.036076037 0.057694428 -330.34633 0 84357 -330.34633 -330.34633 -0.0023425653 -0.013621782 0.011153906 -0.00455982 -330.34633 0 Loop time of 0.319369 on 1 procs for 398 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346325777 -330.346328553 -330.346328553 Force two-norm initial, final = 0.022954 2.35381e-05 Force max component initial, final = 0.019048 1.68687e-05 Final line search alpha, max atom move = 1 1.68687e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27622 | 0.27622 | 0.27622 | 0.0 | 86.49 Neigh | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.50 Comm | 0.0093334 | 0.0093334 | 0.0093334 | 0.0 | 2.92 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.13 Other | | 0.03176 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 84357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84357 -330.34832 -330.34832 -10.729098 -5.2965928 -8.949193 -17.941507 -330.34832 0 84400 -330.34833 -330.34833 -1.4196568 -0.49513675 -0.32602849 -3.4378052 -330.34833 0 84500 -330.34833 -330.34833 0.028358333 0.13488884 -0.030439797 -0.01937404 -330.34833 0 84600 -330.34833 -330.34833 -0.0007620107 0.014419688 0.0091413292 -0.025847049 -330.34833 0 84660 -330.34833 -330.34833 0.0086270004 0.014307068 -0.0033237185 0.014897651 -330.34833 0 Loop time of 0.25367 on 1 procs for 303 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 = -330.348324533 -330.348328194 -330.348328194 Force two-norm initial, final = 0.0265486 2.62095e-05 Force max component initial, final = 0.022218 1.84486e-05 Final line search alpha, max atom move = 1 1.84486e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21912 | 0.21912 | 0.21912 | 0.0 | 86.38 Neigh | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.38 Comm | 0.0074146 | 0.0074146 | 0.0074146 | 0.0 | 2.92 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.15 Other | | 0.02572 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84660 -330.35062 -330.35062 -11.923293 -5.1431507 -10.242211 -20.384518 -330.35062 0 84700 -330.35062 -330.35062 -0.68663542 -2.3262553 -0.45320773 0.71955678 -330.35062 0 84800 -330.35062 -330.35062 -0.024760926 -0.022789997 0.023526955 -0.075019738 -330.35062 0 84900 -330.35062 -330.35062 -0.015798208 -0.028650224 -0.0061104199 -0.01263398 -330.35062 0 85000 -330.35062 -330.35062 -0.0029423526 -0.0085954242 0.0019566748 -0.0021883083 -330.35062 0 85100 -330.35062 -330.35062 -1.649976e-06 3.0312513e-05 -2.6628681e-05 -8.6337604e-06 -330.35062 0 85200 -330.35062 -330.35062 -9.5647652e-09 -2.3265946e-08 3.5334417e-08 -4.0762767e-08 -330.35062 0 85206 -330.35062 -330.35062 -9.4033259e-09 -6.76054e-09 -2.1039162e-08 -4.1027565e-10 -330.35062 0 Loop time of 0.441709 on 1 procs for 546 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 = -330.350618403 -330.35062304 -330.35062304 Force two-norm initial, final = 0.029934 2.79316e-11 Force max component initial, final = 0.0252431 2.60534e-11 Final line search alpha, max atom move = 1 2.60534e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38226 | 0.38226 | 0.38226 | 0.0 | 86.54 Neigh | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.40 Comm | 0.013003 | 0.013003 | 0.013003 | 0.0 | 2.94 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.14 Other | | 0.04395 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 85206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85206 -330.3532 -330.3532 -12.984161 -4.708457 -11.485671 -22.758354 -330.3532 0 85300 -330.35321 -330.35321 0.0032724815 -0.38474543 0.83238452 -0.43782165 -330.35321 0 85400 -330.35321 -330.35321 -0.50654808 -0.27930136 -0.66410426 -0.57623863 -330.35321 0 85500 -330.35321 -330.35321 -0.0042945942 0.14442787 -0.098231743 -0.059079913 -330.35321 0 85600 -330.35321 -330.35321 -0.0014088129 0.0074504007 0.0065136635 -0.018190503 -330.35321 0 85633 -330.35321 -330.35321 0.00022344847 0.00024541529 0.00055998021 -0.00013505009 -330.35321 0 Loop time of 0.36529 on 1 procs for 427 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 = -330.353202079 -330.35320777 -330.35320777 Force two-norm initial, final = 0.0331799 2.8521e-06 Force max component initial, final = 0.0281824 7.9272e-07 Final line search alpha, max atom move = 1 7.9272e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31338 | 0.31338 | 0.31338 | 0.0 | 85.79 Neigh | 0.0036671 | 0.0036671 | 0.0036671 | 0.0 | 1.00 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 2.98 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.13 Other | | 0.03682 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 85633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85633 -330.35607 -330.35607 -13.880945 -3.9354427 -12.699211 -25.008182 -330.35607 0 85700 -330.35608 -330.35608 -0.2177604 -0.53815478 -0.017538342 -0.097588068 -330.35608 0 85800 -330.35608 -330.35608 -0.03582189 -0.058030256 -0.016337575 -0.033097839 -330.35608 0 85900 -330.35608 -330.35608 -0.01770001 -0.0057275975 -0.024630195 -0.022742236 -330.35608 0 86000 -330.35608 -330.35608 1.2270845e-05 -0.0063746492 -0.0065067767 0.012918239 -330.35608 0 86003 -330.35608 -330.35608 -1.826965e-05 0.0032307683 -0.0039611102 0.00067553292 -330.35608 0 Loop time of 0.314116 on 1 procs for 370 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 = -330.356069101 -330.356075901 -330.356075901 Force two-norm initial, final = 0.0362497 6.43213e-06 Force max component initial, final = 0.030968 4.90504e-06 Final line search alpha, max atom move = 1 4.90504e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2692 | 0.2692 | 0.2692 | 0.0 | 85.70 Neigh | 0.0035534 | 0.0035534 | 0.0035534 | 0.0 | 1.13 Comm | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 2.96 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.14 Other | | 0.03155 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 86003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86003 -330.35921 -330.35921 -14.625845 -2.8474373 -13.885062 -27.145035 -330.35921 0 86100 -330.35922 -330.35922 -0.097186931 -0.055795759 -0.0031676874 -0.23259735 -330.35922 0 86145 -330.35922 -330.35922 -0.021214324 -0.018525153 -0.030967237 -0.014150581 -330.35922 0 Loop time of 0.118221 on 1 procs for 142 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 = -330.359211788 -330.35921974 -330.35921974 Force two-norm initial, final = 0.039191 5.58775e-05 Force max component initial, final = 0.0336137 3.83461e-05 Final line search alpha, max atom move = 1 3.83461e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10111 | 0.10111 | 0.10111 | 0.0 | 85.53 Neigh | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 1.73 Comm | 0.0034347 | 0.0034347 | 0.0034347 | 0.0 | 2.91 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.14 Other | | 0.01144 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 86145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86145 -330.36262 -330.36262 -15.245909 -1.4952484 -15.060426 -29.182053 -330.36262 0 86200 -330.36263 -330.36263 0.66325995 -1.0012755 -1.0301679 4.0212233 -330.36263 0 86300 -330.36263 -330.36263 -0.13819346 -0.13191669 -0.13124102 -0.15142266 -330.36263 0 86400 -330.36263 -330.36263 -0.058337127 -0.04742786 -0.049665742 -0.07791778 -330.36263 0 86500 -330.36263 -330.36263 0.008366235 0.019135311 -0.0019336103 0.0078970046 -330.36263 0 86600 -330.36263 -330.36263 -0.0006596677 -0.00073605599 -0.00082093385 -0.00042201328 -330.36263 0 86700 -330.36263 -330.36263 4.5381648e-07 -1.302053e-05 5.0310316e-06 9.3509481e-06 -330.36263 0 86800 -330.36263 -330.36263 -5.1909681e-09 1.1332963e-08 -3.3718029e-08 6.8121617e-09 -330.36263 0 86863 -330.36263 -330.36263 3.6399268e-09 6.8098515e-09 -2.7646641e-09 6.8745929e-09 -330.36263 0 Loop time of 0.594276 on 1 procs for 718 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362621211 -330.362630381 -330.362630381 Force two-norm initial, final = 0.0420644 1.93878e-11 Force max component initial, final = 0.0361356 8.5127e-12 Final line search alpha, max atom move = 1 8.5127e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51398 | 0.51398 | 0.51398 | 0.0 | 86.49 Neigh | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.39 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.14 Other | | 0.05949 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 86863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86863 -330.36629 -330.36629 -15.690221 0.15425598 -16.147087 -31.077833 -330.36629 0 86900 -330.3663 -330.3663 0.93095538 -2.0741049 1.0402951 3.8266759 -330.3663 0 87000 -330.3663 -330.3663 -0.0034021591 0.019279827 0.012095778 -0.041582082 -330.3663 0 87100 -330.3663 -330.3663 0.001061391 0.0012955416 0.0010088353 0.00087979602 -330.3663 0 87200 -330.3663 -330.3663 3.6476626e-05 3.8503597e-05 2.7810856e-05 4.3115423e-05 -330.3663 0 87214 -330.3663 -330.3663 2.2977302e-05 2.2027353e-05 1.5385435e-05 3.1519116e-05 -330.3663 0 Loop time of 0.297307 on 1 procs for 351 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 = -330.366287395 -330.366297724 -330.366297724 Force two-norm initial, final = 0.0448012 6.57918e-08 Force max component initial, final = 0.0384825 3.90291e-08 Final line search alpha, max atom move = 1 3.90291e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2565 | 0.2565 | 0.2565 | 0.0 | 86.27 Neigh | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.34 Comm | 0.0088825 | 0.0088825 | 0.0088825 | 0.0 | 2.99 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.15 Other | | 0.0304 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 87214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87214 -330.3702 -330.3702 -16.036208 2.001843 -17.234823 -32.875645 -330.3702 0 87300 -330.37021 -330.37021 -0.67996358 -0.21809656 -1.1721526 -0.64964154 -330.37021 0 87400 -330.37021 -330.37021 0.11714399 0.18236308 0.20505556 -0.035986668 -330.37021 0 87435 -330.37021 -330.37021 -0.013632364 0.0035524119 -0.065381758 0.020932253 -330.37021 0 Loop time of 0.202437 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 = -330.370199024 -330.370210552 -330.370210552 Force two-norm initial, final = 0.0475313 0.000104419 Force max component initial, final = 0.0407081 8.09575e-05 Final line search alpha, max atom move = 1 8.09575e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17271 | 0.17271 | 0.17271 | 0.0 | 85.32 Neigh | 0.002774 | 0.002774 | 0.002774 | 0.0 | 1.37 Comm | 0.0060754 | 0.0060754 | 0.0060754 | 0.0 | 3.00 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.14 Other | | 0.02056 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 87435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87435 -330.37434 -330.37434 -16.291793 4.0249362 -18.359299 -34.541017 -330.37434 0 87500 -330.37436 -330.37436 0.062735111 0.44360317 -0.1615777 -0.093820132 -330.37436 0 87600 -330.37436 -330.37436 -0.29534928 -0.38615464 -0.41368349 -0.086209723 -330.37436 0 87700 -330.37436 -330.37436 0.12039372 0.06080633 0.087876348 0.21249849 -330.37436 0 87800 -330.37436 -330.37436 0.0098074906 0.0042786451 0.010980902 0.014162924 -330.37436 0 87900 -330.37436 -330.37436 -9.1538805e-05 -0.00051102585 0.00013005571 0.00010635372 -330.37436 0 88000 -330.37436 -330.37436 -3.7894597e-07 -4.1237014e-07 -1.1009056e-07 -6.1437721e-07 -330.37436 0 88100 -330.37436 -330.37436 -1.0535715e-07 -6.5403733e-08 -2.1316042e-07 -3.75073e-08 -330.37436 0 88122 -330.37436 -330.37436 -2.7991872e-10 7.7968271e-10 -4.4638386e-09 2.8443998e-09 -330.37436 0 Loop time of 0.583511 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374343837 -330.374356638 -330.374356638 Force two-norm initial, final = 0.050253 7.90644e-12 Force max component initial, final = 0.0427695 5.52717e-12 Final line search alpha, max atom move = 1 5.52717e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50428 | 0.50428 | 0.50428 | 0.0 | 86.42 Neigh | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.31 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.14 Other | | 0.0593 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 88122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88122 -330.37871 -330.37871 -16.435336 6.1669564 -19.328332 -36.144633 -330.37871 0 88200 -330.37872 -330.37872 0.1295411 1.1943597 0.35477037 -1.1605068 -330.37872 0 88300 -330.37872 -330.37872 0.12032724 0.21498603 0.40554277 -0.25954709 -330.37872 0 88400 -330.37872 -330.37872 0.036788206 0.071722953 0.057379229 -0.018737563 -330.37872 0 88419 -330.37872 -330.37872 -0.00054671132 0.014855299 0.034865445 -0.051360877 -330.37872 0 Loop time of 0.235535 on 1 procs for 297 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378708919 -330.378722834 -330.378722834 Force two-norm initial, final = 0.0529302 8.9933e-05 Force max component initial, final = 0.0447544 6.35957e-05 Final line search alpha, max atom move = 1 6.35957e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20183 | 0.20183 | 0.20183 | 0.0 | 85.69 Neigh | 0.0036585 | 0.0036585 | 0.0036585 | 0.0 | 1.55 Comm | 0.0069005 | 0.0069005 | 0.0069005 | 0.0 | 2.93 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.14 Other | | 0.02278 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 88419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88419 -330.38328 -330.38328 -16.524932 8.4020339 -20.303349 -37.67348 -330.38328 0 88500 -330.3833 -330.3833 -1.1089124 -1.4000678 0.019950436 -1.9466197 -330.3833 0 88600 -330.3833 -330.3833 0.79964308 0.6802705 0.81562674 0.90303199 -330.3833 0 88700 -330.3833 -330.3833 -0.084365453 -0.0059600267 -0.14971397 -0.097422364 -330.3833 0 88800 -330.3833 -330.3833 2.2709032e-05 0.00035218051 -0.0007929636 0.00050891018 -330.3833 0 88900 -330.3833 -330.3833 -2.0116941e-05 5.7263252e-05 -0.00015405716 3.6443086e-05 -330.3833 0 88913 -330.3833 -330.3833 9.3256547e-06 9.8456573e-06 9.3589401e-06 8.7723668e-06 -330.3833 0 Loop time of 0.397649 on 1 procs for 494 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 = -330.383280118 -330.383295229 -330.383295229 Force two-norm initial, final = 0.0556473 2.10054e-08 Force max component initial, final = 0.0466467 1.21904e-08 Final line search alpha, max atom move = 1 1.21904e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33982 | 0.33982 | 0.33982 | 0.0 | 85.46 Neigh | 0.0068221 | 0.0068221 | 0.0068221 | 0.0 | 1.72 Comm | 0.011839 | 0.011839 | 0.011839 | 0.0 | 2.98 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.13 Other | | 0.03854 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 88913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88913 -330.38804 -330.38804 -16.566986 10.625793 -21.326814 -38.999937 -330.38804 0 89000 -330.38806 -330.38806 0.40701754 -0.3724807 0.51769918 1.0758341 -330.38806 0 89100 -330.38806 -330.38806 0.10773346 -0.033283928 0.29834775 0.05813655 -330.38806 0 89200 -330.38806 -330.38806 0.27227365 0.47478771 0.35712656 -0.015093314 -330.38806 0 89300 -330.38806 -330.38806 -0.017954039 -0.072355549 -0.018255668 0.036749101 -330.38806 0 89400 -330.38806 -330.38806 -0.00066206663 -0.00092297357 -2.7856448e-05 -0.0010353699 -330.38806 0 89480 -330.38806 -330.38806 -1.4883554e-08 -4.2395862e-07 7.8006053e-07 -4.0075258e-07 -330.38806 0 Loop time of 0.450923 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 = -330.388042979 -330.388059214 -330.388059214 Force two-norm initial, final = 0.0582635 3.46374e-09 Force max component initial, final = 0.0482883 9.65836e-10 Final line search alpha, max atom move = 1 9.65836e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38877 | 0.38877 | 0.38877 | 0.0 | 86.22 Neigh | 0.0035219 | 0.0035219 | 0.0035219 | 0.0 | 0.78 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 2.98 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.14 Other | | 0.04448 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 89480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89480 -330.39298 -330.39298 -16.576133 12.843326 -22.294769 -40.276955 -330.39298 0 89500 -330.393 -330.393 -1.90817 1.416372 -12.180147 5.0392649 -330.393 0 89600 -330.393 -330.393 -0.88854387 0.047235049 -0.73765216 -1.9752145 -330.393 0 89700 -330.393 -330.393 -0.29559583 -0.59731168 -0.36975073 0.080274924 -330.393 0 89800 -330.393 -330.393 -0.16297304 -0.20566948 0.057522751 -0.34077238 -330.393 0 89900 -330.393 -330.393 -0.020376988 -0.011906821 -0.027861088 -0.021363056 -330.393 0 90000 -330.393 -330.393 -0.00069767064 -0.0013079249 -0.0016525682 0.00086748114 -330.393 0 90100 -330.393 -330.393 -0.00012332166 -0.00046020811 9.8176972e-05 -7.9338484e-06 -330.393 0 90200 -330.393 -330.393 0.00019429678 0.00031105106 0.00029492519 -2.3085911e-05 -330.393 0 90259 -330.393 -330.393 5.0091001e-07 5.7444333e-07 3.5616878e-07 5.7211793e-07 -330.393 0 Loop time of 0.602111 on 1 procs for 779 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 = -330.392982234 -330.392999585 -330.392999585 Force two-norm initial, final = 0.0608741 1.10804e-09 Force max component initial, final = 0.0498687 7.11217e-10 Final line search alpha, max atom move = 1 7.11217e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52243 | 0.52243 | 0.52243 | 0.0 | 86.77 Neigh | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 0.32 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 2.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.13 Other | | 0.05926 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90259 -330.39808 -330.39808 -16.535679 15.008957 -23.221721 -41.394273 -330.39808 0 90300 -330.3981 -330.3981 -0.35550119 -0.32422111 -0.38468429 -0.35759815 -330.3981 0 90400 -330.3981 -330.3981 -0.38128212 -0.60441772 -0.17675997 -0.36266866 -330.3981 0 90500 -330.3981 -330.3981 0.0566469 -0.040542381 0.14960616 0.060876918 -330.3981 0 90600 -330.3981 -330.3981 0.0067068633 -0.0110161 0.0059786542 0.025158036 -330.3981 0 90700 -330.3981 -330.3981 3.1819234e-06 2.1336907e-06 3.7544655e-06 3.6576141e-06 -330.3981 0 90800 -330.3981 -330.3981 -3.3891881e-08 -2.7096466e-08 -2.7052804e-08 -4.7526371e-08 -330.3981 0 90842 -330.3981 -330.3981 4.270656e-08 4.4447152e-08 2.9028059e-08 5.4644468e-08 -330.3981 0 Loop time of 0.475506 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 = -330.398082226 -330.398100645 -330.398100645 Force two-norm initial, final = 0.0633442 9.53849e-11 Force max component initial, final = 0.0512513 6.76575e-11 Final line search alpha, max atom move = 1 6.76575e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40863 | 0.40863 | 0.40863 | 0.0 | 85.93 Neigh | 0.0052571 | 0.0052571 | 0.0052571 | 0.0 | 1.11 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 2.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.13 Other | | 0.04695 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 90842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90842 -330.40333 -330.40333 -16.486844 17.08524 -24.131667 -42.414106 -330.40333 0 90900 -330.40335 -330.40335 -1.7789985 -1.1009297 -1.2000525 -3.0360132 -330.40335 0 91000 -330.40335 -330.40335 0.48957225 0.042154769 -0.017813852 1.4443758 -330.40335 0 91100 -330.40335 -330.40335 0.11792543 -0.049704235 0.31885883 0.084621691 -330.40335 0 91200 -330.40335 -330.40335 0.0033490549 0.021922054 -0.018491816 0.0066169261 -330.40335 0 91300 -330.40335 -330.40335 0.0047289778 0.0046034823 0.0045719362 0.0050115148 -330.40335 0 91400 -330.40335 -330.40335 -2.1994995e-07 -2.785394e-06 -3.0104665e-06 5.1360106e-06 -330.40335 0 91500 -330.40335 -330.40335 3.3514504e-09 1.2241706e-08 8.5375637e-09 -1.0724919e-08 -330.40335 0 91513 -330.40335 -330.40335 -1.494085e-08 -3.0125708e-08 7.5071083e-08 -8.9767926e-08 -330.40335 0 Loop time of 0.543409 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.40332686 -330.403346269 -330.403346269 Force two-norm initial, final = 0.0657314 1.53405e-10 Force max component initial, final = 0.0525131 1.11144e-10 Final line search alpha, max atom move = 1 1.11144e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46636 | 0.46636 | 0.46636 | 0.0 | 85.82 Neigh | 0.0071001 | 0.0071001 | 0.0071001 | 0.0 | 1.31 Comm | 0.016081 | 0.016081 | 0.016081 | 0.0 | 2.96 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.13 Other | | 0.05299 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 91513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91513 -330.4087 -330.4087 -16.454018 19.046464 -25.038365 -43.370153 -330.4087 0 91600 -330.40872 -330.40872 1.1883748 0.69335104 2.3031974 0.56857596 -330.40872 0 91700 -330.40872 -330.40872 -0.029819678 -0.26355918 0.24818836 -0.074088205 -330.40872 0 91800 -330.40872 -330.40872 -0.022962215 -0.36087393 0.12838099 0.16360629 -330.40872 0 91900 -330.40872 -330.40872 -0.00083196974 0.0015287083 -0.00039936959 -0.003625248 -330.40872 0 92000 -330.40872 -330.40872 5.2822053e-05 0.00011614705 -5.1940268e-05 9.4259375e-05 -330.40872 0 92009 -330.40872 -330.40872 -9.6678784e-06 -9.3086356e-06 -6.1572764e-06 -1.3537723e-05 -330.40872 0 Loop time of 0.412904 on 1 procs for 496 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.408699601 -330.408719924 -330.408719924 Force two-norm initial, final = 0.0680562 2.80045e-08 Force max component initial, final = 0.0536959 1.67611e-08 Final line search alpha, max atom move = 1 1.67611e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35081 | 0.35081 | 0.35081 | 0.0 | 84.96 Neigh | 0.0084629 | 0.0084629 | 0.0084629 | 0.0 | 2.05 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 3.00 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.13 Other | | 0.04062 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 18 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 : 92009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92009 -330.41418 -330.41418 -16.445185 20.881499 -25.946412 -44.270644 -330.41418 0 92100 -330.4142 -330.4142 -0.45768182 -0.40815876 -0.59132963 -0.37355706 -330.4142 0 92200 -330.4142 -330.4142 -0.3960177 -0.71060161 0.14385655 -0.62130804 -330.4142 0 92300 -330.4142 -330.4142 -0.053237684 -0.10365332 -0.02085412 -0.035205608 -330.4142 0 92400 -330.4142 -330.4142 0.0050958395 0.0029344919 0.0056574196 0.0066956071 -330.4142 0 92500 -330.4142 -330.4142 2.1956513e-05 -6.9682479e-05 9.0013848e-05 4.5538171e-05 -330.4142 0 92600 -330.4142 -330.4142 2.3332018e-06 2.2886842e-06 1.1374017e-06 3.5735197e-06 -330.4142 0 92700 -330.4142 -330.4142 1.6394886e-08 -3.3319825e-08 3.7524883e-08 4.4979599e-08 -330.4142 0 92738 -330.4142 -330.4142 -4.1571588e-09 1.4674814e-09 -1.3743198e-09 -1.2564638e-08 -330.4142 0 Loop time of 0.601504 on 1 procs for 729 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414183496 -330.414204725 -330.414204725 Force two-norm initial, final = 0.0703119 1.73943e-11 Force max component initial, final = 0.0548099 1.55561e-11 Final line search alpha, max atom move = 1 1.55561e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51306 | 0.51306 | 0.51306 | 0.0 | 85.30 Neigh | 0.0097721 | 0.0097721 | 0.0097721 | 0.0 | 1.62 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 3.02 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.14 Other | | 0.05953 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 92738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92738 -330.41976 -330.41976 -16.461507 22.585384 -26.856729 -45.113176 -330.41976 0 92800 -330.41978 -330.41978 -0.3734678 2.6952787 0.87527099 -4.6909531 -330.41978 0 92900 -330.41978 -330.41978 0.075069453 0.15561661 -0.13033773 0.19992948 -330.41978 0 93000 -330.41978 -330.41978 0.026810261 -0.090004439 0.0097519725 0.16068325 -330.41978 0 93100 -330.41978 -330.41978 0.0031947486 -0.0060727806 -0.0024655113 0.018122538 -330.41978 0 93200 -330.41978 -330.41978 -0.00066701666 -0.0010251062 -0.0012035035 0.00022755967 -330.41978 0 93299 -330.41978 -330.41978 0.00015509962 8.0396474e-05 0.00014322636 0.00024167601 -330.41978 0 Loop time of 0.433719 on 1 procs for 561 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 = -330.419761263 -330.419783387 -330.419783387 Force two-norm initial, final = 0.0724829 3.62322e-07 Force max component initial, final = 0.0558521 2.99211e-07 Final line search alpha, max atom move = 1 2.99211e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37134 | 0.37134 | 0.37134 | 0.0 | 85.62 Neigh | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 1.72 Comm | 0.012919 | 0.012919 | 0.012919 | 0.0 | 2.98 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.14 Other | | 0.04132 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 18 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 : 93299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93299 -330.42542 -330.42542 -16.497729 24.158591 -27.766573 -45.885204 -330.42542 0 93300 -330.42542 -330.42542 21.224515 37.928729 13.798549 11.946266 -330.42542 0 93400 -330.42544 -330.42544 1.1669039 1.3344887 1.971502 0.19472082 -330.42544 0 93500 -330.42544 -330.42544 0.16773366 0.12367376 0.081896642 0.29763058 -330.42544 0 93600 -330.42544 -330.42544 0.0048424051 -0.0057936685 -0.033055606 0.05337649 -330.42544 0 93700 -330.42544 -330.42544 0.00026618537 0.0012907115 0.0011191855 -0.0016113409 -330.42544 0 93735 -330.42544 -330.42544 -0.0010631885 -0.0011814863 -0.0011819866 -0.00082609269 -330.42544 0 Loop time of 0.338253 on 1 procs for 436 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 = -330.425415316 -330.425438229 -330.425438229 Force two-norm initial, final = 0.0745454 2.34229e-06 Force max component initial, final = 0.056807 1.46333e-06 Final line search alpha, max atom move = 1 1.46333e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2874 | 0.2874 | 0.2874 | 0.0 | 84.97 Neigh | 0.007946 | 0.007946 | 0.007946 | 0.0 | 2.35 Comm | 0.010129 | 0.010129 | 0.010129 | 0.0 | 2.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.03222 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 20 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 : 93735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93735 -330.43113 -330.43113 -16.554991 25.602965 -28.679603 -46.588335 -330.43113 0 93800 -330.43115 -330.43115 1.0722365 2.0934521 0.53943716 0.58382014 -330.43115 0 93900 -330.43115 -330.43115 0.4787095 1.0525674 0.85156627 -0.46800513 -330.43115 0 94000 -330.43115 -330.43115 0.37164669 1.0904123 0.075617672 -0.051089937 -330.43115 0 94100 -330.43115 -330.43115 -0.93638084 -1.0879996 -1.1272791 -0.59386385 -330.43115 0 94200 -330.43115 -330.43115 0.0041676803 0.038279132 -0.062140046 0.036363955 -330.43115 0 94300 -330.43115 -330.43115 -0.069295353 -0.15294092 -0.06301681 0.0080716667 -330.43115 0 94400 -330.43115 -330.43115 0.018006414 -0.010753577 0.015799021 0.048973798 -330.43115 0 94500 -330.43115 -330.43115 -3.2753904e-05 -0.00019924078 -9.1931384e-05 0.00019291046 -330.43115 0 94600 -330.43115 -330.43115 -4.3790086e-09 8.4752575e-08 -6.9161776e-08 -2.8727825e-08 -330.43115 0 94671 -330.43115 -330.43115 -7.293889e-09 -2.0075655e-08 2.9600544e-10 -2.1020178e-09 -330.43115 0 Loop time of 0.784166 on 1 procs for 936 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 = -330.431127554 -330.431151172 -330.431151172 Force two-norm initial, final = 0.0764971 2.58011e-11 Force max component initial, final = 0.0576765 2.48524e-11 Final line search alpha, max atom move = 1 2.48524e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6687 | 0.6687 | 0.6687 | 0.0 | 85.28 Neigh | 0.011224 | 0.011224 | 0.011224 | 0.0 | 1.43 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 3.03 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.14 Other | | 0.07917 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 24 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 : 94671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94671 -330.43688 -330.43688 -16.748761 26.917324 -29.687858 -47.475748 -330.43688 0 94700 -330.4369 -330.4369 2.5685485 2.6654404 0.44961881 4.5905863 -330.4369 0 94800 -330.4369 -330.4369 -0.19197161 -0.30113543 -0.11672183 -0.15805758 -330.4369 0 94900 -330.4369 -330.4369 -0.066168833 0.14051159 -0.15459176 -0.18442633 -330.4369 0 95000 -330.4369 -330.4369 -0.01292255 -0.026763878 -0.006184596 -0.0058191772 -330.4369 0 95100 -330.4369 -330.4369 -0.00053164013 0.012633566 -0.013439011 -0.00078947484 -330.4369 0 95200 -330.4369 -330.4369 -4.12698e-08 -1.211954e-07 3.5072954e-07 -3.5334353e-07 -330.4369 0 95238 -330.4369 -330.4369 2.48689e-07 4.9087614e-07 4.7835847e-07 -2.2316761e-07 -330.4369 0 Loop time of 0.456262 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 = -330.43687929 -330.436903671 -330.436903671 Force two-norm initial, final = 0.0786393 8.93904e-10 Force max component initial, final = 0.0587742 6.07662e-10 Final line search alpha, max atom move = 1 6.07662e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38897 | 0.38897 | 0.38897 | 0.0 | 85.25 Neigh | 0.0084987 | 0.0084987 | 0.0084987 | 0.0 | 1.86 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 2.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.14 Other | | 0.04443 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 22 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 : 95238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95238 -330.44265 -330.44265 -16.798212 28.127222 -30.574469 -47.94739 -330.44265 0 95300 -330.44268 -330.44268 -0.19125061 -0.70242509 -0.24204789 0.37072113 -330.44268 0 95400 -330.44268 -330.44268 -0.0057986726 0.0047490496 0.024410353 -0.046555421 -330.44268 0 95500 -330.44268 -330.44268 -0.16219247 -0.076325235 -0.20909738 -0.20115479 -330.44268 0 95600 -330.44268 -330.44268 -0.00056383053 0.011263876 0.012324305 -0.025279673 -330.44268 0 95700 -330.44268 -330.44268 1.513806e-05 -2.7625753e-05 4.2952868e-05 3.0087065e-05 -330.44268 0 95800 -330.44268 -330.44268 3.6459894e-08 -6.3958395e-08 -6.5379137e-08 2.3871722e-07 -330.44268 0 95900 -330.44268 -330.44268 2.1760895e-08 2.1282114e-08 2.1132141e-08 2.286843e-08 -330.44268 0 95904 -330.44268 -330.44268 4.0708701e-09 4.5678142e-09 1.5229836e-10 7.4924978e-09 -330.44268 0 Loop time of 0.540415 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 = -330.442651501 -330.44267663 -330.44267663 Force two-norm initial, final = 0.0802532 1.19245e-11 Force max component initial, final = 0.0593571 9.27563e-12 Final line search alpha, max atom move = 1 9.27563e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46165 | 0.46165 | 0.46165 | 0.0 | 85.43 Neigh | 0.0084183 | 0.0084183 | 0.0084183 | 0.0 | 1.56 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 3.00 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.14 Other | | 0.05325 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 22 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 : 95904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95904 -330.44843 -330.44843 -16.465132 29.267692 -31.156289 -47.506797 -330.44843 0 96000 -330.44845 -330.44845 0.12044897 0.18491198 0.096164546 0.080270402 -330.44845 0 96100 -330.44845 -330.44845 -0.01135288 -0.0075606038 -0.01411225 -0.012385785 -330.44845 0 96200 -330.44845 -330.44845 -2.2019415e-05 -0.00022795415 0.00011879734 4.3098564e-05 -330.44845 0 96274 -330.44845 -330.44845 -6.4963256e-08 9.9728073e-09 -4.3355857e-08 -1.6150672e-07 -330.44845 0 Loop time of 0.318815 on 1 procs for 370 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 = -330.448425005 -330.448450249 -330.448450249 Force two-norm initial, final = 0.0807726 6.27105e-09 Force max component initial, final = 0.0588107 1.4835e-09 Final line search alpha, max atom move = 1 1.4835e-09 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26651 | 0.26651 | 0.26651 | 0.0 | 83.59 Neigh | 0.010526 | 0.010526 | 0.010526 | 0.0 | 3.30 Comm | 0.0097256 | 0.0097256 | 0.0097256 | 0.0 | 3.05 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.0316 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 28 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 : 96274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96274 -330.45418 -330.45418 -15.615973 30.369846 -31.334052 -45.883712 -330.45418 0 96300 -330.4542 -330.4542 0.58139143 6.3493361 -2.0893675 -2.5157943 -330.4542 0 96400 -330.4542 -330.4542 0.038725476 0.10781478 -0.069558221 0.077919865 -330.4542 0 96500 -330.4542 -330.4542 0.00049253908 -0.00013082802 0.00033856757 0.0012698777 -330.4542 0 96527 -330.4542 -330.4542 -0.00023936623 -0.00026658803 -0.0002406858 -0.00021082488 -330.4542 0 Loop time of 0.221549 on 1 procs for 253 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 = -330.454180437 -330.454204522 -330.454204522 Force two-norm initial, final = 0.0799371 5.92305e-07 Force max component initial, final = 0.0568005 3.29995e-07 Final line search alpha, max atom move = 1 3.29995e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18482 | 0.18482 | 0.18482 | 0.0 | 83.42 Neigh | 0.0077837 | 0.0077837 | 0.0077837 | 0.0 | 3.51 Comm | 0.0067773 | 0.0067773 | 0.0067773 | 0.0 | 3.06 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.03 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.13 Other | | 0.02182 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 96527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96527 -330.4599 -330.4599 -14.561413 31.413633 -31.352743 -43.745129 -330.4599 0 96600 -330.45992 -330.45992 0.23206741 -0.048602598 -0.82273112 1.5675359 -330.45992 0 96700 -330.45992 -330.45992 0.088983851 0.25131676 -0.060719584 0.076354374 -330.45992 0 96800 -330.45992 -330.45992 -0.31873918 -0.34100693 -0.25895672 -0.35625387 -330.45992 0 96900 -330.45992 -330.45992 -0.00067790098 0.040631183 -0.036470141 -0.0061947444 -330.45992 0 97000 -330.45992 -330.45992 4.4952217e-05 6.0685858e-05 5.9161174e-05 1.500962e-05 -330.45992 0 97100 -330.45992 -330.45992 -4.9417492e-07 -5.5058289e-07 -4.7457357e-07 -4.573683e-07 -330.45992 0 97200 -330.45992 -330.45992 1.9129658e-08 1.9670861e-08 9.8378541e-09 2.7880258e-08 -330.45992 0 97277 -330.45992 -330.45992 1.9306279e-09 -1.0315433e-10 1.0670875e-09 4.8279506e-09 -330.45992 0 Loop time of 0.615995 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 = -330.459896821 -330.45991944 -330.45991944 Force two-norm initial, final = 0.0785785 6.964e-12 Force max component initial, final = 0.0541522 5.97666e-12 Final line search alpha, max atom move = 1 5.97666e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52955 | 0.52955 | 0.52955 | 0.0 | 85.97 Neigh | 0.0052021 | 0.0052021 | 0.0052021 | 0.0 | 0.84 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 2.98 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.14 Other | | 0.06185 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97277 -330.46555 -330.46555 -13.361898 32.395359 -31.261243 -41.219809 -330.46555 0 97300 -330.46557 -330.46557 -2.2115503 -4.6678837 -0.056135846 -1.9106314 -330.46557 0 97400 -330.46557 -330.46557 -0.034543752 -0.09783105 -0.17169398 0.16589378 -330.46557 0 97500 -330.46557 -330.46557 -0.040315966 0.027007594 -0.0058111696 -0.14214432 -330.46557 0 97600 -330.46557 -330.46557 0.056391055 0.062374769 0.073689373 0.033109022 -330.46557 0 97700 -330.46557 -330.46557 -4.987243e-06 9.2878027e-05 0.00015230133 -0.00026014109 -330.46557 0 97800 -330.46557 -330.46557 -6.4517621e-06 -8.1010164e-06 1.1671033e-05 -2.2925303e-05 -330.46557 0 97900 -330.46557 -330.46557 3.8297523e-08 6.496525e-08 3.1004719e-08 1.8922599e-08 -330.46557 0 98000 -330.46557 -330.46557 1.7910916e-09 5.5174297e-09 1.564998e-09 -1.7091527e-09 -330.46557 0 98014 -330.46557 -330.46557 3.4311482e-09 7.7425733e-09 -3.9970013e-09 6.5478727e-09 -330.46557 0 Loop time of 1.12401 on 1 procs for 737 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.465554158 -330.465574879 -330.465574879 Force two-norm initial, final = 0.0768633 1.39237e-11 Force max component initial, final = 0.0510253 9.58379e-12 Final line search alpha, max atom move = 1 9.58379e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 91.65 Neigh | 0.005522 | 0.005522 | 0.005522 | 0.0 | 0.49 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 1.68 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.06843 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 98014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98014 -330.47113 -330.47113 -13.507028 33.130441 -32.222102 -41.429421 -330.47113 0 98100 -330.47115 -330.47115 -2.2179652 -2.4238799 -2.9346553 -1.2953604 -330.47115 0 98200 -330.47115 -330.47115 -0.83938529 -0.73876847 -1.4401791 -0.33920835 -330.47115 0 98300 -330.47115 -330.47115 0.0016976346 0.23635719 -0.25306823 0.021803943 -330.47115 0 98400 -330.47115 -330.47115 -0.066691405 -0.066570812 -0.061572018 -0.071931386 -330.47115 0 98500 -330.47115 -330.47115 -0.00011082198 -0.00018888705 0.00049217403 -0.00063575293 -330.47115 0 98600 -330.47115 -330.47115 6.3414786e-05 8.5850798e-05 4.492344e-05 5.9470121e-05 -330.47115 0 98660 -330.47115 -330.47115 2.7481067e-07 -8.5908379e-06 -1.2557577e-05 2.1972847e-05 -330.47115 0 Loop time of 1.12213 on 1 procs for 646 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471129918 -330.471150291 -330.471150291 Force two-norm initial, final = 0.0780918 3.35352e-08 Force max component initial, final = 0.051284 2.72e-08 Final line search alpha, max atom move = 1 2.72e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91983 | 0.91983 | 0.91983 | 0.0 | 81.97 Neigh | 0.0048637 | 0.0048637 | 0.0048637 | 0.0 | 0.43 Comm | 0.040294 | 0.040294 | 0.040294 | 0.0 | 3.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.016403 | 0.016403 | 0.016403 | 0.0 | 1.46 Other | | 0.1406 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 98660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98660 -330.4766 -330.4766 -14.757236 33.634967 -34.049658 -43.857017 -330.4766 0 98700 -330.47662 -330.47662 -0.06485752 -0.29187815 0.60127184 -0.50396625 -330.47662 0 98800 -330.47662 -330.47662 -0.25269285 -0.36008941 -0.15929964 -0.23868949 -330.47662 0 98900 -330.47662 -330.47662 -0.022057921 -0.041831392 0.011945241 -0.03628761 -330.47662 0 98925 -330.47662 -330.47662 -0.016508133 -0.045344349 -0.0031189162 -0.0010611351 -330.47662 0 Loop time of 0.269025 on 1 procs for 265 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 = -330.476599373 -330.47662142 -330.47662142 Force two-norm initial, final = 0.0817209 5.73762e-05 Force max component initial, final = 0.0542883 5.61256e-05 Final line search alpha, max atom move = 1 5.61256e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21532 | 0.21532 | 0.21532 | 0.0 | 80.04 Neigh | 0.021928 | 0.021928 | 0.021928 | 0.0 | 8.15 Comm | 0.0072575 | 0.0072575 | 0.0072575 | 0.0 | 2.70 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.12 Other | | 0.02414 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 98925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98925 -330.48194 -330.48194 -14.941405 34.159091 -35.052104 -43.931203 -330.48194 0 99000 -330.48196 -330.48196 0.18512595 1.5800502 -0.44195293 -0.58271942 -330.48196 0 99100 -330.48196 -330.48196 -0.077164956 -0.21841456 0.071469521 -0.084549832 -330.48196 0 99200 -330.48196 -330.48196 -0.00047260632 -0.0003292693 -0.00050024722 -0.00058830243 -330.48196 0 99204 -330.48196 -330.48196 -0.003689077 1.8868817e-05 -0.0099172802 -0.0011688195 -330.48196 0 Loop time of 0.416668 on 1 procs for 279 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.481939552 -330.481962432 -330.481962432 Force two-norm initial, final = 0.0828157 1.24294e-05 Force max component initial, final = 0.0543793 1.22761e-05 Final line search alpha, max atom move = 1 1.22761e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37717 | 0.37717 | 0.37717 | 0.0 | 90.52 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 2.51 Comm | 0.0070951 | 0.0070951 | 0.0070951 | 0.0 | 1.70 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.07 Other | | 0.02157 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 26 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 : 99204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99204 -330.48713 -330.48713 -14.319022 34.854856 -35.476275 -42.335648 -330.48713 0 99300 -330.48715 -330.48715 -1.0107595 -0.60442913 -1.0280191 -1.3998303 -330.48715 0 99400 -330.48715 -330.48715 0.012943853 -0.0048997208 0.039103286 0.0046279945 -330.48715 0 99500 -330.48715 -330.48715 0.00013483387 -0.013191281 0.019137932 -0.0055421493 -330.48715 0 99600 -330.48715 -330.48715 0.00025754969 -0.0039645375 0.0035065281 0.0012306584 -330.48715 0 99700 -330.48715 -330.48715 -3.2538637e-07 -3.0600619e-07 -3.4639169e-07 -3.2376122e-07 -330.48715 0 99800 -330.48715 -330.48715 -2.2670892e-08 -1.3443565e-08 1.0271433e-08 -6.4840543e-08 -330.48715 0 99900 -330.48715 -330.48715 -1.4186485e-09 3.182575e-09 -1.9048257e-09 -5.5336949e-09 -330.48715 0 99909 -330.48715 -330.48715 -2.101465e-09 -7.7858461e-09 -1.3513669e-09 2.832818e-09 -330.48715 0 Loop time of 0.792266 on 1 procs for 705 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 = -330.487126762 -330.487147981 -330.487147981 Force two-norm initial, final = 0.082131 1.09404e-11 Force max component initial, final = 0.0524035 9.63673e-12 Final line search alpha, max atom move = 1 9.63673e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65389 | 0.65389 | 0.65389 | 0.0 | 82.53 Neigh | 0.045907 | 0.045907 | 0.045907 | 0.0 | 5.79 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 2.21 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.10 Other | | 0.07402 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 99909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99909 -330.49213 -330.49213 -14.551127 35.3629 -36.557404 -42.458877 -330.49213 0 100000 -330.49215 -330.49215 1.3517698 -0.62568197 2.1830936 2.4978977 -330.49215 0 100100 -330.49215 -330.49215 0.014898381 0.28472091 -0.26747318 0.027447415 -330.49215 0 100200 -330.49215 -330.49215 0.11664741 0.2794984 -0.080482366 0.15092621 -330.49215 0 100300 -330.49215 -330.49215 0.00034231192 -0.00062113302 0.0019429692 -0.0002949004 -330.49215 0 100400 -330.49215 -330.49215 0.00018312238 0.0001669483 0.00020995553 0.0001724633 -330.49215 0 100467 -330.49215 -330.49215 -9.2660687e-06 -8.7178588e-06 -1.1328043e-05 -7.7523038e-06 -330.49215 0 Loop time of 0.734931 on 1 procs for 558 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.492132191 -330.492152978 -330.492152978 Force two-norm initial, final = 0.0832576 2.09853e-08 Force max component initial, final = 0.0525552 1.4022e-08 Final line search alpha, max atom move = 1 1.4022e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62155 | 0.62155 | 0.62155 | 0.0 | 84.57 Neigh | 0.0070641 | 0.0070641 | 0.0070641 | 0.0 | 0.96 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 1.74 Output | 0.020106 | 0.020106 | 0.020106 | 0.0 | 2.74 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.07286 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 100467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100467 -330.49693 -330.49693 -15.129246 35.742842 -37.925962 -43.204618 -330.49693 0 100500 -330.49695 -330.49695 -0.6349879 -4.9742535 3.817846 -0.74855626 -330.49695 0 100600 -330.49695 -330.49695 0.041101319 -0.45536889 0.65729188 -0.078619031 -330.49695 0 100700 -330.49695 -330.49695 -0.082009824 -0.44636089 0.30259218 -0.10226076 -330.49695 0 100800 -330.49695 -330.49695 -0.39142006 -0.32926478 -0.53971842 -0.30527698 -330.49695 0 100900 -330.49695 -330.49695 0.00082619204 0.0019894005 0.0012357072 -0.00074653162 -330.49695 0 101000 -330.49695 -330.49695 5.1478247e-06 -1.3071967e-05 -3.2213716e-06 3.1736813e-05 -330.49695 0 101071 -330.49695 -330.49695 1.3556939e-05 1.5262379e-05 1.2850427e-05 1.2558011e-05 -330.49695 0 Loop time of 0.614638 on 1 procs for 604 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49692975 -330.49695118 -330.49695118 Force two-norm initial, final = 0.0851241 3.06331e-08 Force max component initial, final = 0.0534775 1.889e-08 Final line search alpha, max atom move = 1 1.889e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47321 | 0.47321 | 0.47321 | 0.0 | 76.99 Neigh | 0.05446 | 0.05446 | 0.05446 | 0.0 | 8.86 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.26 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.07232 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 24 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 : 101071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101071 -330.50149 -330.50149 -15.003373 36.113914 -38.753332 -42.3707 -330.50149 0 101100 -330.50151 -330.50151 -2.1790974 -6.5681991 -0.90823569 0.93914263 -330.50151 0 101200 -330.50151 -330.50151 0.12853512 0.096837588 0.1377523 0.15101546 -330.50151 0 101300 -330.50151 -330.50151 0.00015826296 0.030505587 -0.010867915 -0.019162883 -330.50151 0 101384 -330.50151 -330.50151 -4.2731171e-05 3.1603835e-05 0.0002053155 -0.00036511285 -330.50151 0 Loop time of 0.545944 on 1 procs for 313 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5014927 -330.501514279 -330.501514279 Force two-norm initial, final = 0.0852492 5.94898e-07 Force max component initial, final = 0.0524446 4.51929e-07 Final line search alpha, max atom move = 1 4.51929e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 82.07 Neigh | 0.025766 | 0.025766 | 0.025766 | 0.0 | 4.72 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 3.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.07 Other | | 0.05517 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 101384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101384 -330.5058 -330.5058 -13.1707 36.682589 -38.274965 -37.919724 -330.5058 0 101400 -330.50581 -330.50581 -2.3734328 7.6304178 -6.6258416 -8.1248746 -330.50581 0 101500 -330.50581 -330.50581 1.0547711 0.86519913 1.0257285 1.2733857 -330.50581 0 101600 -330.50581 -330.50581 0.026001401 0.033476049 -0.0044016036 0.048929758 -330.50581 0 101700 -330.50581 -330.50581 0.0242049 0.16484874 0.010007609 -0.10224165 -330.50581 0 101800 -330.50581 -330.50581 -0.00011353059 0.015864626 -0.021457576 0.0052523588 -330.50581 0 101806 -330.50581 -330.50581 -0.035911086 -0.014401919 -0.029884649 -0.063446691 -330.50581 0 Loop time of 0.600426 on 1 procs for 422 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.50579547 -330.505813578 -330.505813578 Force two-norm initial, final = 0.0817174 8.87154e-05 Force max component initial, final = 0.0473744 7.85319e-05 Final line search alpha, max atom move = 1 7.85319e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53431 | 0.53431 | 0.53431 | 0.0 | 88.99 Neigh | 0.0039742 | 0.0039742 | 0.0039742 | 0.0 | 0.66 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 1.67 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.08 Other | | 0.05158 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 101806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101806 -330.50981 -330.50981 -10.952693 37.265197 -37.512702 -32.610572 -330.50981 0 101900 -330.50982 -330.50982 -0.045184094 1.256026 -0.74194324 -0.64963501 -330.50982 0 102000 -330.50982 -330.50982 -1.2218757 -1.1994118 -1.0702514 -1.3959637 -330.50982 0 102100 -330.50982 -330.50982 -0.03025978 0.070158727 -0.045481193 -0.11545687 -330.50982 0 102200 -330.50982 -330.50982 0.02371772 0.069787949 0.0099035525 -0.0085383414 -330.50982 0 102300 -330.50982 -330.50982 -0.0094132563 -0.018730271 -0.0016350753 -0.007874423 -330.50982 0 102400 -330.50982 -330.50982 6.0341685e-05 0.00020017361 0.00022238024 -0.00024152879 -330.50982 0 102490 -330.50982 -330.50982 -1.8503818e-05 -1.9245407e-05 -1.0380715e-05 -2.5885334e-05 -330.50982 0 Loop time of 0.660665 on 1 procs for 684 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.509809314 -330.509823208 -330.509823208 Force two-norm initial, final = 0.0776741 5.24249e-08 Force max component initial, final = 0.0464303 3.20394e-08 Final line search alpha, max atom move = 1 3.20394e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54832 | 0.54832 | 0.54832 | 0.0 | 83.00 Neigh | 0.0028219 | 0.0028219 | 0.0028219 | 0.0 | 0.43 Comm | 0.042798 | 0.042798 | 0.042798 | 0.0 | 6.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.11 Other | | 0.0659 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 102490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102490 -330.51351 -330.51351 -9.9485451 37.609361 -37.685807 -29.769189 -330.51351 0 102500 -330.51352 -330.51352 0.82395909 2.7081289 -2.1486752 1.9124236 -330.51352 0 102600 -330.51352 -330.51352 1.3120393 1.9279791 1.0309957 0.97714309 -330.51352 0 102700 -330.51352 -330.51352 -0.099115447 -0.13830942 -0.25963108 0.10059416 -330.51352 0 102800 -330.51352 -330.51352 -0.0155525 -0.063870527 0.10150032 -0.084287292 -330.51352 0 102900 -330.51352 -330.51352 0.0070094318 0.0072086559 0.007182524 0.0066371155 -330.51352 0 103000 -330.51352 -330.51352 -6.3607525e-06 6.0558111e-05 -2.6476299e-05 -5.316407e-05 -330.51352 0 103100 -330.51352 -330.51352 -1.5496976e-05 -7.4364437e-06 -1.2913592e-05 -2.6140893e-05 -330.51352 0 103200 -330.51352 -330.51352 -1.0977576e-07 -3.04734e-07 -1.3774021e-07 1.1314692e-07 -330.51352 0 103300 -330.51352 -330.51352 1.6193575e-08 2.4334539e-08 1.0362615e-08 1.3883571e-08 -330.51352 0 103330 -330.51352 -330.51352 -2.7657697e-09 -3.4779104e-09 -2.9000158e-09 -1.9193828e-09 -330.51352 0 Loop time of 0.912438 on 1 procs for 840 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513506164 -330.513518155 -330.513518155 Force two-norm initial, final = 0.0761682 6.5671e-12 Force max component initial, final = 0.046644 4.30435e-12 Final line search alpha, max atom move = 1 4.30435e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81294 | 0.81294 | 0.81294 | 0.0 | 89.10 Neigh | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.22 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 2.03 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07795 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 103330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103330 -330.51686 -330.51686 -9.4254494 37.792188 -38.234444 -27.834092 -330.51686 0 103400 -330.51687 -330.51687 -0.021898326 -0.076736179 0.068382113 -0.057340911 -330.51687 0 103500 -330.51687 -330.51687 0.042646413 -0.00066222067 0.085438115 0.043163345 -330.51687 0 103600 -330.51687 -330.51687 0.015140299 0.0096033735 0.021459478 0.014358045 -330.51687 0 103642 -330.51687 -330.51687 0.011415635 0.00032436225 0.024038901 0.0098836428 -330.51687 0 Loop time of 0.476857 on 1 procs for 312 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.516858811 -330.516869792 -330.516869792 Force two-norm initial, final = 0.0755325 3.67561e-05 Force max component initial, final = 0.0473226 2.97539e-05 Final line search alpha, max atom move = 1 2.97539e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42888 | 0.42888 | 0.42888 | 0.0 | 89.94 Neigh | 0.002249 | 0.002249 | 0.002249 | 0.0 | 0.47 Comm | 0.022621 | 0.022621 | 0.022621 | 0.0 | 4.74 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.07 Other | | 0.02273 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 103642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103642 -330.51984 -330.51984 -8.4089458 37.987937 -38.39136 -24.823415 -330.51984 0 103700 -330.51985 -330.51985 -2.2592732 -1.8486683 -0.98745535 -3.9416958 -330.51985 0 103800 -330.51985 -330.51985 -0.69949264 -0.90866573 -0.83391193 -0.35590026 -330.51985 0 103900 -330.51985 -330.51985 -0.067724767 0.033490974 -0.015137434 -0.22152784 -330.51985 0 104000 -330.51985 -330.51985 0.010661284 0.03855663 0.057280107 -0.063852886 -330.51985 0 104100 -330.51985 -330.51985 0.01155951 0.0067227956 0.0093885871 0.018567148 -330.51985 0 104200 -330.51985 -330.51985 -1.4008051e-05 -0.00010620237 -4.8963435e-05 0.00011314165 -330.51985 0 104300 -330.51985 -330.51985 -4.9656145e-07 -5.9013829e-07 -3.3644651e-07 -5.6309954e-07 -330.51985 0 104400 -330.51985 -330.51985 -2.4732709e-08 4.7976946e-08 -2.1180355e-07 8.9628481e-08 -330.51985 0 104500 -330.51985 -330.51985 -4.8664199e-08 -3.1567206e-08 -4.1239126e-08 -7.3186264e-08 -330.51985 0 104571 -330.51985 -330.51985 8.084907e-09 2.4029007e-08 1.4808663e-09 -1.2551526e-09 -330.51985 0 Loop time of 1.44704 on 1 procs for 929 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 = -330.519839903 -330.519849313 -330.519849313 Force two-norm initial, final = 0.0740685 3.06717e-11 Force max component initial, final = 0.0475164 2.97383e-11 Final line search alpha, max atom move = 1 2.97383e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 84.44 Neigh | 0.0019572 | 0.0019572 | 0.0019572 | 0.0 | 0.14 Comm | 0.069042 | 0.069042 | 0.069042 | 0.0 | 4.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.153 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 104571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104571 -330.52242 -330.52242 -7.2537981 38.138945 -38.470923 -21.429416 -330.52242 0 104600 -330.52243 -330.52243 -0.51521896 -1.0541845 -0.6756089 0.18413653 -330.52243 0 104700 -330.52243 -330.52243 0.43915834 0.7709046 0.34784752 0.19872289 -330.52243 0 104800 -330.52243 -330.52243 0.21157292 0.71496313 0.18731082 -0.26755517 -330.52243 0 104900 -330.52243 -330.52243 0.13727629 0.020937556 0.44647017 -0.055578854 -330.52243 0 104967 -330.52243 -330.52243 0.024589918 0.015572846 0.035778484 0.022418422 -330.52243 0 Loop time of 0.432813 on 1 procs for 396 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.522421252 -330.522429082 -330.522429082 Force two-norm initial, final = 0.0724931 6.08957e-05 Force max component initial, final = 0.0476144 4.42838e-05 Final line search alpha, max atom move = 1 4.42838e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34754 | 0.34754 | 0.34754 | 0.0 | 80.30 Neigh | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.15 Comm | 0.0090928 | 0.0090928 | 0.0090928 | 0.0 | 2.10 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.10 Other | | 0.07502 | | | 17.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 104967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104967 -330.52458 -330.52458 -6.0314185 38.235489 -38.46174 -17.868005 -330.52458 0 105000 -330.52458 -330.52458 -1.9473277 -0.47103474 -2.3915337 -2.9794147 -330.52458 0 105100 -330.52458 -330.52458 0.49119122 0.29488969 0.22108234 0.95760163 -330.52458 0 105200 -330.52458 -330.52458 0.13273858 0.070472343 0.079683891 0.24805952 -330.52458 0 105300 -330.52458 -330.52458 0.026262231 0.023379214 0.081602241 -0.026194761 -330.52458 0 105400 -330.52458 -330.52458 -0.0015974266 -0.039110906 -0.025443231 0.059761857 -330.52458 0 105500 -330.52458 -330.52458 -6.7390673e-06 0.0001170896 -6.0561561e-05 -7.6745241e-05 -330.52458 0 105600 -330.52458 -330.52458 -3.2718684e-05 -3.1398183e-05 -3.1362065e-05 -3.5395805e-05 -330.52458 0 105700 -330.52458 -330.52458 -1.1059464e-06 -2.24411e-06 3.3851967e-07 -1.412249e-06 -330.52458 0 105800 -330.52458 -330.52458 1.5714648e-09 2.1618977e-09 6.0365317e-09 -3.484035e-09 -330.52458 0 Loop time of 1.04516 on 1 procs for 833 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524575371 -330.524581784 -330.524581784 Force two-norm initial, final = 0.0709627 2.20052e-11 Force max component initial, final = 0.0476027 7.47151e-12 Final line search alpha, max atom move = 1 7.47151e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92574 | 0.92574 | 0.92574 | 0.0 | 88.57 Neigh | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 1.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.09797 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 105800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105800 -330.52628 -330.52628 -4.7805966 38.236675 -38.45605 -14.122415 -330.52628 0 105900 -330.52628 -330.52628 0.15306438 0.67232729 -0.06953491 -0.14359925 -330.52628 0 106000 -330.52628 -330.52628 0.04382465 -0.19565734 0.20825318 0.11887811 -330.52628 0 106100 -330.52628 -330.52628 -0.079556414 -0.015985915 -0.087496838 -0.13518649 -330.52628 0 106165 -330.52628 -330.52628 0.023857897 0.016904563 0.0057627346 0.048906395 -330.52628 0 Loop time of 0.298516 on 1 procs for 365 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 = -330.526275523 -330.526280727 -330.526280727 Force two-norm initial, final = 0.0695608 6.45504e-05 Force max component initial, final = 0.0475954 6.05298e-05 Final line search alpha, max atom move = 1 6.05298e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2591 | 0.2591 | 0.2591 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 2.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.13 Other | | 0.03027 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 106165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106165 -330.5275 -330.5275 -3.4085629 38.202955 -38.340572 -10.088072 -330.5275 0 106200 -330.5275 -330.5275 -0.092457041 -0.063815722 0.43126452 -0.64481992 -330.5275 0 106300 -330.5275 -330.5275 -0.15287646 -0.266922 -0.23943719 0.047729806 -330.5275 0 106400 -330.5275 -330.5275 0.02439539 -0.052565989 0.12002973 0.0057224268 -330.5275 0 106500 -330.5275 -330.5275 0.050682023 0.13898676 -0.0059614688 0.01902078 -330.5275 0 106600 -330.5275 -330.5275 0.0018695075 0.0022812581 0.001534591 0.0017926733 -330.5275 0 106700 -330.5275 -330.5275 4.6343759e-07 5.7547538e-06 -3.3761505e-06 -9.8829054e-07 -330.5275 0 106800 -330.5275 -330.5275 -1.0996009e-08 -1.9042788e-08 -5.3382504e-08 3.9437265e-08 -330.5275 0 106809 -330.5275 -330.5275 1.0353043e-08 6.9202183e-09 1.2820829e-08 1.1318082e-08 -330.5275 0 Loop time of 0.827062 on 1 procs for 644 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527495874 -330.527500101 -330.527500101 Force two-norm initial, final = 0.0682727 3.70159e-11 Force max component initial, final = 0.0474522 1.58685e-11 Final line search alpha, max atom move = 1 1.58685e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73214 | 0.73214 | 0.73214 | 0.0 | 88.52 Neigh | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.08 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 1.81 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.07844 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 106809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106809 -330.52821 -330.52821 -2.0150011 38.066427 -38.16804 -5.9433906 -330.52821 0 106900 -330.52822 -330.52822 0.0042782276 0.091282992 0.043538953 -0.12198726 -330.52822 0 107000 -330.52822 -330.52822 -0.31036549 -0.13750283 -0.41904457 -0.37454907 -330.52822 0 107100 -330.52822 -330.52822 0.0052964716 0.046712002 0.034546795 -0.065369383 -330.52822 0 107167 -330.52822 -330.52822 -0.044416342 -0.039337944 -0.056244961 -0.037666122 -330.52822 0 Loop time of 0.487063 on 1 procs for 358 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528211652 -330.528215197 -330.528215197 Force two-norm initial, final = 0.0672022 9.75029e-05 Force max component initial, final = 0.0472386 6.96148e-05 Final line search alpha, max atom move = 1 6.96148e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41346 | 0.41346 | 0.41346 | 0.0 | 84.89 Neigh | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.26 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 4.70 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.04901 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 107167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107167 -330.5284 -330.5284 -0.57866058 37.835676 -37.977865 -1.5937927 -330.5284 0 107200 -330.5284 -330.5284 0.81254727 0.7821686 0.84251427 0.81295894 -330.5284 0 107300 -330.5284 -330.5284 0.033590802 0.042489383 0.051730369 0.0065526545 -330.5284 0 107378 -330.5284 -330.5284 0.00034310804 -0.0056891084 -0.01043809 0.017156523 -330.5284 0 Loop time of 0.165402 on 1 procs for 211 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 = -330.528399412 -330.528402633 -330.528402633 Force two-norm initial, final = 0.0664366 2.60625e-05 Force max component initial, final = 0.0470031 2.12337e-05 Final line search alpha, max atom move = 1 2.12337e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14349 | 0.14349 | 0.14349 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005451 | 0.005451 | 0.005451 | 0.0 | 3.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.13 Other | | 0.01621 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:32 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.993 -525.30805 -525.30805 11256.595 -329.14132 0 100 -330.09089 -330.09089 -131.88669 107.05418 250.2874 -753.00166 -330.09089 0 200 -330.09664 -330.09664 11.44746 -3.9659077 30.737912 7.570376 -330.09664 0 300 -330.09916 -330.09916 -24.394832 -49.554594 -5.187758 -18.442142 -330.09916 0 400 -330.09946 -330.09946 33.047522 83.600677 64.646254 -49.104366 -330.09946 0 500 -330.3801 -330.3801 -575.84461 -177.32286 -1442.5386 -107.67232 -330.3801 0 600 -330.5175 -330.5175 76.608113 322.70752 -352.12962 259.24644 -330.5175 0 700 -330.54468 -330.54468 50.240779 0.73927688 82.138173 67.844887 -330.54468 0 800 -330.54756 -330.54756 -280.76873 -259.63598 -334.78321 -247.887 -330.54756 0 900 -330.561 -330.561 40.42184 50.564593 126.21587 -55.514943 -330.561 0 1000 -330.56426 -330.56426 -19.671574 34.80286 -74.544848 -19.272735 -330.56426 0 1100 -330.56569 -330.56569 27.311289 119.73999 -7.9322518 -29.873875 -330.56569 0 1200 -330.56647 -330.56647 1.7181938 18.809058 21.834001 -35.488478 -330.56647 0 1300 -330.56682 -330.56682 48.715005 19.505136 48.357003 78.282876 -330.56682 0 1400 -330.56722 -330.56722 -23.034326 -22.504597 0.43924446 -47.037626 -330.56722 0 1500 -330.56776 -330.56776 -0.58481265 0.0073465145 0.10974786 -1.8715323 -330.56776 0 1600 -330.56778 -330.56778 0.3392804 -0.80786901 -0.26652266 2.0922329 -330.56778 0 1700 -330.56778 -330.56778 1.8883153 1.3413356 0.24134995 4.0822603 -330.56778 0 1800 -330.56779 -330.56779 -0.07030659 0.020626591 -0.72000542 0.48845906 -330.56779 0 1900 -330.56779 -330.56779 0.27958471 0.14554111 0.74077516 -0.047562151 -330.56779 0 2000 -330.56779 -330.56779 0.33472886 0.41057971 -0.27588722 0.8694941 -330.56779 0 2100 -330.56779 -330.56779 0.16075167 0.13123768 0.26445649 0.086560838 -330.56779 0 2200 -330.56779 -330.56779 0.20545745 0.54300784 0.30852804 -0.23516352 -330.56779 0 2300 -330.56779 -330.56779 -0.00077405823 0.0069058351 0.038958331 -0.048186341 -330.56779 0 2400 -330.56779 -330.56779 -0.024442089 -0.0028976916 -0.049487415 -0.020941159 -330.56779 0 2500 -330.56779 -330.56779 0.00087746432 -0.0054364462 0.0084378866 -0.00036904745 -330.56779 0 2600 -330.56779 -330.56779 0.00023632021 0.00013742095 -0.0008445235 0.0014160632 -330.56779 0 2700 -330.56779 -330.56779 0.00017645117 8.3736838e-05 0.0002960895 0.00014952718 -330.56779 0 2800 -330.56779 -330.56779 1.2236075e-08 1.2747964e-06 5.4237524e-07 -1.7804634e-06 -330.56779 0 2900 -330.56779 -330.56779 -3.1222187e-09 -3.0523792e-08 -2.476619e-08 4.5923325e-08 -330.56779 0 2964 -330.56779 -330.56779 -1.4223275e-08 7.0408841e-08 -1.3478915e-08 -9.9599751e-08 -330.56779 0 Loop time of 4.18556 on 1 procs for 2964 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 = -329.141316719 -330.56778703 -330.56778703 Force two-norm initial, final = 15.1225 2.39227e-10 Force max component initial, final = 13.9398 1.23349e-10 Final line search alpha, max atom move = 1 1.23349e-10 Iterations, force evaluations = 2964 5924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0418 | 3.0418 | 3.0418 | 0.0 | 72.67 Neigh | 0.66339 | 0.66339 | 0.66339 | 0.0 | 15.85 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 3.55 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3312 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 982 Dangerous builds = 592 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2964 -329.00396 -329.00396 3664.2483 1425.6908 -2429.8771 11996.931 -329.00396 0 3000 -330.03048 -330.03048 1263.6312 387.55901 1673.186 1730.1486 -330.03048 0 3100 -330.3652 -330.3652 113.81924 169.69134 725.09026 -553.32389 -330.3652 0 3200 -330.45334 -330.45334 -410.35006 -69.644584 -631.80449 -529.6011 -330.45334 0 3300 -330.54189 -330.54189 67.344729 -11.926533 193.41026 20.550456 -330.54189 0 3400 -330.55277 -330.55277 -59.497584 -10.415932 7.6853612 -175.76218 -330.55277 0 3500 -330.55537 -330.55537 -206.39026 -66.236346 -293.12994 -259.80449 -330.55537 0 3600 -330.56021 -330.56021 -30.744178 -82.855484 19.517848 -28.894899 -330.56021 0 3700 -330.56069 -330.56069 -14.397173 -44.954489 -20.682021 22.444992 -330.56069 0 3800 -330.56091 -330.56091 -52.32565 -113.39519 -47.570833 3.9890751 -330.56091 0 3900 -330.5613 -330.5613 -9.3587782 -3.2335349 19.673311 -44.516111 -330.5613 0 4000 -330.56136 -330.56136 -13.152016 -26.628981 -10.666948 -2.1601197 -330.56136 0 4100 -330.56139 -330.56139 1.8920999 2.8459192 -1.9980728 4.8284532 -330.56139 0 4200 -330.56143 -330.56143 1.3526915 1.8878127 2.89108 -0.72081813 -330.56143 0 4300 -330.56146 -330.56146 -4.4569314 -11.720185 0.027321015 -1.6779304 -330.56146 0 4400 -330.56148 -330.56148 6.6859504 6.2249072 13.269585 0.56335938 -330.56148 0 4500 -330.56148 -330.56148 0.91760544 0.90090474 1.4312054 0.42070619 -330.56148 0 4600 -330.56148 -330.56148 1.441648 0.51402465 2.5385255 1.2723938 -330.56148 0 4700 -330.56149 -330.56149 1.3035387 2.0293716 -0.13119564 2.0124401 -330.56149 0 4800 -330.56149 -330.56149 -5.3783576 -3.7462281 -5.8225051 -6.5663395 -330.56149 0 4900 -330.56149 -330.56149 0.24420381 -0.13172831 0.5693254 0.29501432 -330.56149 0 5000 -330.56149 -330.56149 0.27277826 0.41561099 -0.068741309 0.47146511 -330.56149 0 5100 -330.56149 -330.56149 0.021024073 0.033386665 0.059103743 -0.029418189 -330.56149 0 5200 -330.56149 -330.56149 -0.082307898 -0.073708545 -0.073139169 -0.10007598 -330.56149 0 5300 -330.56149 -330.56149 -0.0022430451 -0.020002928 -0.011253943 0.024527736 -330.56149 0 5394 -330.56149 -330.56149 -0.0062056682 0.0062294257 -0.0077581962 -0.017088234 -330.56149 0 Loop time of 3.55986 on 1 procs for 2430 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 = -329.003956819 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.56552e-05 Force max component initial, final = 14.8537 2.11562e-05 Final line search alpha, max atom move = 1 2.11562e-05 Iterations, force evaluations = 2430 4856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7549 | 2.7549 | 2.7549 | 0.0 | 77.39 Neigh | 0.31531 | 0.31531 | 0.31531 | 0.0 | 8.86 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 4.23 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3385 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 765 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5394 -330.32957 -330.32957 649.5952 -1178.0965 1402.2271 1724.655 -330.32957 0 5400 -330.35075 -330.35075 454.29525 -182.22551 351.77518 1193.3361 -330.35075 0 5500 -330.35629 -330.35629 -2.2347428 -5.8341419 4.2435566 -5.1136432 -330.35629 0 5600 -330.35632 -330.35632 -1.0862477 -0.83087944 -1.2649329 -1.1629306 -330.35632 0 5700 -330.35632 -330.35632 0.37195998 1.254076 0.0037822457 -0.14197834 -330.35632 0 5800 -330.35632 -330.35632 -0.038203592 -0.070863477 -0.10235304 0.058605739 -330.35632 0 5900 -330.35632 -330.35632 -0.065838844 -0.086644078 -0.10577082 -0.0051016348 -330.35632 0 6000 -330.35632 -330.35632 0.0026120483 0.002011423 0.0024575139 0.003367208 -330.35632 0 6100 -330.35632 -330.35632 1.9194518e-06 1.9271061e-06 1.9912402e-06 1.840009e-06 -330.35632 0 6156 -330.35632 -330.35632 8.5397201e-07 9.4762935e-07 8.5503941e-07 7.5924726e-07 -330.35632 0 Loop time of 0.845213 on 1 procs for 762 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 = -330.32956583 -330.356322924 -330.356322924 Force two-norm initial, final = 3.19582 1.90754e-09 Force max component initial, final = 2.13538 1.17557e-09 Final line search alpha, max atom move = 1 1.17557e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71094 | 0.71094 | 0.71094 | 0.0 | 84.11 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 4.59 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.11 Other | | 0.07128 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6156 -330.35624 -330.35624 -2.7991145 -1.354966 -2.0440539 -4.9983237 -330.35624 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6156 -330.35624 -330.35624 -2.7991145 -1.354966 -2.0440539 -4.9983237 -330.35624 0 6200 -330.35624 -330.35624 0.2246809 0.63371457 -0.19690526 0.23723338 -330.35624 0 6300 -330.35624 -330.35624 0.0060559443 -0.0087369934 0.016352301 0.010552525 -330.35624 0 6400 -330.35624 -330.35624 0.0070598221 0.010496951 0.0056867937 0.0049957218 -330.35624 0 6500 -330.35624 -330.35624 0.00031261721 9.2472649e-05 0.0003533102 0.00049206876 -330.35624 0 6570 -330.35624 -330.35624 -5.132314e-07 -7.1295171e-07 -3.3152791e-07 -4.9521459e-07 -330.35624 0 Loop time of 0.69004 on 1 procs for 414 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35623521 -330.356235403 -330.356235403 Force two-norm initial, final = 0.00702235 1.82304e-08 Force max component initial, final = 0.00619116 4.839e-09 Final line search alpha, max atom move = 1 4.839e-09 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57819 | 0.57819 | 0.57819 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.62 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.09326 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6570 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570 -330.35623 -330.35623 -3.2505092 -1.6429511 -2.3951626 -5.713414 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6570 -330.35623 -330.35623 -3.2505092 -1.6429511 -2.3951626 -5.713414 -330.35623 0 6600 -330.35623 -330.35623 0.21792335 -0.094886874 0.53101127 0.21764566 -330.35623 0 6700 -330.35623 -330.35623 -0.062626973 0.00087557791 -0.045103503 -0.143653 -330.35623 0 6779 -330.35623 -330.35623 0.075874935 0.074615743 0.031699177 0.12130988 -330.35623 0 Loop time of 0.30835 on 1 procs for 209 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35622507 -330.356225317 -330.356225317 Force two-norm initial, final = 0.0080827 0.000183106 Force max component initial, final = 0.00707689 0.00015026 Final line search alpha, max atom move = 1 0.00015026 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23271 | 0.23271 | 0.23271 | 0.0 | 75.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045004 | 0.045004 | 0.045004 | 0.0 | 14.60 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.06 Other | | 0.03039 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6779 -330.35629 -330.35629 -3.6206112 -1.8430721 -2.7137234 -6.305038 -330.35629 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6779 -330.35629 -330.35629 -3.6206112 -1.8430721 -2.7137234 -6.305038 -330.35629 0 6800 -330.35629 -330.35629 -0.045559069 -0.10576804 -0.16851057 0.1376014 -330.35629 0 6900 -330.35629 -330.35629 -0.042995701 -0.047576153 -0.016607523 -0.064803428 -330.35629 0 7000 -330.35629 -330.35629 -0.00051787578 -0.0010979103 -0.00045738983 1.6727596e-06 -330.35629 0 7100 -330.35629 -330.35629 0.00013466592 0.00025385897 -0.00047995974 0.00063009852 -330.35629 0 7200 -330.35629 -330.35629 5.5794358e-07 5.429915e-07 5.7796948e-07 5.5286976e-07 -330.35629 0 7300 -330.35629 -330.35629 1.5190732e-08 3.5831624e-08 6.8685947e-09 2.871978e-09 -330.35629 0 7318 -330.35629 -330.35629 -1.858619e-09 -7.1194486e-09 2.4240329e-10 1.3011884e-09 -330.35629 0 Loop time of 0.796327 on 1 procs for 539 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356292306 -330.35629262 -330.35629262 Force two-norm initial, final = 0.0089717 1.1378e-11 Force max component initial, final = 0.00780967 8.81841e-12 Final line search alpha, max atom move = 1 8.81841e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68397 | 0.68397 | 0.68397 | 0.0 | 85.89 Neigh | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 5.03 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.07098 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7318 -330.35625 -330.35625 1.9050716 0.99153478 1.4178787 3.3058013 -330.35625 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7318 -330.35625 -330.35625 1.9050716 0.99153478 1.4178787 3.3058013 -330.35625 0 7400 -330.35625 -330.35625 -0.043694373 -0.061324704 -0.027677016 -0.042081399 -330.35625 0 7500 -330.35625 -330.35625 -0.00039010162 -0.00069319333 2.495808e-05 -0.00050206962 -330.35625 0 7600 -330.35625 -330.35625 -0.00011093573 -4.6507487e-05 -0.00017924285 -0.00010705685 -330.35625 0 7700 -330.35625 -330.35625 -2.8986158e-07 -3.3444879e-07 -2.3452113e-07 -3.006148e-07 -330.35625 0 7800 -330.35625 -330.35625 -2.921247e-08 -4.7493327e-08 1.3772751e-08 -5.3916833e-08 -330.35625 0 7840 -330.35625 -330.35625 -1.1258934e-08 -5.8804054e-09 -1.0349493e-08 -1.7546905e-08 -330.35625 0 Loop time of 0.768649 on 1 procs for 522 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 = -330.356249217 -330.3562493 -330.3562493 Force two-norm initial, final = 0.00470689 2.71834e-11 Force max component initial, final = 0.00409468 2.17342e-11 Final line search alpha, max atom move = 1 2.17342e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66395 | 0.66395 | 0.66395 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 5.65 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.06068 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -330.35623 -330.35623 1.7941339 0.92471463 1.3302617 3.1274255 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7840 -330.35623 -330.35623 1.7941339 0.92471463 1.3302617 3.1274255 -330.35623 0 7900 -330.35623 -330.35623 0.026178041 0.032523078 0.03557902 0.010432025 -330.35623 0 8000 -330.35623 -330.35623 7.6647603e-06 -0.00010278897 -0.00010862229 0.00023440554 -330.35623 0 8064 -330.35623 -330.35623 1.1033231e-06 1.5833e-06 4.9174902e-07 1.2349201e-06 -330.35623 0 Loop time of 0.288561 on 1 procs for 224 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356225244 -330.356225318 -330.356225318 Force two-norm initial, final = 0.00444245 3.1687e-09 Force max component initial, final = 0.00387375 1.96114e-09 Final line search alpha, max atom move = 1 1.96114e-09 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26707 | 0.26707 | 0.26707 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048084 | 0.0048084 | 0.0048084 | 0.0 | 1.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.08 Other | | 0.01641 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8064 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -330.35622 -330.35622 1.6825573 0.85622704 1.2425397 2.948905 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8064 -330.35622 -330.35622 1.6825573 0.85622704 1.2425397 2.948905 -330.35622 0 8100 -330.35622 -330.35622 -0.0081729885 0.014349371 0.068498791 -0.10736713 -330.35622 0 8200 -330.35622 -330.35622 -0.0022027469 -0.0016493302 -0.0040554743 -0.00090343628 -330.35622 0 8300 -330.35622 -330.35622 3.858115e-05 -2.6148565e-05 4.6218652e-05 9.5673364e-05 -330.35622 0 8400 -330.35622 -330.35622 1.9197684e-07 2.1213744e-07 5.0777855e-08 3.1301523e-07 -330.35622 0 8447 -330.35622 -330.35622 -1.2329066e-08 6.3612328e-08 1.1129188e-08 -1.1172872e-07 -330.35622 0 Loop time of 0.282956 on 1 procs for 383 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 = -330.356220618 -330.356220684 -330.356220684 Force two-norm initial, final = 0.00417765 1.6402e-10 Force max component initial, final = 0.00365263 1.38392e-10 Final line search alpha, max atom move = 1 1.38392e-10 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24682 | 0.24682 | 0.24682 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081458 | 0.0081458 | 0.0081458 | 0.0 | 2.88 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.13 Other | | 0.02752 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -330.35624 -330.35624 1.5700606 0.78564128 1.1547011 2.7698395 -330.35624 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8447 -330.35624 -330.35624 1.5700606 0.78564128 1.1547011 2.7698395 -330.35624 0 8500 -330.35624 -330.35624 -0.010266544 -0.0074579124 -0.0086743214 -0.014667397 -330.35624 0 8600 -330.35624 -330.35624 -0.001518048 -0.0019062742 -0.0044947573 0.0018468874 -330.35624 0 8700 -330.35624 -330.35624 -9.1035258e-05 -4.1824023e-05 -0.00010055625 -0.0001307255 -330.35624 0 8800 -330.35624 -330.35624 4.0554661e-09 -6.836289e-07 -1.5324542e-06 2.2282495e-06 -330.35624 0 8892 -330.35624 -330.35624 1.585518e-08 1.6900966e-07 -1.4375901e-07 2.2314884e-08 -330.35624 0 Loop time of 0.466725 on 1 procs for 445 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356235345 -330.356235403 -330.356235403 Force two-norm initial, final = 0.003912 2.7777e-10 Force max component initial, final = 0.00343084 2.09343e-10 Final line search alpha, max atom move = 1 2.09343e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39045 | 0.39045 | 0.39045 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01069 | 0.01069 | 0.01069 | 0.0 | 2.29 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.10 Other | | 0.06499 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8892 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8892 -330.35623 -330.35623 -0.77072781 -0.38407701 -0.56614018 -1.3619663 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8892 -330.35623 -330.35623 -0.77072781 -0.38407701 -0.56614018 -1.3619663 -330.35623 0 8900 -330.35623 -330.35623 -0.066470153 -0.49870604 0.11366171 0.18563386 -330.35623 0 9000 -330.35623 -330.35623 -0.0065087859 -0.011263744 -0.0036178908 -0.0046447231 -330.35623 0 9030 -330.35623 -330.35623 -0.013196173 0.0089521957 -0.036046385 -0.012494329 -330.35623 0 Loop time of 0.111414 on 1 procs for 138 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 = -330.35622561 -330.356225624 -330.356225624 Force two-norm initial, final = 0.00192209 4.88978e-05 Force max component initial, final = 0.00168699 4.46486e-05 Final line search alpha, max atom move = 1 4.46486e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096497 | 0.096497 | 0.096497 | 0.0 | 86.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033002 | 0.0033002 | 0.0033002 | 0.0 | 2.96 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.15 Other | | 0.0114 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -330.35622 -330.35622 -0.81203879 -0.39286377 -0.62412613 -1.4191265 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9030 -330.35622 -330.35622 -0.81203879 -0.39286377 -0.62412613 -1.4191265 -330.35622 0 9100 -330.35622 -330.35622 -0.040769536 -0.016084511 -0.021559257 -0.084664841 -330.35622 0 9200 -330.35622 -330.35622 -0.0015889241 -0.0028306668 -0.0033177578 0.0013816522 -330.35622 0 9300 -330.35622 -330.35622 -1.3792289e-05 -2.0477556e-05 9.4599805e-06 -3.0359293e-05 -330.35622 0 9400 -330.35622 -330.35622 1.7295756e-07 -2.9713851e-07 6.5530252e-07 1.6070866e-07 -330.35622 0 9500 -330.35622 -330.35622 1.6241753e-08 3.4453402e-08 -6.343829e-09 2.0615685e-08 -330.35622 0 9544 -330.35622 -330.35622 5.3882092e-09 7.7320463e-09 7.075808e-09 1.3567732e-09 -330.35622 0 Loop time of 0.598524 on 1 procs for 514 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 = -330.356220668 -330.356220684 -330.356220684 Force two-norm initial, final = 0.0020158 1.58947e-11 Force max component initial, final = 0.00175779 9.57724e-12 Final line search alpha, max atom move = 1 9.57724e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54261 | 0.54261 | 0.54261 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 1.96 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.09 Other | | 0.04355 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9544 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -330.35622 -330.35622 -0.82698731 -0.4195222 -0.61002459 -1.4514151 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9544 -330.35622 -330.35622 -0.82698731 -0.4195222 -0.61002459 -1.4514151 -330.35622 0 9600 -330.35622 -330.35622 -0.0054105657 -0.011074415 0.0080936471 -0.01325093 -330.35622 0 9700 -330.35622 -330.35622 -0.0083407003 -0.005788712 -0.0060143518 -0.013219037 -330.35622 0 9800 -330.35622 -330.35622 -7.2607875e-05 0.00010331976 -0.00045019717 0.00012905378 -330.35622 0 9900 -330.35622 -330.35622 3.7327827e-08 -1.1960543e-06 -1.001762e-06 2.3097998e-06 -330.35622 0 9992 -330.35622 -330.35622 1.6356643e-09 -2.0973123e-10 4.0956538e-09 1.0210704e-09 -330.35622 0 Loop time of 0.649003 on 1 procs for 448 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220566 -330.356220582 -330.356220582 Force two-norm initial, final = 0.00205478 1.41651e-11 Force max component initial, final = 0.00179778 5.07305e-12 Final line search alpha, max atom move = 1 5.07305e-12 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57821 | 0.57821 | 0.57821 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 3.36 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.04845 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9992 -330.35623 -330.35623 -0.85500807 -0.43699074 -0.6319611 -1.4960724 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9992 -330.35623 -330.35623 -0.85500807 -0.43699074 -0.6319611 -1.4960724 -330.35623 0 10000 -330.35623 -330.35623 -0.047918106 -0.4426589 0.11645064 0.18245394 -330.35623 0 10100 -330.35623 -330.35623 -0.0045911964 -0.01046988 0.0049520608 -0.0082557704 -330.35623 0 10200 -330.35623 -330.35623 -0.00055831183 5.9006396e-05 -0.00075571941 -0.00097822248 -330.35623 0 10300 -330.35623 -330.35623 -7.3165499e-05 -2.5737779e-05 -0.00011199902 -8.1759695e-05 -330.35623 0 10400 -330.35623 -330.35623 1.0409431e-07 9.8552521e-07 6.6451176e-07 -1.337754e-06 -330.35623 0 10500 -330.35623 -330.35623 8.0483376e-09 1.7076482e-08 2.1329458e-09 4.9355856e-09 -330.35623 0 10542 -330.35623 -330.35623 1.1178098e-09 -1.0117705e-09 1.7179954e-09 2.6472046e-09 -330.35623 0 Loop time of 0.524149 on 1 procs for 550 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 = -330.356225301 -330.356225318 -330.356225318 Force two-norm initial, final = 0.00212107 4.77658e-12 Force max component initial, final = 0.0018531 3.27894e-12 Final line search alpha, max atom move = 1 3.27894e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47488 | 0.47488 | 0.47488 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 2.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.03701 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10542 -330.35622 -330.35622 0.43106326 0.22060296 0.3187926 0.75379423 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10542 -330.35622 -330.35622 0.43106326 0.22060296 0.3187926 0.75379423 -330.35622 0 10600 -330.35622 -330.35622 0.02192862 0.019793587 0.026469845 0.019522428 -330.35622 0 10700 -330.35622 -330.35622 0.00031216069 0.000353869 0.00029695477 0.00028565829 -330.35622 0 10800 -330.35622 -330.35622 1.2393243e-06 2.1510166e-06 6.0531997e-07 9.6163635e-07 -330.35622 0 10900 -330.35622 -330.35622 -3.2215784e-09 -1.5326932e-08 1.2362375e-09 4.4259591e-09 -330.35622 0 10982 -330.35622 -330.35622 -4.7198071e-09 -2.4593789e-09 -6.6282122e-09 -5.0718303e-09 -330.35622 0 Loop time of 0.618043 on 1 procs for 440 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 = -330.356222341 -330.356222346 -330.356222346 Force two-norm initial, final = 0.00106904 1.50343e-11 Force max component initial, final = 0.00093368 8.20998e-12 Final line search alpha, max atom move = 1 8.20998e-12 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56749 | 0.56749 | 0.56749 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 1.44 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.04118 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10982 -330.35622 -330.35622 0.4240883 0.21631006 0.31331166 0.74264317 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10982 -330.35622 -330.35622 0.4240883 0.21631006 0.31331166 0.74264317 -330.35622 0 11000 -330.35622 -330.35622 0.090028029 0.053744945 0.13495314 0.081386003 -330.35622 0 11100 -330.35622 -330.35622 0.0041659049 0.0053334642 0.0031907208 0.0039735297 -330.35622 0 11200 -330.35622 -330.35622 6.3977257e-06 1.9921708e-06 1.071631e-05 6.4846962e-06 -330.35622 0 11231 -330.35622 -330.35622 -8.2925771e-06 -8.6260088e-06 -7.213752e-06 -9.0379705e-06 -330.35622 0 Loop time of 0.351991 on 1 procs for 249 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220578 -330.356220582 -330.356220582 Force two-norm initial, final = 0.0010525 1.80693e-08 Force max component initial, final = 0.000919868 1.11948e-08 Final line search alpha, max atom move = 1 1.11948e-08 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31708 | 0.31708 | 0.31708 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052488 | 0.0052488 | 0.0052488 | 0.0 | 1.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.06 Other | | 0.02939 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11231 -330.35622 -330.35622 0.41707116 0.21193115 0.30781744 0.73146488 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11231 -330.35622 -330.35622 0.41707116 0.21193115 0.30781744 0.73146488 -330.35622 0 11300 -330.35622 -330.35622 -0.0034151618 -0.002678819 -0.0043996784 -0.0031669882 -330.35622 0 11400 -330.35622 -330.35622 -0.0011613709 -0.0013650624 -0.0010465483 -0.0010725018 -330.35622 0 11471 -330.35622 -330.35622 1.2122283e-05 2.0184598e-05 3.0670727e-05 -1.4488476e-05 -330.35622 0 Loop time of 0.320298 on 1 procs for 240 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220024 -330.356220028 -330.356220028 Force two-norm initial, final = 0.0010359 4.89606e-08 Force max component initial, final = 0.000906023 3.799e-08 Final line search alpha, max atom move = 1 3.799e-08 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28792 | 0.28792 | 0.28792 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047386 | 0.0047386 | 0.0047386 | 0.0 | 1.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.06 Other | | 0.0274 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11471 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11471 -330.35622 -330.35622 0.4100567 0.20753456 0.30236488 0.72027065 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11471 -330.35622 -330.35622 0.4100567 0.20753456 0.30236488 0.72027065 -330.35622 0 11500 -330.35622 -330.35622 -0.0098777815 -0.0055313377 -0.020058904 -0.0040431024 -330.35622 0 11600 -330.35622 -330.35622 -3.816592e-05 2.4743898e-05 -1.6976433e-05 -0.00012226522 -330.35622 0 11700 -330.35622 -330.35622 -1.5581611e-07 9.5988489e-07 -1.317798e-06 -1.095352e-07 -330.35622 0 11711 -330.35622 -330.35622 4.4020612e-08 3.8460186e-08 -4.6613997e-08 1.4021565e-07 -330.35622 0 Loop time of 0.239975 on 1 procs for 240 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35622068 -330.356220684 -330.356220684 Force two-norm initial, final = 0.00101931 9.38982e-10 Force max component initial, final = 0.000892157 2.02816e-10 Final line search alpha, max atom move = 1 2.02816e-10 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20141 | 0.20141 | 0.20141 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 8.85 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.10 Other | | 0.01703 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11711 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11711 -330.35622 -330.35622 -0.20412418 -0.10320913 -0.15046454 -0.35869886 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11711 -330.35622 -330.35622 -0.20412418 -0.10320913 -0.15046454 -0.35869886 -330.35622 0 11800 -330.35622 -330.35622 0.00076513226 0.0094261661 -0.0054154864 -0.0017152828 -330.35622 0 11900 -330.35622 -330.35622 1.1059158e-06 4.5238097e-06 2.549935e-06 -3.7559973e-06 -330.35622 0 11925 -330.35622 -330.35622 -7.0257691e-07 1.7463186e-06 1.0972951e-06 -4.9513444e-06 -330.35622 0 Loop time of 0.157319 on 1 procs for 214 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 = -330.356220204 -330.356220205 -330.356220205 Force two-norm initial, final = 0.000507519 1.28179e-08 Force max component initial, final = 0.0004443 6.13294e-09 Final line search alpha, max atom move = 1 6.13294e-09 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13767 | 0.13767 | 0.13767 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044887 | 0.0044887 | 0.0044887 | 0.0 | 2.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.04 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.12 Other | | 0.01492 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11925 -330.35622 -330.35622 -0.20588729 -0.10431993 -0.15183567 -0.36150625 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11925 -330.35622 -330.35622 -0.20588729 -0.10431993 -0.15183567 -0.36150625 -330.35622 0 12000 -330.35622 -330.35622 0.00056456286 0.00063305973 0.0006391128 0.00042151605 -330.35622 0 12051 -330.35622 -330.35622 -0.00096303096 -0.0024562063 -0.0017742399 0.0013413533 -330.35622 0 Loop time of 0.126825 on 1 procs for 126 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220027 -330.356220028 -330.356220028 Force two-norm initial, final = 0.000511683 4.11887e-06 Force max component initial, final = 0.000447777 3.04236e-06 Final line search alpha, max atom move = 1 3.04236e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1144 | 0.1144 | 0.1144 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 2.21 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.10 Other | | 0.009469 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12051 -330.35622 -330.35622 -0.20860696 -0.1078827 -0.15498332 -0.36295485 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12051 -330.35622 -330.35622 -0.20860696 -0.1078827 -0.15498332 -0.36295485 -330.35622 0 12100 -330.35622 -330.35622 0.0013049636 0.0046447701 -0.016684295 0.015954416 -330.35622 0 12162 -330.35622 -330.35622 0.00025785917 -0.0022991878 0.0029193561 0.00015340924 -330.35622 0 Loop time of 0.165413 on 1 procs for 111 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 = -330.356220153 -330.356220154 -330.356220154 Force two-norm initial, final = 0.000515966 4.89256e-06 Force max component initial, final = 0.000449571 3.61604e-06 Final line search alpha, max atom move = 1 3.61604e-06 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14217 | 0.14217 | 0.14217 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 1.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.06 Other | | 0.02067 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12162 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12162 -330.35622 -330.35622 0.10430374 0.05054992 0.079699676 0.18266162 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12162 -330.35622 -330.35622 0.10430374 0.05054992 0.079699676 0.18266162 -330.35622 0 12200 -330.35622 -330.35622 0.0079502911 0.015738984 0.014356756 -0.0062448659 -330.35622 0 12300 -330.35622 -330.35622 -6.9072662e-07 -7.4053692e-07 -3.9751608e-07 -9.3412688e-07 -330.35622 0 12353 -330.35622 -330.35622 -5.3998466e-08 -4.5765756e-08 -5.0227406e-08 -6.6002235e-08 -330.35622 0 Loop time of 0.257326 on 1 procs for 191 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220053 -330.356220053 -330.356220053 Force two-norm initial, final = 0.000259329 1.36604e-10 Force max component initial, final = 0.000226252 8.17531e-11 Final line search alpha, max atom move = 1 8.17531e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19783 | 0.19783 | 0.19783 | 0.0 | 76.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036185 | 0.0036185 | 0.0036185 | 0.0 | 1.41 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.07 Other | | 0.05567 | | | 21.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12353 -330.35622 -330.35622 0.10360657 0.052573029 0.076437159 0.18180953 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12353 -330.35622 -330.35622 0.10360657 0.052573029 0.076437159 0.18180953 -330.35622 0 12400 -330.35622 -330.35622 -0.00045357172 0.0025106438 -0.0030185266 -0.00085283234 -330.35622 0 12500 -330.35622 -330.35622 -9.7969215e-09 1.8758413e-07 3.7431307e-07 -5.9128796e-07 -330.35622 0 12600 -330.35622 -330.35622 4.8071196e-10 1.2820036e-09 -1.4724064e-10 3.0737292e-10 -330.35622 0 12614 -330.35622 -330.35622 8.371636e-09 1.6070033e-08 3.6272366e-09 5.4176387e-09 -330.35622 0 Loop time of 0.382556 on 1 procs for 261 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220028 -330.356220028 -330.356220028 Force two-norm initial, final = 0.000257409 2.19536e-11 Force max component initial, final = 0.000225197 1.9905e-11 Final line search alpha, max atom move = 1 1.9905e-11 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35792 | 0.35792 | 0.35792 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056105 | 0.0056105 | 0.0056105 | 0.0 | 1.47 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.06 Other | | 0.01872 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12614 -330.35622 -330.35622 0.10316739 0.052297103 0.076094097 0.18111097 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12614 -330.35622 -330.35622 0.10316739 0.052297103 0.076094097 0.18111097 -330.35622 0 12640 -330.35622 -330.35622 -6.4957801e-05 0.0025789042 0.0012172464 -0.003991024 -330.35622 0 Loop time of 0.0543511 on 1 procs for 26 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220078 -330.356220079 -330.356220079 Force two-norm initial, final = 0.000256372 7.21626e-06 Force max component initial, final = 0.000224332 4.94345e-06 Final line search alpha, max atom move = 1 4.94345e-06 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050846 | 0.050846 | 0.050846 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.07 Other | | 0.002706 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12640 -330.35622 -330.35622 -0.051592737 -0.023535668 -0.036785906 -0.094456637 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12640 -330.35622 -330.35622 -0.051592737 -0.023535668 -0.036785906 -0.094456637 -330.35622 0 12700 -330.35622 -330.35622 -5.9344267e-05 0.00053574709 0.00025791149 -0.00097169138 -330.35622 0 12800 -330.35622 -330.35622 3.7217258e-08 -2.0364348e-08 5.8971518e-08 7.3044603e-08 -330.35622 0 12810 -330.35622 -330.35622 1.5558102e-08 1.5077932e-07 4.2598781e-08 -1.467038e-07 -330.35622 0 Loop time of 0.229198 on 1 procs for 170 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220044 -330.356220044 -330.356220044 Force two-norm initial, final = 0.000131392 2.73713e-10 Force max component initial, final = 0.000116998 1.86762e-10 Final line search alpha, max atom move = 1 1.86762e-10 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2146 | 0.2146 | 0.2146 | 0.0 | 93.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 1.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.07 Other | | 0.01103 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12810 -330.35622 -330.35622 -0.051637512 -0.026183416 -0.038088847 -0.090640272 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12810 -330.35622 -330.35622 -0.051637512 -0.026183416 -0.038088847 -0.090640272 -330.35622 0 12900 -330.35622 -330.35622 -0.00048280731 -0.00042281483 -0.00057751872 -0.00044808839 -330.35622 0 13000 -330.35622 -330.35622 -9.7874223e-09 4.6643772e-08 -7.9359757e-08 3.3537181e-09 -330.35622 0 13100 -330.35622 -330.35622 -4.5241052e-09 -2.608004e-09 9.3175815e-09 -2.0281893e-08 -330.35622 0 13104 -330.35622 -330.35622 1.0186032e-09 1.7364295e-09 9.5077448e-10 3.6860578e-10 -330.35622 0 Loop time of 0.426186 on 1 procs for 294 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220028 -330.356220028 -330.356220028 Force two-norm initial, final = 0.000128312 3.44189e-12 Force max component initial, final = 0.000112271 2.15081e-12 Final line search alpha, max atom move = 1 2.15081e-12 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38701 | 0.38701 | 0.38701 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006145 | 0.006145 | 0.006145 | 0.0 | 1.44 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.07 Other | | 0.03269 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13104 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13104 -330.35622 -330.35622 -0.051747337 -0.026252571 -0.038174664 -0.090814778 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13104 -330.35622 -330.35622 -0.051747337 -0.026252571 -0.038174664 -0.090814778 -330.35622 0 13200 -330.35622 -330.35622 -9.853366e-06 -1.0426692e-05 -1.0075986e-05 -9.0574197e-06 -330.35622 0 13280 -330.35622 -330.35622 -2.2357206e-07 -8.2115379e-07 -4.1386709e-07 5.6430469e-07 -330.35622 0 Loop time of 0.201643 on 1 procs for 176 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220031 -330.356220031 -330.356220031 Force two-norm initial, final = 0.000128572 1.34348e-09 Force max component initial, final = 0.000112487 1.01712e-09 Final line search alpha, max atom move = 1 1.01712e-09 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16641 | 0.16641 | 0.16641 | 0.0 | 82.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080721 | 0.0080721 | 0.0080721 | 0.0 | 4.00 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.08 Other | | 0.02698 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13280 -330.35622 -330.35622 0.025887439 0.013133956 0.019097903 0.045430457 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13280 -330.35622 -330.35622 0.025887439 0.013133956 0.019097903 0.045430457 -330.35622 0 13300 -330.35622 -330.35622 0.00023215254 0.00016623196 -0.00011884607 0.00064907175 -330.35622 0 13371 -330.35622 -330.35622 -3.6884739e-07 -5.1016205e-07 -4.1195987e-07 -1.8442024e-07 -330.35622 0 Loop time of 0.0719502 on 1 procs for 91 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356220027 -330.356220027 -330.356220027 Force two-norm initial, final = 6.43192e-05 3.22202e-09 Force max component initial, final = 5.62721e-05 6.31908e-10 Final line search alpha, max atom move = 0.5 3.15954e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062552 | 0.062552 | 0.062552 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 2.89 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.13 Other | | 0.00721 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13371 -330.35622 -330.35622 0.02585984 0.013117016 0.019076461 0.045386044 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13371 -330.35622 -330.35622 0.02585984 0.013117016 0.019076461 0.045386044 -330.35622 0 13400 -330.35622 -330.35622 1.2337308e-05 -0.00012861668 -5.8158745e-05 0.00022378735 -330.35622 0 13462 -330.35622 -330.35622 -3.797691e-07 -6.002596e-07 -4.0151773e-07 -1.3752997e-07 -330.35622 0 Loop time of 0.0670562 on 1 procs for 91 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.356220028 -330.356220028 -330.356220028 Force two-norm initial, final = 6.42536e-05 3.42634e-09 Force max component initial, final = 5.62171e-05 7.43507e-10 Final line search alpha, max atom move = 0.5 3.71753e-10 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058377 | 0.058377 | 0.058377 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019088 | 0.0019088 | 0.0019088 | 0.0 | 2.85 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.03 Modify | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.13 Other | | 0.006665 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.993 -525.30805 -525.30805 11256.595 -329.14132 0 100 -330.09089 -330.09089 -131.88669 107.05418 250.2874 -753.00166 -330.09089 0 200 -330.09664 -330.09664 11.44746 -3.9659077 30.737912 7.570376 -330.09664 0 300 -330.09916 -330.09916 -24.394832 -49.554594 -5.187758 -18.442142 -330.09916 0 400 -330.09946 -330.09946 33.047522 83.600677 64.646254 -49.104366 -330.09946 0 500 -330.3801 -330.3801 -575.84461 -177.32286 -1442.5386 -107.67232 -330.3801 0 600 -330.5175 -330.5175 76.608113 322.70752 -352.12962 259.24644 -330.5175 0 700 -330.54468 -330.54468 50.240779 0.73927688 82.138173 67.844887 -330.54468 0 800 -330.54756 -330.54756 -280.76873 -259.63598 -334.78321 -247.887 -330.54756 0 900 -330.561 -330.561 40.42184 50.564593 126.21587 -55.514943 -330.561 0 1000 -330.56426 -330.56426 -19.671574 34.80286 -74.544848 -19.272735 -330.56426 0 1100 -330.56569 -330.56569 27.311289 119.73999 -7.9322518 -29.873875 -330.56569 0 1200 -330.56647 -330.56647 1.7181938 18.809058 21.834001 -35.488478 -330.56647 0 1300 -330.56682 -330.56682 48.715005 19.505136 48.357003 78.282876 -330.56682 0 1400 -330.56722 -330.56722 -23.034326 -22.504597 0.43924446 -47.037626 -330.56722 0 1500 -330.56776 -330.56776 -0.58481265 0.0073465145 0.10974786 -1.8715323 -330.56776 0 1600 -330.56778 -330.56778 0.3392804 -0.80786901 -0.26652266 2.0922329 -330.56778 0 1700 -330.56778 -330.56778 1.8883153 1.3413356 0.24134995 4.0822603 -330.56778 0 1800 -330.56779 -330.56779 -0.07030659 0.020626591 -0.72000542 0.48845906 -330.56779 0 1900 -330.56779 -330.56779 0.27958471 0.14554111 0.74077516 -0.047562151 -330.56779 0 2000 -330.56779 -330.56779 0.33472886 0.41057971 -0.27588722 0.8694941 -330.56779 0 2100 -330.56779 -330.56779 0.16075167 0.13123768 0.26445649 0.086560838 -330.56779 0 2200 -330.56779 -330.56779 0.20545745 0.54300784 0.30852804 -0.23516352 -330.56779 0 2300 -330.56779 -330.56779 -0.00077405823 0.0069058351 0.038958331 -0.048186341 -330.56779 0 2400 -330.56779 -330.56779 -0.024442089 -0.0028976916 -0.049487415 -0.020941159 -330.56779 0 2500 -330.56779 -330.56779 0.00087746432 -0.0054364462 0.0084378866 -0.00036904745 -330.56779 0 2600 -330.56779 -330.56779 0.00023632021 0.00013742095 -0.0008445235 0.0014160632 -330.56779 0 2700 -330.56779 -330.56779 0.00017645117 8.3736838e-05 0.0002960895 0.00014952718 -330.56779 0 2800 -330.56779 -330.56779 1.2236075e-08 1.2747964e-06 5.4237524e-07 -1.7804634e-06 -330.56779 0 2900 -330.56779 -330.56779 -3.1222187e-09 -3.0523792e-08 -2.476619e-08 4.5923325e-08 -330.56779 0 2964 -330.56779 -330.56779 -1.4223275e-08 7.0408841e-08 -1.3478915e-08 -9.9599751e-08 -330.56779 0 Loop time of 4.70356 on 1 procs for 2964 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.141316719 -330.56778703 -330.56778703 Force two-norm initial, final = 15.1225 2.39227e-10 Force max component initial, final = 13.9398 1.23349e-10 Final line search alpha, max atom move = 1 1.23349e-10 Iterations, force evaluations = 2964 5924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.393 | 3.393 | 3.393 | 0.0 | 72.14 Neigh | 0.75737 | 0.75737 | 0.75737 | 0.0 | 16.10 Comm | 0.18227 | 0.18227 | 0.18227 | 0.0 | 3.88 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3703 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 982 Dangerous builds = 592 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2964 -329.00396 -329.00396 3664.2483 1425.6908 -2429.8771 11996.931 -329.00396 0 3000 -330.03048 -330.03048 1263.6312 387.55901 1673.186 1730.1486 -330.03048 0 3100 -330.3652 -330.3652 113.81924 169.69134 725.09026 -553.32389 -330.3652 0 3200 -330.45334 -330.45334 -410.35006 -69.644584 -631.80449 -529.6011 -330.45334 0 3300 -330.54189 -330.54189 67.344729 -11.926533 193.41026 20.550456 -330.54189 0 3400 -330.55277 -330.55277 -59.497584 -10.415932 7.6853612 -175.76218 -330.55277 0 3500 -330.55537 -330.55537 -206.39026 -66.236346 -293.12994 -259.80449 -330.55537 0 3600 -330.56021 -330.56021 -30.744178 -82.855484 19.517848 -28.894899 -330.56021 0 3700 -330.56069 -330.56069 -14.397173 -44.954489 -20.682021 22.444992 -330.56069 0 3800 -330.56091 -330.56091 -52.32565 -113.39519 -47.570833 3.9890751 -330.56091 0 3900 -330.5613 -330.5613 -9.3587782 -3.2335349 19.673311 -44.516111 -330.5613 0 4000 -330.56136 -330.56136 -13.152016 -26.628981 -10.666948 -2.1601197 -330.56136 0 4100 -330.56139 -330.56139 1.8920999 2.8459192 -1.9980728 4.8284532 -330.56139 0 4200 -330.56143 -330.56143 1.3526915 1.8878127 2.89108 -0.72081813 -330.56143 0 4300 -330.56146 -330.56146 -4.4569314 -11.720185 0.027321015 -1.6779304 -330.56146 0 4400 -330.56148 -330.56148 6.6859504 6.2249072 13.269585 0.56335938 -330.56148 0 4500 -330.56148 -330.56148 0.91760544 0.90090474 1.4312054 0.42070619 -330.56148 0 4600 -330.56148 -330.56148 1.441648 0.51402465 2.5385255 1.2723938 -330.56148 0 4700 -330.56149 -330.56149 1.3035387 2.0293716 -0.13119564 2.0124401 -330.56149 0 4800 -330.56149 -330.56149 -5.3783576 -3.7462281 -5.8225051 -6.5663395 -330.56149 0 4900 -330.56149 -330.56149 0.24420381 -0.13172831 0.5693254 0.29501432 -330.56149 0 5000 -330.56149 -330.56149 0.27277826 0.41561099 -0.068741309 0.47146511 -330.56149 0 5100 -330.56149 -330.56149 0.021024073 0.033386665 0.059103743 -0.029418189 -330.56149 0 5200 -330.56149 -330.56149 -0.082307898 -0.073708545 -0.073139169 -0.10007598 -330.56149 0 5300 -330.56149 -330.56149 -0.0022430451 -0.020002928 -0.011253943 0.024527736 -330.56149 0 5394 -330.56149 -330.56149 -0.0062056682 0.0062294257 -0.0077581962 -0.017088234 -330.56149 0 Loop time of 3.57799 on 1 procs for 2430 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.003956819 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.56552e-05 Force max component initial, final = 14.8537 2.11562e-05 Final line search alpha, max atom move = 1 2.11562e-05 Iterations, force evaluations = 2430 4856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4824 | 2.4824 | 2.4824 | 0.0 | 69.38 Neigh | 0.55048 | 0.55048 | 0.55048 | 0.0 | 15.39 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 5.28 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3558 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 765 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5394 -330.52653 -330.52653 -407.44148 -207.32736 -213.81614 -801.18095 -330.52653 0 5400 -330.52785 -330.52785 193.37417 88.173496 146.21681 345.7322 -330.52785 0 5500 -330.52944 -330.52944 -9.7828373 1.7196345 -21.779489 -9.288658 -330.52944 0 5600 -330.52944 -330.52944 -1.3639504 -3.7125032 -0.54796991 0.16862204 -330.52944 0 5700 -330.52944 -330.52944 -0.64186505 0.39144828 -2.4762922 0.15924878 -330.52944 0 5800 -330.52944 -330.52944 0.017612636 -0.066141326 0.034911266 0.084067968 -330.52944 0 5900 -330.52944 -330.52944 0.11025979 0.11343215 0.17817579 0.039171439 -330.52944 0 6000 -330.52944 -330.52944 0.025527372 0.0094545536 0.01912713 0.048000433 -330.52944 0 6100 -330.52944 -330.52944 0.0057484427 0.0069544631 0.0058609641 0.0044299009 -330.52944 0 6200 -330.52944 -330.52944 -1.6926115e-05 0.00082957841 -0.00011399984 -0.00076635692 -330.52944 0 6221 -330.52944 -330.52944 0.00091013341 0.0010695281 0.00062667209 0.0010342001 -330.52944 0 Loop time of 1.30581 on 1 procs for 827 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52652938 -330.529444882 -330.529444882 Force two-norm initial, final = 1.0633 2.00083e-06 Force max component initial, final = 0.991982 1.32355e-06 Final line search alpha, max atom move = 1 1.32355e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 79.72 Neigh | 0.044599 | 0.044599 | 0.044599 | 0.0 | 3.42 Comm | 0.065726 | 0.065726 | 0.065726 | 0.0 | 5.03 Output | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.21 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.07 Other | | 0.1378 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 6221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221 -330.30367 -330.30367 951.89713 -1119.2016 1618.2082 2356.6848 -330.30367 0 6300 -330.34021 -330.34021 109.06981 50.680984 173.5199 103.00854 -330.34021 0 6400 -330.34085 -330.34085 1.3564561 5.1693686 -1.6326265 0.53262617 -330.34085 0 6500 -330.34085 -330.34085 -0.60205598 -1.7010566 0.63588407 -0.74099547 -330.34085 0 6600 -330.34085 -330.34085 0.037190757 -1.3065778 0.59391324 0.82423679 -330.34085 0 6700 -330.34085 -330.34085 -0.00038500248 0.012527558 -0.0035607493 -0.010121816 -330.34085 0 6740 -330.34085 -330.34085 0.0088770884 0.0045343266 0.007740882 0.014356057 -330.34085 0 Loop time of 0.938661 on 1 procs for 519 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303666665 -330.340853356 -330.340853356 Force two-norm initial, final = 3.88931 3.05327e-05 Force max component initial, final = 2.91672 1.77578e-05 Final line search alpha, max atom move = 1 1.77578e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6759 | 0.6759 | 0.6759 | 0.0 | 72.01 Neigh | 0.11948 | 0.11948 | 0.11948 | 0.0 | 12.73 Comm | 0.047573 | 0.047573 | 0.047573 | 0.0 | 5.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.09509 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 127 Dangerous builds = 77 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740 -330.34074 -330.34074 0.68577795 0.44200858 0.52755847 1.0877668 -330.34074 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6740 -330.34074 -330.34074 0.68577795 0.44200858 0.52755847 1.0877668 -330.34074 0 6800 -330.34074 -330.34074 0.015492695 0.010903833 0.014951019 0.020623233 -330.34074 0 6900 -330.34074 -330.34074 0.016950162 0.018102319 0.01503394 0.017714228 -330.34074 0 6998 -330.34074 -330.34074 -1.2370975e-05 -0.00099318217 0.00053493977 0.00042112947 -330.34074 0 Loop time of 0.389288 on 1 procs for 258 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34073676 -330.340736848 -330.340736848 Force two-norm initial, final = 0.00190616 1.53982e-06 Force max component initial, final = 0.00134709 1.22995e-06 Final line search alpha, max atom move = 1 1.22995e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.345 | 0.345 | 0.345 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060625 | 0.0060625 | 0.0060625 | 0.0 | 1.56 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.08 Other | | 0.03789 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6998 -330.3407 -330.3407 0.21956721 0.13291188 0.16884635 0.35694341 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6998 -330.3407 -330.3407 0.21956721 0.13291188 0.16884635 0.35694341 -330.3407 0 7000 -330.3407 -330.3407 0.26482454 2.2124362 1.4948396 -2.9128022 -330.3407 0 7100 -330.3407 -330.3407 -0.00027865431 -0.00029855584 0.00021914363 -0.00075655072 -330.3407 0 7200 -330.3407 -330.3407 -6.8843251e-05 -7.0033466e-05 -6.2836209e-05 -7.3660079e-05 -330.3407 0 7300 -330.3407 -330.3407 -7.4502753e-07 -8.3740979e-08 -1.6553756e-06 -4.9596599e-07 -330.3407 0 7400 -330.3407 -330.3407 -6.9542216e-08 9.4842757e-09 -7.6906929e-08 -1.41204e-07 -330.3407 0 7420 -330.3407 -330.3407 -1.7133535e-09 -5.0447247e-09 -1.4038985e-08 1.3943649e-08 -330.3407 0 Loop time of 0.390063 on 1 procs for 422 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697496 -330.340697573 -330.340697573 Force two-norm initial, final = 0.00110659 5.06329e-11 Force max component initial, final = 0.000456441 1.73858e-11 Final line search alpha, max atom move = 1 1.73858e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34705 | 0.34705 | 0.34705 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096276 | 0.0096276 | 0.0096276 | 0.0 | 2.47 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03283 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7420 -330.34074 -330.34074 -0.23857663 -0.17147276 -0.18337486 -0.36088228 -330.34074 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7420 -330.34074 -330.34074 -0.23857663 -0.17147276 -0.18337486 -0.36088228 -330.34074 0 7500 -330.34074 -330.34074 0.0096548222 -0.099269288 0.17005741 -0.041823652 -330.34074 0 7600 -330.34074 -330.34074 0.0068910609 0.0092810683 0.012110542 -0.00071842787 -330.34074 0 7613 -330.34074 -330.34074 -0.0007196049 -0.0043134022 2.7920739e-05 0.0021266668 -330.34074 0 Loop time of 0.243446 on 1 procs for 193 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 = -330.340735464 -330.340735541 -330.340735541 Force two-norm initial, final = 0.0011215 6.26131e-06 Force max component initial, final = 0.000461168 5.34171e-06 Final line search alpha, max atom move = 1 5.34171e-06 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22045 | 0.22045 | 0.22045 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049701 | 0.0049701 | 0.0049701 | 0.0 | 2.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.09 Other | | 0.01775 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -330.34071 -330.34071 0.17623652 0.11951957 0.13604066 0.27314932 -330.34071 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -330.34071 -330.34071 0.17623652 0.11951957 0.13604066 0.27314932 -330.34071 0 7700 -330.34071 -330.34071 0.001766286 0.005929701 -0.0010251527 0.00039430986 -330.34071 0 7800 -330.34071 -330.34071 -1.761053e-06 0.00013013797 3.1227027e-05 -0.00016664816 -330.34071 0 7900 -330.34071 -330.34071 -2.1695052e-06 -2.1011868e-06 -1.9216602e-06 -2.4856686e-06 -330.34071 0 7969 -330.34071 -330.34071 -4.8854432e-10 -1.0759623e-09 2.6201754e-08 -2.6591425e-08 -330.34071 0 Loop time of 0.303658 on 1 procs for 356 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 = -330.340706882 -330.340706902 -330.340706902 Force two-norm initial, final = 0.000641062 4.97469e-11 Force max component initial, final = 0.000338267 3.29307e-11 Final line search alpha, max atom move = 1 3.29307e-11 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26333 | 0.26333 | 0.26333 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086567 | 0.0086567 | 0.0086567 | 0.0 | 2.85 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.13 Other | | 0.03123 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7969 -330.3407 -330.3407 0.062351755 0.047294255 0.048091917 0.091669093 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7969 -330.3407 -330.3407 0.062351755 0.047294255 0.048091917 0.091669093 -330.3407 0 8000 -330.3407 -330.3407 -0.0043063214 0.023511717 -0.0029070425 -0.033523639 -330.3407 0 8100 -330.3407 -330.3407 -0.0018082154 -0.0022770564 0.0013927319 -0.0045403216 -330.3407 0 8200 -330.3407 -330.3407 -5.4715183e-05 -4.9077256e-05 -6.0538077e-05 -5.4530217e-05 -330.3407 0 8300 -330.3407 -330.3407 -3.8394311e-07 -6.647885e-06 3.7832459e-06 1.7128098e-06 -330.3407 0 8400 -330.3407 -330.3407 -5.541027e-10 5.1514755e-09 -6.0332222e-09 -7.8056135e-10 -330.3407 0 8421 -330.3407 -330.3407 -6.896248e-09 -1.257826e-08 -3.5567088e-09 -4.5537748e-09 -330.3407 0 Loop time of 0.37864 on 1 procs for 452 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 = -330.340697554 -330.340697573 -330.340697573 Force two-norm initial, final = 0.000506945 1.78882e-11 Force max component initial, final = 0.000219275 1.55769e-11 Final line search alpha, max atom move = 1 1.55769e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32873 | 0.32873 | 0.32873 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010904 | 0.010904 | 0.010904 | 0.0 | 2.88 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.13 Other | | 0.03841 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8421 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8421 -330.34071 -330.34071 -0.052071661 -0.028777611 -0.039826649 -0.087610723 -330.34071 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8421 -330.34071 -330.34071 -0.052071661 -0.028777611 -0.039826649 -0.087610723 -330.34071 0 8500 -330.34071 -330.34071 0.0094510723 0.0088051042 0.014855412 0.0046927006 -330.34071 0 8600 -330.34071 -330.34071 -8.4511292e-05 -0.00050828644 0.00050204154 -0.00024728897 -330.34071 0 8700 -330.34071 -330.34071 -1.0318875e-06 -4.1680954e-05 3.3924836e-05 4.6604552e-06 -330.34071 0 8800 -330.34071 -330.34071 -3.7418356e-06 -4.1289048e-06 -3.4639401e-06 -3.6326618e-06 -330.34071 0 8890 -330.34071 -330.34071 -3.1029639e-08 -3.6070676e-08 -9.3291854e-08 3.6273614e-08 -330.34071 0 Loop time of 0.382491 on 1 procs for 469 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 = -330.340707536 -330.340707555 -330.340707555 Force two-norm initial, final = 0.000502104 1.32107e-10 Force max component initial, final = 0.000216595 1.15532e-10 Final line search alpha, max atom move = 1 1.15532e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33143 | 0.33143 | 0.33143 | 0.0 | 86.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012268 | 0.012268 | 0.012268 | 0.0 | 3.21 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.13 Other | | 0.03823 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8890 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8890 -330.3407 -330.3407 0.040444626 0.02389028 0.030994849 0.066448748 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8890 -330.3407 -330.3407 0.040444626 0.02389028 0.030994849 0.066448748 -330.3407 0 8900 -330.3407 -330.3407 -0.0017828998 -0.0014924889 -0.0041230974 0.00026688704 -330.3407 0 9000 -330.3407 -330.3407 -0.00022529697 -0.0003409977 -0.00018386462 -0.00015102859 -330.3407 0 9041 -330.3407 -330.3407 1.4078456e-05 1.1205973e-05 1.1695753e-05 1.9333643e-05 -330.3407 0 Loop time of 0.116018 on 1 procs for 151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340700145 -330.34070015 -330.34070015 Force two-norm initial, final = 0.000261879 3.65883e-08 Force max component initial, final = 0.000111201 2.39427e-08 Final line search alpha, max atom move = 1 2.39427e-08 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10144 | 0.10144 | 0.10144 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032907 | 0.0032907 | 0.0032907 | 0.0 | 2.84 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.03 Modify | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.12 Other | | 0.01112 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9041 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9041 -330.3407 -330.3407 0.01181981 0.004815784 0.0090214296 0.021622218 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9041 -330.3407 -330.3407 0.01181981 0.004815784 0.0090214296 0.021622218 -330.3407 0 9100 -330.3407 -330.3407 0.002469905 0.0021231437 0.0016319182 0.003654653 -330.3407 0 9200 -330.3407 -330.3407 8.3371341e-06 0.00015936091 -0.00025580669 0.00012145718 -330.3407 0 9300 -330.3407 -330.3407 1.6984889e-07 1.5514122e-06 -1.0211958e-06 -2.0669779e-08 -330.3407 0 9396 -330.3407 -330.3407 -5.125865e-09 -6.2827265e-09 -2.600194e-09 -6.4946745e-09 -330.3407 0 Loop time of 0.387153 on 1 procs for 355 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697568 -330.340697573 -330.340697573 Force two-norm initial, final = 0.000244698 1.20019e-11 Force max component initial, final = 0.000105457 8.04299e-12 Final line search alpha, max atom move = 1 8.04299e-12 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35217 | 0.35217 | 0.35217 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079765 | 0.0079765 | 0.0079765 | 0.0 | 2.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.08 Other | | 0.02661 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9396 -330.3407 -330.3407 -0.016735109 -0.014072555 -0.012961078 -0.023171692 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9396 -330.3407 -330.3407 -0.016735109 -0.014072555 -0.012961078 -0.023171692 -330.3407 0 9400 -330.3407 -330.3407 0.017195197 -0.094202011 0.12199935 0.023788254 -330.3407 0 9481 -330.3407 -330.3407 0.00021944697 0.00021200574 0.00022523201 0.00022110317 -330.3407 0 Loop time of 0.0593669 on 1 procs for 85 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 = -330.340699819 -330.340699823 -330.340699823 Force two-norm initial, final = 0.000245848 7.18828e-07 Force max component initial, final = 0.000106739 2.78927e-07 Final line search alpha, max atom move = 1 2.78927e-07 Iterations, force evaluations = 85 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052048 | 0.052048 | 0.052048 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 2.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Modify | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.13 Other | | 0.005557 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9481 -330.3407 -330.3407 0.012180665 0.00960712 0.0094749249 0.017459949 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9481 -330.3407 -330.3407 0.012180665 0.00960712 0.0094749249 0.017459949 -330.3407 0 9500 -330.3407 -330.3407 0.00495206 0.0041469828 0.005391997 0.0053172003 -330.3407 0 9600 -330.3407 -330.3407 -4.049209e-05 0.00026259965 -0.00029420589 -8.9870025e-05 -330.3407 0 9700 -330.3407 -330.3407 -5.6547503e-08 -6.0316833e-08 -4.6510787e-08 -6.2814888e-08 -330.3407 0 9735 -330.3407 -330.3407 -6.1171122e-09 -2.9851104e-09 -1.7508501e-09 -1.3615376e-08 -330.3407 0 Loop time of 0.355572 on 1 procs for 254 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 = -330.340698093 -330.340698094 -330.340698094 Force two-norm initial, final = 0.000124841 2.20016e-11 Force max component initial, final = 5.41929e-05 1.68612e-11 Final line search alpha, max atom move = 1 1.68612e-11 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32752 | 0.32752 | 0.32752 | 0.0 | 92.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063965 | 0.0063965 | 0.0063965 | 0.0 | 1.80 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.08 Other | | 0.02133 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9735 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9735 -330.3407 -330.3407 0.0048187542 0.0046567569 0.0037558714 0.0060436342 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9735 -330.3407 -330.3407 0.0048187542 0.0046567569 0.0037558714 0.0060436342 -330.3407 0 9800 -330.3407 -330.3407 -0.0048676571 -0.0064668765 -0.0030698928 -0.0050662018 -330.3407 0 9879 -330.3407 -330.3407 0.00039321917 0.00054405753 0.00024164598 0.000393954 -330.3407 0 Loop time of 0.258726 on 1 procs for 144 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697571 -330.340697573 -330.340697573 Force two-norm initial, final = 0.000121901 8.86021e-07 Force max component initial, final = 5.26611e-05 6.73759e-07 Final line search alpha, max atom move = 1 6.73759e-07 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20106 | 0.20106 | 0.20106 | 0.0 | 77.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038378 | 0.0038378 | 0.0038378 | 0.0 | 1.48 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.01 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.06 Other | | 0.05366 | | | 20.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9879 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9879 -330.3407 -330.3407 -0.0019215648 0.00048639421 -0.001494968 -0.0047561207 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9879 -330.3407 -330.3407 -0.0019215648 0.00048639421 -0.001494968 -0.0047561207 -330.3407 0 9900 -330.3407 -330.3407 -9.0750267e-05 -0.00023142681 -0.00040076546 0.00035994147 -330.3407 0 10000 -330.3407 -330.3407 -2.3033612e-05 -2.4596283e-05 -2.6194301e-05 -1.8310252e-05 -330.3407 0 10100 -330.3407 -330.3407 -2.7179071e-08 -1.6829679e-07 1.4265307e-07 -5.5893498e-08 -330.3407 0 10136 -330.3407 -330.3407 8.7040544e-08 1.4186591e-07 5.6304016e-08 6.2951709e-08 -330.3407 0 Loop time of 0.431046 on 1 procs for 257 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340698257 -330.340698258 -330.340698258 Force two-norm initial, final = 0.000121584 2.08133e-10 Force max component initial, final = 5.20097e-05 1.75686e-10 Final line search alpha, max atom move = 1 1.75686e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35675 | 0.35675 | 0.35675 | 0.0 | 82.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065289 | 0.0065289 | 0.0065289 | 0.0 | 1.51 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.07 Other | | 0.06738 | | | 15.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -330.3407 -330.3407 0.0020550473 0.00061637998 0.0015605291 0.0039882328 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10136 -330.3407 -330.3407 0.0020550473 0.00061637998 0.0015605291 0.0039882328 -330.3407 0 10200 -330.3407 -330.3407 -1.7941914e-06 -0.00025911692 -2.3726571e-05 0.00027746092 -330.3407 0 10300 -330.3407 -330.3407 2.9287028e-07 1.975443e-07 5.7608833e-07 1.0497822e-07 -330.3407 0 10333 -330.3407 -330.3407 2.4968699e-08 4.8625643e-08 1.4130375e-08 1.2150079e-08 -330.3407 0 Loop time of 0.19153 on 1 procs for 197 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 = -330.340697764 -330.340697764 -330.340697764 Force two-norm initial, final = 6.09499e-05 6.95493e-11 Force max component initial, final = 2.61834e-05 6.02179e-11 Final line search alpha, max atom move = 1 6.02179e-11 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16816 | 0.16816 | 0.16816 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051184 | 0.0051184 | 0.0051184 | 0.0 | 2.67 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.11 Other | | 0.018 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333 -330.3407 -330.3407 0.00027097255 -0.00056375098 0.00018724735 0.0011894213 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10333 -330.3407 -330.3407 0.00027097255 -0.00056375098 0.00018724735 0.0011894213 -330.3407 0 10400 -330.3407 -330.3407 -0.00051663444 -0.0008698155 -0.00081126338 0.00013117555 -330.3407 0 10500 -330.3407 -330.3407 -1.1864533e-06 -8.5657059e-06 7.3839144e-06 -2.3775682e-06 -330.3407 0 10576 -330.3407 -330.3407 -6.5376836e-09 -5.2124767e-09 -1.3156594e-08 -1.2439803e-09 -330.3407 0 Loop time of 0.217414 on 1 procs for 243 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 = -330.340697572 -330.340697573 -330.340697573 Force two-norm initial, final = 6.07268e-05 2.04223e-11 Force max component initial, final = 2.58246e-05 1.62931e-11 Final line search alpha, max atom move = 1 1.62931e-11 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18775 | 0.18775 | 0.18775 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064838 | 0.0064838 | 0.0064838 | 0.0 | 2.98 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.13 Other | | 0.02287 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10576 -330.3407 -330.3407 -0.0015127747 -0.0017431722 -0.0011859615 -0.0016091903 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10576 -330.3407 -330.3407 -0.0015127747 -0.0017431722 -0.0011859615 -0.0016091903 -330.3407 0 10600 -330.3407 -330.3407 -0.001505807 0.00037802214 -0.0019595073 -0.0029359358 -330.3407 0 10700 -330.3407 -330.3407 -2.1365204e-06 -3.9981028e-06 -1.4990312e-06 -9.1242718e-07 -330.3407 0 10793 -330.3407 -330.3407 1.8263139e-08 -1.2366249e-07 1.1953275e-08 1.6649863e-07 -330.3407 0 Loop time of 0.193459 on 1 procs for 217 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 = -330.340697682 -330.340697683 -330.340697683 Force two-norm initial, final = 6.08009e-05 4.61365e-10 Force max component initial, final = 2.61496e-05 2.06191e-10 Final line search alpha, max atom move = 1 2.06191e-10 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16749 | 0.16749 | 0.16749 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056989 | 0.0056989 | 0.0056989 | 0.0 | 2.95 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.12 Other | | 0.01999 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10793 -330.3407 -330.3407 0.00098066992 0.0010180259 0.00076600443 0.0011579794 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10793 -330.3407 -330.3407 0.00098066992 0.0010180259 0.00076600443 0.0011579794 -330.3407 0 10800 -330.3407 -330.3407 -0.013370268 -0.0071483442 -0.026411469 -0.006550991 -330.3407 0 10900 -330.3407 -330.3407 -2.4958374e-06 -1.1130001e-06 -2.9341599e-06 -3.4403523e-06 -330.3407 0 11000 -330.3407 -330.3407 1.9366903e-09 1.1919685e-08 -3.8402801e-09 -2.2693337e-09 -330.3407 0 11047 -330.3407 -330.3407 -1.9627541e-09 -2.4091457e-09 -3.7036283e-09 2.2451156e-10 -330.3407 0 Loop time of 0.41663 on 1 procs for 254 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34069759 -330.34069759 -330.34069759 Force two-norm initial, final = 3.04332e-05 6.56934e-12 Force max component initial, final = 1.31201e-05 4.58656e-12 Final line search alpha, max atom move = 1 4.58656e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3735 | 0.3735 | 0.3735 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068195 | 0.0068195 | 0.0068195 | 0.0 | 1.64 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.07 Other | | 0.03596 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11047 -330.3407 -330.3407 0.00053491896 0.00072375872 0.00042273055 0.00045826761 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11047 -330.3407 -330.3407 0.00053491896 0.00072375872 0.00042273055 0.00045826761 -330.3407 0 11100 -330.3407 -330.3407 1.1952648e-06 -4.2132625e-06 5.8406956e-05 -5.0607899e-05 -330.3407 0 11200 -330.3407 -330.3407 -5.7922301e-08 -4.4527932e-08 -2.4349777e-08 -1.0488919e-07 -330.3407 0 11300 -330.3407 -330.3407 -2.6157747e-08 -9.8031579e-09 -4.0431633e-08 -2.823845e-08 -330.3407 0 11318 -330.3407 -330.3407 -2.6724771e-09 -4.5113984e-09 -1.1539325e-09 -2.3521003e-09 -330.3407 0 Loop time of 0.242771 on 1 procs for 271 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 = -330.340697573 -330.340697573 -330.340697573 Force two-norm initial, final = 3.03774e-05 1.55736e-11 Force max component initial, final = 1.30305e-05 5.5869e-12 Final line search alpha, max atom move = 1 5.5869e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21023 | 0.21023 | 0.21023 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072086 | 0.0072086 | 0.0072086 | 0.0 | 2.97 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.12 Other | | 0.02496 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11318 -330.3407 -330.3407 8.8915319e-05 0.00042874703 7.9423403e-05 -0.00024142448 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11318 -330.3407 -330.3407 8.8915319e-05 0.00042874703 7.9423403e-05 -0.00024142448 -330.3407 0 11397 -330.3407 -330.3407 -2.8947131e-07 -5.9822481e-07 4.936698e-06 -5.2068871e-06 -330.3407 0 Loop time of 0.0677941 on 1 procs for 79 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 = -330.340697631 -330.340697631 -330.340697631 Force two-norm initial, final = 3.03587e-05 1.8943e-08 Force max component initial, final = 1.2941e-05 6.4482e-09 Final line search alpha, max atom move = 1 6.4482e-09 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058747 | 0.058747 | 0.058747 | 0.0 | 86.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020442 | 0.0020442 | 0.0020442 | 0.0 | 3.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.10 Other | | 0.006933 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11397 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11397 -330.3407 -330.3407 1.134956e-05 -0.0001782611 8.4848017e-06 0.00020382498 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11397 -330.3407 -330.3407 1.134956e-05 -0.0001782611 8.4848017e-06 0.00020382498 -330.3407 0 11400 -330.3407 -330.3407 -0.00052725665 8.3333983e-05 -0.002321941 0.00065683711 -330.3407 0 11500 -330.3407 -330.3407 -6.6689934e-06 -4.5173874e-06 -9.3372869e-06 -6.1523058e-06 -330.3407 0 11600 -330.3407 -330.3407 2.26302e-08 1.4934178e-08 3.3130449e-08 1.9825974e-08 -330.3407 0 11635 -330.3407 -330.3407 2.7871945e-09 1.4326235e-09 3.8870998e-09 3.0418602e-09 -330.3407 0 Loop time of 0.342363 on 1 procs for 238 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697592 -330.340697592 -330.340697592 Force two-norm initial, final = 1.5183e-05 8.90895e-12 Force max component initial, final = 6.45991e-06 4.81377e-12 Final line search alpha, max atom move = 1 4.81377e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31444 | 0.31444 | 0.31444 | 0.0 | 91.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062649 | 0.0062649 | 0.0062649 | 0.0 | 1.83 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.09 Other | | 0.0213 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11635 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11635 -330.3407 -330.3407 -9.9858917e-05 -0.00025141377 -8.2275456e-05 3.4112478e-05 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11635 -330.3407 -330.3407 -9.9858917e-05 -0.00025141377 -8.2275456e-05 3.4112478e-05 -330.3407 0 11700 -330.3407 -330.3407 5.0809707e-06 1.0408532e-05 3.7631565e-06 1.0712232e-06 -330.3407 0 11800 -330.3407 -330.3407 -2.9309538e-09 -1.0619487e-08 -4.5998087e-09 6.426434e-09 -330.3407 0 11813 -330.3407 -330.3407 -1.9824235e-08 -3.3361515e-08 3.5229553e-08 -6.1340742e-08 -330.3407 0 Loop time of 0.298553 on 1 procs for 178 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 = -330.340697573 -330.340697573 -330.340697573 Force two-norm initial, final = 1.51799e-05 9.70481e-11 Force max component initial, final = 6.48156e-06 7.59642e-11 Final line search alpha, max atom move = 1 7.59642e-11 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26669 | 0.26669 | 0.26669 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 5.56 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.06 Other | | 0.01504 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11813 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11813 -330.3407 -330.3407 -0.00021138221 -0.000325201 -0.0001680715 -0.00014087413 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11813 -330.3407 -330.3407 -0.00021138221 -0.000325201 -0.0001680715 -0.00014087413 -330.3407 0 11876 -330.3407 -330.3407 1.985793e-07 -1.0516773e-06 -4.5502942e-07 2.1024446e-06 -330.3407 0 Loop time of 0.105604 on 1 procs for 63 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697572 -330.340697572 -330.340697572 Force two-norm initial, final = 1.51846e-05 8.47911e-09 Force max component initial, final = 6.50394e-06 2.60366e-09 Final line search alpha, max atom move = 1 2.60366e-09 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098623 | 0.098623 | 0.098623 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.07 Other | | 0.005317 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 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 ***********************************************************